Gaussian 09 GINC-KIMIK2023 CBGUSER 000243665 EM64L-G09RevD.01 20-Jan-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 156.09449999999998 0 1 AuxInfo=1/0/N:9,7,5,4,11,6,12,10,8,3,2,1/CRV:9.3,11.1/rA:30OO1OCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s6;s7;s1;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18683.inp" -scrdir="/scratch/" chk=000243665.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 000243665 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 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 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 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 1.0078250 1.0078250 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 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 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 8 10 8 12 30 5 6 13 14 7 15 16 8 17 18 9 19 20 21 22 23 11 24 25 12 26 27 28 29 1.3816 1.4573 1.2075 1.4328 0.9779 1.533 1.533 1.1082 1.1105 1.5354 1.1073 1.1073 1.5016 1.1126 1.1122 1.5267 1.1081 1.1079 1.096 1.096 1.0961 1.5237 1.1043 1.1055 1.5297 1.111 1.1102 1.1048 1.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 8 12 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 1 1 2 7 7 7 21 21 22 1 1 1 11 11 24 10 10 10 12 12 26 3 3 3 11 11 28 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 30 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 2 6 6 21 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 118.3251 110.6653 111.1932 110.1524 110.3073 109.8515 109.6137 105.5716 111.2159 110.1334 110.1537 109.6857 109.7366 105.7717 110.9643 110.6369 110.9071 108.5098 110.4064 105.2437 111.6305 109.892 109.9289 109.7134 109.7088 105.801 121.6303 108.1368 130.2261 111.7021 111.6927 111.1269 107.4067 107.3451 107.3291 109.5584 108.7177 101.1446 112.5756 113.2418 110.9194 111.43 109.521 110.2323 110.523 109.7537 105.2008 110.4225 109.1148 102.4641 112.1788 112.4423 109.7592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 30 30 30 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 17 17 18 18 5 5 5 19 19 19 20 20 20 1 1 1 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 10 10 10 12 12 12 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 6 11 24 25 11 28 29 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 1 2 1 2 1 2 21 22 23 21 22 23 21 22 23 12 26 27 12 26 27 12 26 27 3 28 29 3 28 29 3 28 29 0.5867 -178.5485 -76.0106 47.3931 164.2001 60.9543 -62.7816 -179.0794 -179.672 58.5126 -57.7782 -57.6489 -179.4643 64.245 58.5 -63.3155 -179.6062 -175.705 -55.2023 61.1968 62.0973 -177.3999 -61.0008 -53.4743 67.0285 -176.5724 -179.9309 -57.9675 58.0859 -57.8555 64.1079 -179.8386 57.9332 179.8966 -64.05 -147.8498 33.1147 90.3951 -88.6405 -24.4636 156.5009 -60.1991 60.1214 179.9478 177.7348 -61.9448 57.8816 61.9108 -177.7687 -57.9424 -172.8665 64.5354 -50.7517 66.0342 -56.5639 -171.851 -60.792 176.6099 61.3228 175.1781 -62.875 61.4144 -62.8013 59.1457 -176.5649 52.7873 174.7343 -60.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5146 LenP2D= 16849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.43D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00264 0.00299 0.00331 0.00364 0.00413 0.00441 0.00719 0.01240 0.02147 0.03449 0.03495 0.03530 0.03665 0.03716 0.04535 0.04662 0.04785 0.04811 0.04834 0.04976 0.05316 0.05394 0.05494 0.05554 0.05586 0.05945 0.08140 0.08245 0.08380 0.08383 0.09587 0.11672 0.11952 0.12094 0.12146 0.12235 0.12245 0.13207 0.13857 0.14005 0.15900 0.16002 0.16029 0.16229 0.21060 0.21315 0.21902 0.21915 0.22089 0.22633 0.23688 0.24071 0.25484 0.27747 0.28971 0.29100 0.29449 0.29562 0.30148 0.30674 0.32138 0.32342 0.32375 0.32538 0.32607 0.32734 0.32800 0.32815 0.32842 0.32889 0.32968 0.32981 0.33126 0.33250 0.33681 0.34124 0.34128 0.35361 0.38391 0.42421 0.50089 0.51680 0.89200 RFO step: Lambda=-1.21615498D-08. 1 2 0.00067509 0.00000041 0.00000029 0.00000003 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 A53 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 2.65071 2.82039 2.36774 2.77791 1.87214 2.91855 2.91719 2.09399 2.09063 2.92117 2.09852 2.09821 2.87025 2.09802 2.08722 2.91779 2.09555 2.09582 2.09102 2.09084 2.08900 2.90279 2.08954 2.08385 2.91458 2.09242 2.08864 2.10154 2.08556 2.03039 1.90002 1.95696 1.91287 1.92149 1.91045 1.90363 1.85564 1.97213 1.90879 1.91538 1.90439 1.90453 1.85492 1.97573 1.91084 1.95144 1.86849 1.89979 1.85164 1.96953 1.90499 1.90580 1.91239 1.91285 1.85473 2.14504 1.92856 2.20931 1.93798 1.93661 1.94574 1.87838 1.88114 1.88124 1.93758 1.89754 1.81250 1.93870 1.94953 1.92363 1.94540 1.90053 1.91694 1.91484 1.90198 1.88313 1.95874 1.93495 1.81695 1.92585 1.93397 1.88972 0.02333 -3.09471 -1.49631 0.64136 2.68940 1.07367 -1.08869 -3.11702 -3.11569 1.04259 -0.98585 -0.99036 -3.11528 1.13948 1.04483 -1.08009 -3.10852 -3.01242 -0.92937 1.11744 1.14406 -3.05607 -1.00926 -0.87954 1.20351 -3.03286 -3.12540 -0.99473 1.02595 -0.99801 