Gaussian 09 GINC-KIMIK2070 CBGUSER 000238560 EM64L-G09RevD.01 11-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 220.1812999999999 0 1 AuxInfo=1/0/N:5,6,18,15,16,17,11,12,13,14,8,9,7,10,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:36O1CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s4;s3;s3;s7;s8;s9;s10;s10;s11s12;s13;s14;s16s17;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3958.inp" -scrdir="/scratch/" chk=000238560.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238560 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 4 3 4 5 6 8 9 7 19 20 21 22 23 24 10 25 26 11 27 12 28 13 14 15 29 15 30 16 31 17 32 33 18 34 18 35 36 1.2086 1.5215 1.5526 1.5363 1.5373 1.4065 1.4011 1.5205 1.0971 1.0946 1.0984 1.0979 1.0951 1.0973 1.5041 1.1096 1.1142 1.3956 1.0909 1.3993 1.0884 1.4039 1.4026 1.3993 1.0892 1.3965 1.0888 1.3959 1.0931 1.398 1.0883 1.0878 1.3994 1.089 1.3979 1.0886 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 5 2 2 8 1 1 2 2 2 2 19 19 20 2 2 2 22 22 23 4 4 4 10 10 25 3 3 11 3 3 12 7 7 13 8 8 15 9 9 15 10 10 16 10 10 17 11 11 12 13 13 18 14 14 18 16 16 17 2 2 2 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 6 5 6 6 8 9 9 2 7 7 19 20 21 20 21 21 22 23 24 23 24 24 10 25 26 25 26 26 11 27 27 12 28 28 13 14 14 15 29 29 15 30 30 16 31 31 17 32 32 12 33 33 18 34 34 18 35 35 17 36 36 110.7053 108.2122 113.5948 109.1609 105.2094 109.8833 119.0843 121.885 118.9963 121.4949 121.4936 116.9295 111.5849 111.413 111.1423 107.6469 106.5505 108.2881 111.2062 112.295 111.1147 107.9341 106.4651 107.561 112.0281 111.1919 108.2401 110.7824 108.9482 105.375 120.4974 120.1739 119.3279 120.3801 120.6378 118.9804 120.1684 120.0642 119.7599 120.2027 119.7746 120.0227 120.3418 119.6682 119.9898 120.0207 119.5486 120.423 119.9115 120.2897 119.7977 119.5775 120.1491 120.2732 120.2138 119.7915 119.9946 120.2863 119.739 119.9747 119.806 120.0665 120.1275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 4 5 5 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 9 9 2 2 8 8 1 1 1 2 2 2 4 4 25 25 26 26 3 3 27 27 3 3 28 28 7 7 14 14 7 7 13 13 8 8 29 29 9 9 30 30 10 10 31 31 10 10 32 32 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 8 9 8 9 1 7 1 7 1 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 27 11 27 12 28 12 28 10 25 26 10 25 26 13 14 13 14 13 14 15 29 15 29 15 30 15 30 16 31 16 31 17 32 17 32 12 33 12 33 11 33 11 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 44.6968 -137.4596 -74.8906 102.953 162.8051 -19.3513 -135.2555 47.9893 -16.2399 167.0049 101.6381 -75.1171 56.6972 -63.6561 175.4772 -63.8575 175.7892 54.9225 -178.7558 60.8908 -59.9759 -175.7528 -54.6841 65.8404 -54.5166 66.5521 -172.9234 62.8721 -176.0592 -55.5347 178.6673 -1.669 0.7607 -179.5756 -178.5223 0.9945 -0.6768 178.8399 63.0463 -172.3853 -57.0963 -120.1985 4.3699 119.6589 -56.1366 124.8634 179.0679 0.0679 63.5922 -115.4077 -0.352 179.6787 179.9814 0.0121 0.186 -179.9732 -179.3386 0.5021 -178.6783 2.3239 0.3247 -178.6731 178.5572 -1.8242 -0.4469 179.1717 -0.1487 -179.9501 179.8205 0.0191 0.232 -179.9669 -179.6083 0.1928 0.0524 -179.9312 179.0413 -0.9423 0.1934 -179.8314 -179.4271 0.5481 -0.307 179.7816 179.6766 -0.2348 0.1839 -179.9048 -179.7913 0.12 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9695 LenP2D= 32146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.60D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00176 