1.13265 -3.12984 1.02186 -3.13065 -1.10997 -2.70067 0.46555 1.47528 -1.64168 -0.51917 2.64705 -1.04271 1.04556 -3.14057 3.11397 -1.08093 1.01612 1.08515 -3.10976 -1.01271 -3.07791 1.09042 -0.96817 1.09164 -1.02322 -3.08181 -1.06389 3.10443 1.04584 3.11027 -1.00549 1.08732 -1.06642 1.10100 -3.08937 0.99181 -3.12395 -1.03114 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 -0.00069 -0.00073 -0.00081 -0.00085 -0.00085 -0.00089 -0.00004 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00032 -0.00013 -0.00040 -0.00040 -0.00021 -0.00048 -0.00030 -0.00012 -0.00039 0.00027 0.00022 0.00035 0.00012 0.00008 0.00021 0.00029 0.00024 0.00037 -0.00005 -0.00001 0.00000 0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00006 0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00009 -0.00003 0.00006 0.00003 -0.00005 0.00000 0.00001 0.00003 0.00003 -0.00002 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-0.00003 0.00002 -0.00010 0.00014 0.00003 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00004 0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00017 0.00000 -0.00012 -0.00007 0.00001 0.00001 -0.00025 0.00002 0.00010 -0.00002 0.00001 0.00015 -0.00001 -0.00011 0.00003 -0.00003 0.00004 0.00009 -0.00008 -0.00007 0.00116 0.00118 0.00113 -0.00083 -0.00070 -0.00076 -0.00042 -0.00042 -0.00044 -0.00043 -0.00043 -0.00045 -0.00044 -0.00043 -0.00046 -0.00079 -0.00062 -0.00072 -0.00080 -0.00064 -0.00074 -0.00079 -0.00062 -0.00072 -0.00006 -0.00007 -0.00005 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00002 -0.00106 -0.00106 -0.00116 -0.00116 -0.00119 -0.00119 -0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00069 -0.00052 -0.00077 -0.00076 -0.00058 -0.00083 -0.00073 -0.00055 -0.00080 0.00051 0.00034 0.00046 0.00036 0.00018 0.00030 0.00053 0.00036 0.00048 2.65075 2.82040 2.36777 2.77806 1.87216 2.91854 2.91723 2.09397 2.09062 2.92118 2.09851 2.09819 2.87012 2.09800 2.08725 2.91780 2.09554 2.09581 2.09099 2.09081 2.08897 2.90279 2.08953 2.08386 2.91462 2.09239 2.08860 2.10150 2.08556 2.03038 1.90002 1.95694 1.91291 1.92149 1.91044 1.90365 1.85562 1.97209 1.90882 1.91538 1.90439 1.90453 1.85492 1.97570 1.91086 1.95134 1.86863 1.89981 1.85160 1.96953 1.90498 1.90581 1.91238 1.91283 1.85474 2.14497 1.92860 2.20934 1.93798 1.93659 1.94572 1.87839 1.88116 1.88125 1.93776 1.89754 1.81238 1.93863 1.94954 1.92364 1.94515 1.90054 1.91705 1.91482 1.90199 1.88328 1.95873 1.93484 1.81697 1.92582 1.93401 1.88981 0.02325 -3.09479 -1.49516 0.64254 2.69053 1.07284 -1.08939 -3.11778 -3.11611 1.04217 -0.98629 -0.99080 -3.11570 1.13902 1.04439 -1.08052 -3.10898 -3.01321 -0.92999 1.11672 1.14325 -3.05671 -1.01000 -0.88033 1.20289 -3.03359 -3.12546 -0.99481 1.02590 -0.99806 1.13259 -3.12988 1.02183 -3.13070 -1.10999 -2.70173 0.46449 1.47412 -1.64284 -0.52036 2.64586 -1.04275 1.04552 -3.14062 3.11395 -1.08096 1.01609 1.08512 -3.10979 -1.01275 -3.07860 1.08990 -0.96894 1.09088 -1.02380 -3.08265 -1.06462 3.10388 1.04504 3.11078 -1.00516 1.08778 -1.06607 1.10118 -3.08907 0.99234 -3.12360 -1.03066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.003377 0.000675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.806509e-08 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 8 10 8 12 30 5 6 13 14 7 15 16 8 17 18 9 19 20 21 22 23 11 24 25 12 26 27 28 29 1.4027 1.4925 1.253 1.47 0.9907 1.5444 1.5437 1.1081 1.1063 1.5458 1.1105 1.1103 1.5189 1.1102 1.1045 1.544 1.1089 1.1091 1.1065 1.1064 1.1055 1.5361 1.1057 1.1027 1.5423 1.1073 1.1053 1.1121 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 8 12 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 1 1 2 7 7 7 21 21 22 1 1 1 11 11 24 10 10 10 12 12 26 3 3 3 11 11 28 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 30 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 2 6 6 21 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 116.3328 108.8632 112.1258 109.5995 110.0935 109.4609 109.0697 106.3203 112.9947 109.3656 109.7433 109.1134 109.1213 106.279 113.2012 109.4829 111.8093 107.0567 108.8497 106.0914 112.8459 109.1476 109.1943 109.572 109.598 106.2681 122.9019 110.4986 126.5839 111.0381 110.9595 111.4825 107.6231 107.7814 107.7869 111.0154 108.7212 103.8484 111.0791 111.7 110.2161 111.4629 108.8921 109.8327 109.7123 108.9754 107.8953 112.2275 110.8645 104.1033 110.3429 110.8082 108.2728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 8 30 30 30 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 17 17 18 18 5 5 5 19 19 19 20 20 20 1 1 1 24 24 24 25 25 25 10 10 10 26 26 26 27 27 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 10 10 10 12 12 12 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 6 11 24 25 11 28 29 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 1 2 1 2 1 2 21 22 23 21 22 23 21 22 23 12 26 27 12 26 27 12 26 27 3 28 29 3 28 29 3 28 1.3367 -177.3139 -85.7325 36.7473 154.0915 61.5166 -62.3774 -178.5921 -178.5158 59.7357 -56.485 -56.7436 -178.4922 65.2871 59.8642 -61.8843 -178.105 -172.5991 -53.2488 64.0249 65.5496 -175.1001 -57.8265 -50.3942 68.9562 -173.7702 -179.0723 -56.994 58.7828 -57.1819 64.8963 -179.3269 58.5485 -179.3732 -63.5964 -154.7371 26.6739 84.5275 -94.0615 -29.7463 151.6646 -59.7431 59.9064 -179.9416 178.4176 -61.9329 58.2192 62.1746 -178.1759 -58.0238 -176.3511 62.4764 -55.4723 62.5464 -58.6261 -176.5749 -60.9566 177.8709 59.9221 178.2052 -57.6105 62.2991 -61.1016 63.0827 -177.0078 56.8264 -178.9892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:9,7,5,4,11,6,12,10,8,3,2,1/CRV:9.3,11.1/rA:30OO1OCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s6;s7;s1;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262007 0.000000 4.860780 5.217870 0.000000 3.620254 2.948969 7.334217 0.000000 4.819688 4.427572 8.756511 1.532966 0.000000 2.335580 2.460631 6.728007 1.532960 2.529634 0.000000 6.107368 5.355214 9.570374 2.532022 1.535439 3.894568 0.000000 1.381570 1.207529 5.448603 2.500351 3.859172 1.501555 5.031404 0.000000 7.337427 6.778765 10.991715 3.892361 2.533063 5.062674 1.526658 6.352239 0.000000 1.457321 2.718285 3.781482 4.867706 6.183071 3.714247 7.386030 2.437852 8.688545 0.000000 2.435585 3.106485 2.433658 5.200021 6.603524 4.384134 7.604765 3.094500 8.987397 1.523678 0.000000 3.794923 4.357737 1.432803 6.696212 8.121655 5.871675 9.095764 4.519068 10.498484 2.522884 1.529749 0.000000 3.759091 3.119307 6.812822 1.108237 2.179167 2.175311 2.764141 2.769508 4.187633 4.883092 4.889959 6.371589 0.000000 4.024352 2.701830 7.484921 1.110540 2.182876 2.173979 2.774264 2.698608 4.194948 5.094345 5.422052 6.835388 1.766990 0.000000 5.086575 4.711080 9.365471 2.178225 1.107306 2.768380 2.174663 4.137471 2.762855 6.461493 7.099031 8.594748 3.098011 2.545762 0.000000 4.871427 4.959120 8.833901 2.178456 1.107267 2.762830 2.175288 4.178519 2.764248 6.288860 6.696302 8.225426 2.548712 3.101597 1.765978 0.000000 2.841909 2.976246 7.516715 2.188623 2.752312 1.112596 4.190618 2.133840 5.174516 4.167170 5.110184 6.522729 3.104135 2.570694 2.525761 3.058633 0.000000 2.387172 3.289942 6.763371 2.191744 2.803891 1.112184 4.222992 2.157824 5.227326 3.832764 4.459454 5.951684 2.536616 3.105752 3.145816 2.576308 1.767913 0.000000 6.359618 5.227439 9.690050 2.763238 2.177883 4.190826 1.108072 5.136708 2.167890 7.542492 7.762364 9.203379 3.084523 2.541630 2.539147 3.093757 4.405664 4.763377 0.000000 6.190418 5.453881 9.178665 2.764682 2.178218 4.188549 1.107887 5.171495 2.167692 7.396791 7.397344 8.861018 2.533237 3.099802 3.093498 2.539947 4.732797 4.409063 1.767425 0.000000 7.417963 7.174620 11.089646 4.226105 2.805193 5.228836 2.183873 6.593822 1.095985 8.809074 9.096332 10.619011 4.423499 4.768572 3.127575 2.582526 5.390941 5.158206 3.092588 2.537755 0.000000 7.559283 7.003849 11.516120 4.224842 2.804456 5.230223 2.183782 6.566239 1.096021 8.931362 9.395184 10.905956 4.760363 4.426029 2.580155 3.128056 5.105752 5.463549 2.538019 3.092341 1.766676 0.000000 8.241279 7.513087 11.637088 4.702433 3.491450 5.996131 2.176815 7.199090 1.096138 9.547535 9.742884 11.232176 4.863612 4.872502 3.772788 3.774506 6.162592 6.206295 2.503760 2.503979 1.766072 1.765919 0.000000 2.091951 2.547838 4.188810 5.121649 6.476412 4.019686 7.645858 2.634008 8.975696 1.104337 2.198432 2.858449 5.273665 5.125501 6.634978 6.743004 4.287377 4.390429 7.654425 7.750099 9.213689 9.133054 9.816085 0.000000 1.992151 3.739284 4.122643 5.608893 6.792502 4.302935 8.093539 3.256784 9.306400 1.105486 2.207503 2.827079 5.666671 5.954226 7.012730 6.761304 4.637577 4.200839 8.341997 8.133346 9.331326 9.513260 10.220272 1.820292 0.000000 2.724580 2.531656 2.731462 4.710298 6.191751 4.180484 7.032505 2.854536 8.482872 2.164974 1.110966 2.183118 4.323214 4.779132 6.743481 6.425272 4.980946 4.459554 7.082341 6.781592 8.691359 8.927701 9.158915 2.517284 3.112234 0.000000 2.626621 3.668059 2.642241 5.163862 6.454589 4.400269 7.440000 3.385084 8.759824 2.173510 1.110204 2.172712 4.712776 5.584026 7.056058 6.383802 5.243747 4.228995 7.740604 7.134386 8.748311 9.248868 9.513930 3.108735 2.568084 1.764538 0.000000 4.194907 4.373602 2.076113 7.021347 8.494686 6.212052 9.449608 4.757884 10.886056 2.828910 2.199257 1.104807 6.795542 6.997734 8.884538 8.721036 6.754855 6.459707 9.437433 9.285401 11.102989 11.230151 11.605900 2.722111 3.231883 2.548659 3.107922 0.000000 4.118449 5.127424 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0.09040 0.05723 0.05099 -0.04932 0.06553 0.17353 -0.48134 0.75219 -1.08484 -1.09826 0.58435 -0.14131 0.45132 0.26883 0.39402 -0.41465 -0.54415 -0.04013 -0.08000 0.66575 0.11735 0.08752 0.03923 0.06844 -0.01348 -0.13310 -0.22780 -0.07373 -0.15666 0.07545 -0.03535 -0.07911 -0.11780 0.08631 0.24888 0.13080 0.04201 -0.27624 0.13070 0.12409 -0.01102 -0.02318 -0.00248 0.00474 0.00051 0.01216 0.03154 -0.00006 0.00164 -0.02647 -0.00028 -0.00161 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 