0.00275 0.00343 0.00613 0.00664 0.01558 0.01733 0.02031 0.02071 0.02077 0.02084 0.02098 0.02101 0.02106 0.02108 0.02113 0.02116 0.02120 0.02124 0.02126 0.02128 0.02151 0.02165 0.02991 0.04841 0.05092 0.05297 0.05514 0.05591 0.05650 0.06346 0.06419 0.06583 0.10008 0.13329 0.14800 0.15471 0.15634 0.15848 0.15965 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16019 0.16032 0.16057 0.16096 0.16154 0.16737 0.21854 0.21994 0.22000 0.22007 0.22493 0.23498 0.23585 0.23937 0.25357 0.25915 0.26674 0.27596 0.28623 0.29274 0.30529 0.30702 0.32195 0.32686 0.33836 0.33914 0.33965 0.34018 0.34132 0.34300 0.34424 0.34722 0.34874 0.34910 0.34941 0.34964 0.34998 0.35018 0.35079 0.35204 0.35884 0.41507 0.41680 0.41729 0.42079 0.45191 0.45348 0.45542 0.45901 0.45918 0.46172 0.46199 0.50903 0.82177 RFO step: Lambda=-2.66143109D-08. 1 2 0.00098618 0.00000027 0.00000012 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.37517 2.91838 2.94656 2.93342 2.94251 2.68741 2.67916 2.92186 2.08340 2.08750 2.08545 2.08744 2.08699 2.08797 2.87961 2.08378 2.09708 2.66573 2.07354 2.67330 2.06894 2.68049 2.67972 2.67367 2.07072 2.66921 2.07138 2.66971 2.06924 2.67106 2.07299 2.07052 2.67297 2.07110 2.67196 2.07118 2.07104 1.89738 1.91484 1.97299 1.91482 1.86133 1.90139 2.07431 2.14673 2.06197 2.12199 2.11005 2.05029 1.94228 1.91679 1.92909 1.89374 1.87455 1.90640 1.91740 1.96708 1.92282 1.89056 1.87562 1.88772 1.98311 1.91569 1.84471 1.92793 1.91294 1.87476 2.11371 2.08810 2.08135 2.11009 2.09936 2.07372 2.11097 2.09763 2.07455 2.09773 2.08909 2.09637 2.10087 2.08807 2.09425 2.10340 2.08447 2.09523 2.10625 2.08585 2.09107 2.08198 2.10075 2.10045 2.09943 2.08967 2.09409 2.09638 2.09068 2.09612 2.08633 2.09840 2.09846 0.92653 -2.23573 -1.16743 1.95349 2.98975 -0.17251 -2.19564 0.99013 -0.10166 3.08411 1.95504 -1.14237 1.02245 -1.07482 3.10377 -1.06085 3.12507 1.02048 -3.09245 1.09347 -1.01112 -3.10189 -0.99192 1.11825 -1.01778 1.09219 -3.08083 1.04775 -3.12547 -1.01530 3.11996 -0.02990 -0.00198 3.13135 -3.11421 0.02368 0.00686 -3.13844 0.82435 2.99264 -1.27383 -2.36111 -0.19281 1.82391 -1.25499 1.87799 2.86654 -0.28367 0.80417 -2.34603 -0.00374 3.13550 -3.13710 0.00214 -0.00608 3.13582 3.13917 -0.00213 3.13847 0.01135 0.00538 -3.12175 -3.14105 -0.00502 -0.00789 3.12814 0.00460 -3.13854 -3.13463 0.00541 0.00024 -3.13981 3.14153 0.00149 0.00092 3.14141 3.12795 -0.01475 0.00410 -3.13594 -3.13191 0.01123 -0.00479 3.13646 3.13792 -0.00403 0.00229 -3.13895 -3.14086 0.00109 -0.00005 0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00011 0.00002 0.00007 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00012 -0.00003 -0.00002 0.00005 -0.00006 -0.00005 -0.00006 0.00005 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00004 0.00003 0.00001 0.00008 0.00004 0.00003 -0.00006 -0.00003 -0.00005 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00038 -0.00027 -0.00049 -0.00039 -0.00038 -0.00028 0.00000 0.00010 0.00007 0.00016 0.00000 0.00009 0.00053 0.00052 0.00050 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0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00046 -0.00058 -0.00063 -0.00075 -0.00039 -0.00051 0.00027 0.00027 0.00030 0.00030 0.00041 0.00041 0.00091 0.00081 0.00082 0.00079 0.00069 0.00070 0.00058 0.00047 0.00048 -0.00041 -0.00038 -0.00047 -0.00037 -0.00034 -0.00043 -0.00015 -0.00012 -0.00021 0.00001 0.00004 0.00013 0.00016 -0.00005 -0.00019 -0.00017 -0.00031 -0.00105 -0.00096 -0.00128 -0.00106 -0.00096 -0.00129 0.00028 0.00033 0.00019 0.00025 0.00046 0.00052 0.00001 0.00003 -0.00002 0.00000 0.00008 0.00009 0.00022 0.00023 0.00003 0.00009 -0.00002 0.00004 0.00004 0.00005 0.00010 0.00011 -0.00010 -0.00004 -0.00013 -0.00007 0.00006 0.00000 0.00004 -0.00001 -0.00006 -0.00010 -0.00012 -0.00015 -0.00009 -0.00015 -0.00010 -0.00016 0.00007 0.00006 0.00010 0.00010 0.00001 0.00001 0.00007 0.00007 2.37511 2.91840 2.94635 2.93344 2.94260 2.68748 2.67910 2.92190 2.08341 2.08749 2.08548 2.08743 2.08698 2.08796 2.87959 2.08379 2.09713 2.66572 2.07354 2.67334 2.06897 2.68053 2.67974 2.67371 2.07072 2.66921 2.07139 2.66973 2.06921 2.67108 2.07300 2.07052 2.67298 2.07111 2.67197 2.07119 2.07105 1.89744 1.91477 1.97278 1.91496 1.86146 1.90136 2.07425 2.14675 2.06201 2.12206 2.11007 2.05020 1.94230 1.91681 1.92915 1.89380 1.87443 1.90634 1.91742 1.96703 1.92269 1.89060 1.87572 1.88775 1.98334 1.91565 1.84469 1.92790 1.91302 1.87451 2.11370 2.08803 2.08142 2.11006 2.09941 2.07371 2.11102 2.09759 2.07454 2.09770 2.08912 2.09636 2.10088 2.08807 2.09423 2.10339 2.08449 2.09522 2.10626 2.08583 2.09107 2.08200 2.10076 2.10043 2.09943 2.08968 2.09407 2.09637 2.09071 2.09611 2.08634 2.09839 2.09845 0.92607 -2.23631 -1.16806 1.95275 2.98936 -0.17302 -2.19537 0.99040 -0.10136 3.08441 1.95545 -1.14196 1.02336 -1.07401 3.10459 -1.06005 3.12576 1.02118 -3.09187 1.09394 -1.01064 -3.10229 -0.99230 1.11778 -1.01815 1.09185 -3.08126 1.04760 -3.12559 -1.01551 3.11997 -0.02985 -0.00185 3.13151 -3.11426 0.02349 0.00669 -3.13874 0.82329 2.99168 -1.27511 -2.36216 -0.19378 1.82262 -1.25471 1.87833 2.86673 -0.28342 0.80464 -2.34551 -0.00374 3.13554 -3.13713 0.00215 -0.00600 3.13591 3.13938 -0.00190 3.13850 0.01144 0.00536 -3.12171 -3.14100 -0.00496 -0.00779 3.12825 0.00451 -3.13858 -3.13476 0.00534 0.00030 -3.13980 3.14157 0.00148 0.00086 3.14131 3.12783 -0.01490 0.00401 -3.13609 -3.13201 0.01107 -0.00472 3.13652 3.13802 -0.00393 0.00230 -3.13894 -3.14079 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.003827 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.787513e-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 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 4 3 4 5 6 8 9 7 19 20 21 22 23 24 10 25 26 11 27 12 28 13 14 15 29 15 30 16 31 17 32 33 18 34 18 35 36 1.2569 1.5443 1.5593 1.5523 1.5571 1.4221 1.4177 1.5462 1.1025 1.1047 1.1036 1.1046 1.1044 1.1049 1.5238 1.1027 1.1097 1.4106 1.0973 1.4147 1.0948 1.4185 1.418 1.4148 1.0958 1.4125 1.0961 1.4128 1.095 1.4135 1.097 1.0957 1.4145 1.096 1.4139 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 5 2 2 8 1 1 2 2 2 2 19 19 20 2 2 2 22 22 23 4 4 4 10 10 25 3 3 11 3 3 12 7 7 13 8 8 15 9 9 15 10 10 16 10 10 17 11 11 12 13 13 18 14 14 18 16 16 17 2 2 2 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 6 5 6 6 8 9 9 2 7 7 19 20 21 20 21 21 22 23 24 23 24 24 10 25 26 25 26 26 11 27 27 12 28 28 13 14 14 15 29 29 15 30 30 16 31 31 17 32 32 12 33 33 18 34 34 18 35 35 17 36 36 108.7118 109.7124 113.0441 109.7113 106.6464 108.9413 118.849 122.9988 118.142 121.5812 120.8968 117.4728 111.2844 109.8238 110.5285 108.5035 107.4036 109.2284 109.8591 112.7057 110.1692 108.3211 107.465 108.1585 113.6241 109.7611 105.6939 110.4622 109.6032 107.4158 121.1067 119.6393 119.2523 120.8995 120.2847 118.8155 120.9497 120.1854 118.8631 120.1909 119.6958 120.1132 120.3707 119.6376 119.9917 