H 1S 2S 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 30 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 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 H 1S|2S|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|30 H 1S|2S 1.13235 0.85930 0.94940 0.88004 0.99005 1.21919 1.23232 0.14914 0.40368 0.43304 1.13243 0.85924 0.97263 0.83121 1.29863 1.06781 1.05105 0.41864 0.26102 0.31792 1.13230 0.85955 0.94467 0.88932 1.25595 1.24457 0.96050 0.48378 0.46306 0.19222 1.17427 0.81426 0.72365 0.61472 0.86347 0.92603 0.87603 0.06521 0.19948 0.11895 1.17429 0.81424 0.72557 0.60488 0.86720 0.90979 0.88437 0.04857 0.18228 0.13032 1.17422 0.81416 0.72405 0.65357 0.86596 0.92550 0.90399 0.09138 0.21992 0.15336 1.17429 0.81428 0.72482 0.60045 0.86453 0.91269 0.88364 0.05060 0.18479 0.14721 1.17459 0.81387 0.80768 0.23057 0.89249 0.80937 0.76680 0.04147 0.10368 0.12258 1.17423 0.81434 0.72639 0.67351 0.88452 0.91660 0.91832 0.15368 0.22141 0.22359 1.17440 0.81417 0.74907 0.61047 0.69869 0.96270 0.93317 0.04908 0.18756 0.12611 1.17426 0.81424 0.72880 0.60207 0.87952 0.93118 0.87263 0.07415 0.17686 0.13901 1.17438 0.81426 0.74370 0.60265 0.89484 0.93939 0.76245 0.11073 0.21202 0.08200 0.51326 0.28280 0.51020 0.26645 0.51439 0.29631 0.51479 0.29358 0.50484 0.25938 0.50566 0.24566 0.51436 0.28567 0.51454 0.28745 0.51500 0.27174 0.51498 0.27169 0.51528 0.26451 0.51215 0.26781 0.51457 0.26055 0.50919 0.25400 0.50749 0.26179 0.51802 0.28956 0.51541 0.27153 0.49546 0.16969 -1.4463 0.0657 0.9490 1.7311 -81.2377 -78.6584 -71.7939 6.5483 4.4731 -0.5737 -4.0077 -1.4284 5.4361 6.5483 4.4731 -0.5737 -49.7827 2.9147 -13.0286 4.4249 42.9887 39.4062 14.0533 11.1991 3.7060 -14.6888 -6276.9277 -260.2386 -418.4664 36.5591 309.5947 -112.2454 -25.5876 -1.0301 -27.9316 -988.5387 -998.6060 -121.4754 -83.0591 25.4265 -15.1458 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 0 156.09449999999998 AuxInfo=1/0/N:9,7,5,4,11,6,12,10,8,3,2,1/CRV:9.3,11.1/rA:30OO1OCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s6;s7;s1;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333844 0.000000 4.995001 5.455161 0.000000 3.737176 2.955151 7.709954 0.000000 4.945739 4.442821 9.158657 1.544428 0.000000 2.401391 2.478979 6.965522 1.543713 2.562079 0.000000 6.272825 5.397819 10.078015 2.576834 1.545818 3.948386 0.000000 1.402697 1.252955 5.644866 2.556847 3.921242 1.518872 5.131230 0.000000 7.513982 6.835244 11.520093 3.955526 2.574283 5.136301 1.544027 6.462859 0.000000 1.492486 2.760305 3.855148 4.982796 6.313938 3.789144 7.556418 2.460155 8.873803 0.000000 2.496284 3.321851 2.501004 5.477589 6.887266 4.545926 7.968617 3.236282 9.359079 1.536092 0.000000 3.865167 4.483932 1.470006 6.929150 8.373955 6.011590 9.423078 4.617800 10.842470 2.544033 1.542329 0.000000 3.932632 3.146626 7.291064 1.108093 2.182032 2.179616 2.799251 2.852987 4.246687 5.072625 5.249970 6.702530 0.000000 4.090575 2.672954 7.827054 1.106312 2.187049 2.173231 2.830639 2.729248 4.260857 5.138905 5.674718 7.012402 1.772220 0.000000 5.164167 4.706274 9.688676 2.180793 1.110489 2.802305 2.178741 4.173140 2.793190 6.531667 7.319781 8.770003 3.097117 2.531362 0.000000 5.012289 4.985461 9.249584 2.185548 1.110323 2.782341 2.178720 4.237902 2.804023 6.456245 6.978654 8.508390 2.553291 3.103231 1.776867 0.000000 2.835921 3.000801 7.685130 2.181487 2.752982 1.110225 4.216750 2.128100 5.212436 4.175670 5.208468 6.591850 3.095001 2.565249 2.532591 3.036251 0.000000 2.456915 3.291440 6.966208 2.206787 2.871126 1.104511 4.295093 2.147312 5.335841 3.933799 4.572073 6.087795 2.529738 3.104545 3.229200 2.642726 1.769833 0.000000 6.497414 5.249024 10.164387 2.794747 2.178017 4.239623 1.108915 5.223607 2.181937 7.667639 8.106050 9.485771 3.101071 2.594447 2.536329 3.092475 4.441453 4.823170 0.000000 6.387404 5.514925 9.763332 2.809592 2.178731 4.234106 1.109061 5.286930 2.182382 7.615364 7.813885 9.259560 2.575460 3.167492 3.093101 2.528265 4.750423 4.457743 1.774472 0.000000 7.600299 7.236942 11.631722 4.284282 2.841155 5.290933 2.198878 6.700072 1.106519 9.017405 9.467362 10.987152 4.484372 4.828144 3.152406 2.617724 5.407593 5.259644 3.108752 2.549908 0.000000 7.693928 7.034432 11.971710 4.274171 2.841183 5.295850 2.197811 6.649843 1.106424 9.061934 9.711077 11.179179 4.806690 4.469872 2.606085 3.170643 5.137569 5.575576 2.546641 3.108302 1.786021 0.000000 8.434154 7.577925 12.212461 4.774288 3.537766 6.077910 2.203677 7.323563 1.105451 9.748319 10.148197 11.608141 4.930098 4.954084 3.811329 3.818666 6.213383 6.316181 2.530154 2.529399 1.787037 1.787023 0.000000 2.123569 2.450003 4.197342 5.095231 6.475662 4.027083 7.650735 2.581904 9.003895 1.105738 2.191804 2.828403 5.290536 5.014074 6.599461 6.793134 4.281568 4.443039 7.605222 7.786214 9.275211 9.122668 9.842928 0.000000 2.057033 3.759159 4.179125 5.770465 6.980591 4.421519 8.320207 3.287265 9.552923 1.102728 2.197320 2.823652 5.935145 6.004806 7.109799 7.021102 4.642514 4.409531 8.495502 8.431532 9.625288 9.682157 10.482983 1.811457 0.000000 2.755672 2.808343 2.770836 4.958109 6.436243 4.310383 7.359850 3.001487 8.813466 2.164959 1.107263 2.181023 4.604963 5.061665 6.961122 6.627496 5.101125 4.476468 7.425783 7.130399 8.993013 9.229713 9.522748 2.508222 3.097303 0.000000 2.713746 3.993015 2.725517 5.640436 6.937466 4.679998 8.041916 3.623799 9.364456 2.175595 1.105261 2.170017 5.317447 6.034005 7.444632 6.856164 5.412593 4.444538 8.322472 7.814164 9.345710 9.777228 10.171066 3.101207 2.537690 1.788782 0.000000 4.186446 4.357110 2.135916 7.082206 8.570649 6.226249 9.578105 4.738734 11.029465 2.781901 2.192729 1.112088 6.941527 6.994088 8.892593 8.838392 6.718036 6.486495 9.515281 9.480140 11.278409 11.307491 11.770313 2.610895 3.153966 2.547709 3.097663 0.000000 4.177657 5.214026 2.041949 7.577000 8.954614 6.496899 10.107840 5.168952 11.471505 2.822946 2.192290 1.103632 7.425218 7.732429 9.285042 9.009292 6.976099 6.468634 10.229517 9.993602 11.555970 11.761702 12.294887 3.227135 2.655008 3.102396 2.511971 1.795657 0.000000 5.128996 5.200912 0.990694 7.411348 8.886780 6.852457 9.680931 5.543327 11.157056 4.117990 2.697275 2.020911 6.910685 7.461737 9.476685 9.043330 7.644012 6.933883 9.712472 9.307976 11.319673 11.655604 11.781174 4.352067 4.663190 2.550710 3.024484 2.415711 2.875986 0.000000 2.6391220 0.2212263 0.2144070 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= 150 150 150 150 150 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5076 LenP2D= 16577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.72D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -578.336717061699 -578.454980036248 -0.118262974549 -578.572914952523 -0.117934916275 -577.709694825441 0.863220127082 -578.575338550791 -0.865643725350 -578.673802703324 -0.098464152533 -578.675425390983 -0.001622687659 -578.675656752410 -0.000231361427 -578.675684414739 -0.000027662329 -578.675695001398 -0.000010586658 -578.675694880260 0.000000121138 -578.675695151661 -0.000000271402 -578.675695196586 -0.000000044925 -578.675695211191 -0.000000014604 -578.675695211952 -0.000000000762 -578.675695211967 -0.000000000015 -578.675695211965 0.000000000002 -578.675695212 17 5.763739830053e+02 -2.752837824404e+03 8.972195857245e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.69002826e-01 2.58527493e-02 3.73371568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1 1 -0.005252001 -0.016846962 0.014185455 0.005094742 0.057446129 -0.040624952 0.015323149 -0.014315411 -0.017793386 -0.001938233 0.003989742 0.001171530 0.000753201 0.001370113 -0.004666403 -0.008027053 -0.003589283 0.000480501 -0.000746671 0.000125595 -0.000490663 -0.006321228 -0.046568438 0.037382593 -0.005585906 -0.000017715 -0.003684488 0.001905122 -0.001874732 0.004587209 -0.000243479 -0.000194379 -0.001502624 0.001224714 -0.002505611 0.004408699 -0.000261850 -0.001310253 0.000605411 -0.000241645 -0.001834465 0.001542084 -0.000275525 0.002014548 0.000757698 0.000228517 -0.001963813 -0.000607988 0.000076077 0.001096316 -0.002875664 0.002514344 0.005554515 -0.002039608 0.000649049 0.000752121 0.000894357 0.001022245 -0.000908091 0.000136912 0.001086327 -0.006556280 0.001630423 -0.001511338 0.003776152 0.005436395 -0.004976072 0.000383887 -0.004484895 0.003380368 0.001387745 -0.000870227 0.006214079 0.003655652 -0.003472374 0.003113304 0.001975935 0.002524645 0.003765696 0.001112451 0.003836496 -0.001543659 0.004597945 0.007012097 -0.004272957 0.004149963 0.003885759 -0.005153318 0.005096625 -0.007364992 0.057446129 0.010875680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.685629987372 -578.685681591268 -0.000051603896 -578.685681445336 0.000000145932 -578.685681874028 -0.000000428691 -578.685681887314 -0.000000013286 -578.685681898597 -0.000000011283 -578.685681898846 -0.000000000249 -578.685681898871 -0.000000000026 -578.685681898868 0.000000000003 -578.685681899 9 5.758162648472e+02 -2.726666366587e+03 8.844787735335e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806352 -18.761879 -18.760744 -10.029125 -9.959726 -9.949957 -9.913441 -9.904970 -9.895817 -9.891919 -9.890640 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0.927798 0.959151 0.982679 0.987831 0.996273 1.002687 1.009936 1.029757 1.047699 1.065462 1.082485 1.111375 1.118754 1.129232 1.145338 1.162673 1.184265 1.205226 1.219376 1.232956 1.319223 1.375287 1.476274 1.616375 1.677228 1.740368 22.395248 22.457802 22.520745 22.555288 22.588377 22.634096 22.635102 22.666325 22.674069 41.478255 41.509731 41.542355 29.115730 29.117079 29.119139 15.957212 15.959152 15.960355 15.955809 15.956645 15.958156 15.958415 15.958858 15.957734 2.484094 2.803366 2.555082 1.413355 1.479688 1.432729 1.578339 1.586609 1.554832 1.412180 1.207313 1.652923 1.277993 1.561944 1.036915 1.461282 1.171183 1.663718 1.382617 1.242018 1.235127 1.266351 1.350979 1.259543 1.557406 1.485073 1.230246 1.548193 1.258930 1.290071 1.546455 1.081864 1.883553 2.306237 2.407530 2.268110 2.265198 1.857690 1.684895 1.204317 0.996896 1.143549 1.020384 1.111874 1.187567 1.230577 1.475416 1.186278 1.327623 1.718596 1.496779 1.208317 1.214967 0.895395 1.470820 1.325790 1.410388 1.435351 1.496168 1.326704 1.440876 1.472931 1.417185 1.486166 1.407805 1.636550 1.363329 1.601841 1.265594 1.360670 1.311138 1.124892 1.305518 1.389567 1.693779 1.739361 1.311567 1.881422 1.528831 2.097883 1.715438 2.192952 2.104837 2.338860 2.375932 2.360536 1.488974 2.471314 1.866889 3.098301 2.299343 2.131439 1.900392 2.405146 2.306750 2.370225 2.571525 2.631678 2.742103 2.955830 2.999415 2.852396 2.932924 2.708465 2.723915 3.018185 2.837812 2.983943 2.916176 3.013314 2.898103 2.715376 2.797453 2.760996 2.489801 2.625259 2.570439 2.649034 2.591588 2.608883 2.618434 2.707763 2.578586 2.897294 2.745920 2.661448 2.848160 2.879342 2.837918 4.829917 5.033629 5.140289 57.406956 57.410065 57.414017 57.395091 57.409814 57.378691 57.394233 57.381130 57.370670 105.851852 105.849373 105.841576 5.758162648472D+02 PT1281.200S 2018-01-20T13:49:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80635 -18.76188 -18.76074 -10.02912 -9.95973 -9.94996 -9.91344 -9.90497 -9.89582 -9.89192 -9.89064 -9.88111 -1.00675 -0.93030 -0.92670 -0.73696 -0.72079 -0.69263 -0.64377 -0.61305 -0.56396 -0.54585 -0.51702 -0.49791 -0.45720 -0.44443 -0.43567 -0.42700 -0.41235 -0.40237 -0.38879 -0.37604 -0.36844 -0.36120 -0.35224 -0.34112 -0.32673 -0.32548 -0.31584 -0.29835 -0.29305 -0.28823 -0.28249 -0.27795 -0.27668 -0.25836 -0.22928 -0.21961 -0.04675 0.03168 0.04375 0.07801 0.08646 0.09477 0.10446 0.11432 0.12171 0.12488 0.13447 0.13973 0.14570 0.15301 0.15708 0.16466 0.17125 0.17871 0.18146 0.18402 0.18634 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0.50538 0.25681 0.50857 0.24436 0.51385 0.28767 0.51389 0.28957 0.51085 0.27964 0.51085 0.27937 0.51122 0.27128 0.50982 0.26539 0.51515 0.26061 0.51101 0.26245 0.50982 0.25882 0.51421 0.29724 0.51651 0.26926 0.49021 0.17538 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 30 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 H H -0.259669 -0.244144 -0.434316 -0.368294 -0.337397 -0.515347 -0.356303 0.245197 -0.692832 -0.289303 -0.393785 -0.314992 0.202255 0.224810 0.185363 0.187947 0.237810 0.247067 0.198482 0.196540 0.209515 0.209775 0.217496 0.224782 0.224238 0.226538 0.231359 0.188554 0.214236 0.334416 0.00000 -6.05831809e-01 -5.41970409e-02 3.46784225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5399 -0.1378 0.8814 1.7796 -83.5367 -78.4831 -71.2727 6.2921 4.0390 0.5758 -5.7725 -0.7189 6.4915 6.2921 4.0390 0.5758 -83.9781 6.9063 -12.7102 3.9654 42.2550 38.2449 19.1692 9.6607 3.1333 -10.4753 -6973.4615 -244.1274 -369.8998 39.4809 342.9516 -110.6273 -10.3991 -9.7323 -7.7488 -1061.1180 -1035.2980 -113.7125 -59.0319 23.6507 -25.0714 0 -578.6856819 4.293E-9 1.148E-5 -4.2917433,-0.5344976,4.826241,4.6780462,3.0028632,0.4281289 C01 [X(C9H18O3)] -0.6058318 -0.054197 0.3467842 @ -0.000005375 0.000016686 0.000009458 0.000005133 0.000002478 -0.000003437 0.000020086 0.000002114 -0.000028244 -0.000007572 -0.000000947 -0.000015078 0.000001237 -0.000002678 0.000010283 0.000036265 0.000020944 0.000012488 0.000003864 0.000002570 -0.000005280 -0.000030042 -0.000026316 -0.000002248 -0.000008253 -0.000004718 0.000005254 0.000020074 0.000011651 -0.000012533 -0.000023003 -0.000017454 -0.000016056 -0.000008069 0.000022459 0.000052224 0.000001873 0.000001264 0.000004731 -0.000001679 -0.000000937 -0.000002062 0.000000307 -0.000000040 -0.000001064 0.000000232 0.000004367 0.000000996 -0.000003870 0.000000648 -0.000004031 -0.000006820 -0.000002937 0.000001241 -0.000000757 -0.000002850 -0.000000112 -0.000002001 -0.000002004 0.000003106 0.000000390 0.000006500 0.000002074 0.000003025 -0.000001214 -0.000003948 0.000004934 -0.000001636 0.000004899 0.000004670 -0.000001803 -0.000003801 -0.000004539 -0.000005426 0.000001530 0.000001598 -0.000000916 0.000002271 0.000007535 0.000008015 0.000004690 -0.000000551 -0.000010868 -0.000009755 -0.000001063 -0.000004860 0.000000768 -0.000007630 -0.000012095 -0.000008363 156.09449999999998 AuxInfo=1/0/N:9,7,5,4,11,6,12,10,8,3,2,1/CRV:9.3,11.1/rA:30OO1OCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s6;s7;s1;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000243665 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:9,7,5,4,11,6,12,10,8,3,2,1/CRV:9.3,11.1/rA:30OO1OCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s6;s7;s1;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19353.inp" -scrdir="/scratch/" chk=000243665-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 000243665 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 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 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 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 1.0078250 1.0078250 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 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 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| 0.000148 0.000035 0.096708 0.031366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.008323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 687.6856440100 156 360 156 48 48 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 30 30 30 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 0 156.09449999999998 AuxInfo=1/0/N:9,7,5,4,11,6,12,10,8,3,2,1/CRV:9.3,11.1/rA:30OO1OCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s6;s7;s1;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333844 0.000000 4.995002 5.455161 0.000000 3.737176 2.955151 7.709954 0.000000 4.945739 4.442821 9.158657 1.544428 0.000000 2.401391 2.478980 6.965523 1.543713 2.562079 0.000000 6.272825 5.397819 10.078016 2.576834 1.545819 3.948386 0.000000 1.402696 1.252955 5.644866 2.556847 3.921242 1.518873 5.131230 0.000000 7.513982 6.835243 11.520092 3.955526 2.574283 5.136300 1.544027 6.462859 0.000000 1.492486 2.760306 3.855148 4.982796 6.313937 3.789144 7.556418 2.460154 8.873802 0.000000 2.496284 3.321851 2.501004 5.477588 6.887265 4.545926 7.968617 3.236281 9.359078 1.536092 0.000000 3.865168 4.483932 1.470006 6.929151 8.373955 6.011591 9.423078 4.617800 10.842469 2.544034 1.542329 0.000000 3.932632 3.146626 7.291064 1.108093 2.182032 2.179616 2.799251 2.852987 4.246687 5.072624 5.249969 6.702530 0.000000 4.090575 2.672954 7.827054 1.106311 2.187049 2.173230 2.830639 2.729248 4.260856 5.138905 5.674717 7.012403 1.772220 0.000000 5.164167 4.706274 9.688676 2.180793 1.110489 2.802304 2.178741 4.173140 2.793190 6.531667 7.319781 8.770003 3.097118 2.531362 0.000000 5.012288 4.985460 9.249584 2.185548 1.110322 2.782340 2.178720 4.237902 2.804023 6.456244 6.978654 8.508390 2.553291 3.103230 1.776866 0.000000 2.835920 3.000801 7.685130 2.181487 2.752982 1.110225 4.216751 2.128100 5.212436 4.175669 5.208468 6.591850 3.095001 2.565249 2.532591 3.036250 0.000000 2.456915 3.291440 6.966209 2.206787 2.871126 1.104511 4.295093 2.147312 5.335840 3.933799 4.572072 6.087796 2.529738 3.104545 3.229199 2.642725 1.769833 0.000000 6.497414 5.249024 10.164388 2.794748 2.178018 4.239624 1.108915 5.223607 2.181937 7.667639 8.106050 9.485772 3.101071 2.594447 2.536330 3.092475 4.441454 4.823170 0.000000 6.387404 5.514925 9.763333 2.809592 2.178731 4.234106 1.109061 5.286930 2.182382 7.615364 7.813885 9.259560 2.575460 3.167492 3.093101 2.528265 4.750424 4.457743 1.774472 0.000000 7.600299 7.236942 11.631723 4.284282 2.841155 5.290933 2.198879 6.700072 1.106519 9.017405 9.467362 10.987153 4.484373 4.828144 3.152407 2.617725 5.407594 5.259644 3.108753 2.549908 0.000000 7.693928 7.034432 11.971710 4.274172 2.841183 5.295849 2.197811 6.649843 1.106424 9.061934 9.711077 11.179179 4.806691 4.469872 2.606086 3.170643 5.137570 5.575576 2.546642 3.108302 1.786021 0.000000 8.434153 7.577925 12.212461 4.774288 3.537766 6.077910 2.203677 7.323563 1.105450 9.748319 10.148196 11.608141 4.930099 4.954083 3.811329 3.818665 6.213383 6.316181 2.530155 2.529398 1.787036 1.787023 0.000000 2.123569 2.450003 4.197341 5.095231 6.475663 4.027084 7.650735 2.581904 9.003895 1.105739 2.191804 2.828404 5.290536 5.014074 6.599461 6.793134 4.281569 4.443039 7.605223 7.786215 9.275212 9.122668 9.842928 0.000000 2.057033 3.759159 4.179124 5.770465 6.980591 4.421519 8.320207 3.287265 9.552923 1.102729 2.197319 2.823652 5.935145 6.004807 7.109799 7.021102 4.642514 4.409531 8.495502 8.431533 9.625289 9.682157 10.482983 1.811457 0.000000 2.755672 2.808344 2.770837 4.958109 6.436243 4.310383 7.359850 3.001487 8.813465 2.164958 1.107263 2.181023 4.604962 5.061665 6.961122 6.627496 5.101125 4.476468 7.425783 7.130399 8.993013 9.229713 9.522748 2.508221 3.097303 0.000000 2.713746 3.993015 2.725518 5.640435 6.937465 4.679998 8.041916 3.623798 9.364456 2.175595 1.105261 2.170017 5.317446 6.034004 7.444631 6.856163 5.412593 4.444538 8.322472 7.814164 9.345710 9.777228 10.171065 3.101208 2.537690 1.788781 0.000000 4.186447 4.357110 2.135915 7.082206 8.570649 6.226250 9.578106 4.738734 11.029465 2.781902 2.192730 1.112088 6.941527 6.994089 8.892594 8.838392 6.718036 6.486495 9.515281 9.480141 11.278410 11.307492 11.770313 2.610895 3.153966 2.547709 3.097663 0.000000 4.177657 5.214026 2.041949 7.577000 8.954614 6.496900 10.107840 5.168951 11.471504 2.822946 2.192290 1.103632 7.425218 7.732429 9.285042 9.009292 6.976098 6.468634 10.229517 9.993603 11.555970 11.761702 12.294887 3.227135 2.655007 3.102396 2.511971 1.795657 0.000000 5.128996 5.200912 0.990694 7.411348 8.886780 6.852457 9.680931 5.543327 11.157056 4.117990 2.697276 2.020911 6.910685 7.461737 9.476685 9.043330 7.644013 6.933884 9.712472 9.307976 11.319673 11.655604 11.781174 4.352067 4.663190 2.550711 3.024485 2.415711 2.875986 0.000000 C9H18O3 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 0 156.09449999999998 AuxInfo=1/0/N:9,7,5,4,11,6,12,10,8,3,2,1/CRV:9.3,11.1/rA:30OO1OCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s6;s7;s1;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6391219 0.2212263 0.2144070 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= 5886 NPrTT= 29226 LenC2= 5076 LenP2D= 16577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.72D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 148 149 149 149 149 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -578.351828693218 -578.460637087760 -0.108808394542 -578.527877058463 -0.067239970703 -577.967820095439 0.560056963024 -578.637465924173 -0.669645828734 -578.670758590805 -0.033292666633 -578.685019455751 -0.014260864946 -578.685619775940 -0.000600320189 -578.685638526458 -0.000018750518 -578.685640188516 -0.000001662058 -578.685669201164 -0.000029012648 -578.685669295844 -0.000000094680 -578.685669286264 0.000000009580 -578.685669302495 -0.000000016230 -578.685669305562 -0.000000003067 -578.685669305697 -0.000000000135 -578.685669305715 -0.000000000018 -578.685669306 17 5.758162432843e+02 -2.726666299035e+03 8.844787424351e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932041. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.57D-15 1.08D-09 XBig12= 1.03D+02 3.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.57D-15 1.08D-09 XBig12= 2.56D+01 1.94D+00. 90 vectors produced by pass 2 Test12= 5.57D-15 1.08D-09 XBig12= 5.26D-02 2.61D-02. 90 vectors produced by pass 3 Test12= 5.57D-15 1.08D-09 XBig12= 2.02D-05 4.15D-04. 38 vectors produced by pass 4 Test12= 5.57D-15 1.08D-09 XBig12= 1.16D-09 2.66D-06. 3 vectors produced by pass 5 Test12= 5.57D-15 1.08D-09 XBig12= 3.41D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.260 -1.917 94.653 -1.231 4.192 90.393 172.133 -1.541 156.541 -6.013 17.729 169.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT959.800S 2018-01-20T13:54:06.000+01:00 -18.80635 -18.76188 -18.76075 -10.02913 -9.95973 -9.94997 -9.91344 -9.90498 -9.89581 -9.89191 -9.89063 -9.88111 -1.00675 -0.93030 -0.92670 -0.73696 -0.72080 -0.69263 -0.64377 -0.61305 -0.56397 -0.54585 -0.51702 -0.49791 -0.45720 -0.44443 -0.43567 -0.42701 -0.41235 -0.40237 -0.38879 -0.37604 -0.36844 -0.36120 -0.35223 -0.34112 -0.32673 -0.32548 -0.31584 -0.29835 -0.29305 -0.28822 -0.28249 -0.27795 -0.27668 -0.25836 -0.22928 -0.21961 -0.04675 0.03167 0.04374 0.07801 0.08646 0.09477 0.10446 0.11432 0.12171 0.12487 0.13447 0.13972 0.14570 0.15300 0.15708 0.16466 0.17125 0.17871 0.18146 0.18402 0.18634 0.19665 0.19857 0.20142 0.20548 0.21753 0.23201 0.23580 0.24603 0.25362 0.26223 0.26714 0.27466 0.27857 0.29448 0.29997 0.31177 0.31815 0.32799 0.33605 0.35093 0.35314 0.36381 0.37841 0.39891 0.40006 0.41633 0.42117 0.44035 0.45213 0.47151 0.48880 0.49685 0.50478 0.51630 0.55842 0.61134 0.66076 0.69827 0.70502 0.73578 0.75548 0.80238 0.83245 0.83734 0.84882 0.86671 0.87389 0.88497 0.92294 0.92781 0.95915 0.98268 0.98784 0.99628 1.00268 1.00994 1.02975 1.04769 1.06546 1.08249 1.11138 1.11875 1.12923 1.14534 1.16267 1.18427 1.20523 1.21938 1.23296 1.31923 1.37529 1.47628 1.61638 1.67722 1.74038 22.39525 22.45779 22.52075 22.55528 22.58838 22.63408 22.63511 22.66633 22.67408 41.47826 41.50973 41.54236 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 30 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 H H -0.259647 -0.244124 -0.434293 -0.368203 -0.337349 -0.515354 -0.356179 0.245158 -0.692871 -0.289443 -0.393827 -0.315019 0.202232 0.224793 0.185332 0.187912 0.237810 0.247068 0.198447 0.196501 0.209512 0.209773 0.217498 0.224821 0.224270 0.226553 0.231388 0.188564 0.214253 0.334422 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.259647 -0.244124 -0.099870 0.058822 0.035895 -0.030476 0.038769 0.245158 -0.056087 0.159648 0.064115 0.087799 0.00000 -6.15953329e-01 -3.25745143e-01 -6.87164791e-02 1.42260414e+02 -1.91703488e+00 9.46525624e+01 -1.23132250e+00 4.19229410e+00 9.03930485e+01 -33.6207 -10.5986 -3.9544 -0.0006 -0.0006 0.0005 12.1923 21.2659 49.4129 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 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|A|A|A -26.2288 15.6421 48.7766 59.9511 76.1251 89.1826 100.1666 115.5224 121.2636 194.0618 218.5513 224.3898 237.2502 290.2619 325.3482 368.5800 405.7551 447.1669 484.3216 587.0381 662.5096 723.0490 751.5364 783.7251 822.1083 836.2190 880.3279 894.1902 933.2932 952.0757 978.9658 1013.3656 1047.7890 1057.1130 1064.3742 1074.7600 1092.4614 1095.1273 1113.2898 1140.2946 1186.2795 1197.7232 1239.5320 1254.7284 1261.2237 1282.1344 1287.3889 1287.9260 1291.9631 1307.4384 1340.7886 1347.8468 1357.4973 1380.9810 1386.5105 1390.2305 1441.4317 1456.5553 1463.5943 1469.2848 1472.5650 1476.0241 1479.2921 1487.1889 1487.2428 1641.1237 2951.5422 2953.1516 2968.8484 2972.0428 2975.6573 2988.2194 2994.1141 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