120.5159 119.4312 120.0478 120.6792 119.5106 119.8094 119.2887 120.3642 120.347 120.2883 119.7293 119.9824 120.1138 119.787 120.0991 119.538 120.2293 120.2326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 4 5 5 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 9 9 2 2 8 8 1 1 1 2 2 2 4 4 25 25 26 26 3 3 27 27 3 3 28 28 7 7 14 14 7 7 13 13 8 8 29 29 9 9 30 30 10 10 31 31 10 10 32 32 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 8 9 8 9 1 7 1 7 1 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 27 11 27 12 28 12 28 10 25 26 10 25 26 13 14 13 14 13 14 15 29 15 29 15 30 15 30 16 31 16 31 17 32 17 32 12 33 12 33 11 33 11 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 53.0863 -128.0976 -66.889 111.927 171.2999 -9.8841 -125.8009 56.7304 -5.8248 176.7065 112.0155 -65.4532 58.5821 -61.5826 177.8331 -60.7819 179.0534 58.4691 -177.1841 62.6512 -57.9331 -177.7249 -56.8327 64.0708 -58.3144 62.5778 -176.5187 60.0318 -179.076 -58.1726 178.7605 -1.7129 -0.1133 179.4132 -178.4308 1.3569 0.3931 -179.8192 47.2315 171.4657 -72.9849 -135.2814 -11.0473 104.5021 -71.9054 107.6012 164.2404 -16.253 46.0758 -134.4176 -0.2144 179.6512 -179.7427 0.1228 -0.3482 179.669 179.861 -0.1218 179.8211 0.6501 0.3081 -178.8628 -179.9689 -0.2875 -0.4521 179.2293 0.2638 -179.8248 -179.6011 0.3102 0.0137 -179.8976 179.9964 0.0851 0.0527 179.9893 179.2186 -0.8449 0.2351 -179.676 -179.4453 0.6435 -0.2743 179.7057 179.7894 -0.2307 0.1313 -179.8487 -179.9578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:5,6,18,15,16,17,11,12,13,14,8,9,7,10,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:36O1CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s4;s3;s3;s7;s8;s9;s10;s10;s11s12;s13;s14;s16s17;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414974 0.000000 3.546877 1.521496 0.000000 1.208630 1.552617 2.529032 0.000000 2.742812 1.536265 2.477119 2.517241 0.000000 3.251774 1.537333 2.559457 2.454874 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4.183711 3.436613 1.094835 5.380350 3.914549 2.166317 6.656465 5.529209 3.435156 7.812556 6.878634 7.914322 4.507341 3.622014 4.625632 3.639411 2.411472 2.249882 3.376225 4.680294 4.351233 0.000000 5.560861 4.727603 3.454428 4.994110 5.141862 6.023044 5.221717 2.173055 3.915641 5.093309 1.095779 3.435665 6.114586 4.395529 2.181326 6.499117 4.918754 5.975529 4.600911 5.373326 6.148800 6.892092 6.176588 6.280384 4.904160 6.325024 2.489684 5.010304 0.000000 6.919706 4.777993 3.451599 5.781793 5.648356 4.967766 5.708838 3.911372 2.176316 6.454990 3.435558 1.096126 7.847422 6.036887 2.178183 8.721306 7.136736 8.415977 5.949480 5.347563 6.632914 6.069637 4.736481 4.679389 4.755467 6.437522 5.008590 2.484410 4.345716 0.000000 2.811383 4.751762 5.461435 3.195119 5.516565 5.347832 2.762889 5.464877 6.543318 2.176567 6.529325 7.461094 1.094994 3.434399 7.461828 2.178087 3.919013 3.443533 5.490732 6.579982 5.400199 5.191192 5.261090 6.437196 3.806250 2.647881 4.911388 6.885738 6.833156 8.364954 0.000000 4.528135 4.341586 3.655177 3.725599 5.601781 5.140104 2.748601 3.309758 4.109766 2.178698 3.495767 4.265519 3.436900 1.096982 3.987590 3.917396 2.177808 3.442308 5.527837 6.253315 6.270108 5.835946 4.711942 5.884902 2.400233 3.636824 3.518059 4.798231 3.825027 5.031749 4.341215 0.000000 7.086696 5.495870 3.952535 6.169321 6.162810 6.307035 6.139753 3.443540 3.446908 6.354218 2.183924 2.181612 7.641595 5.564090 1.095670 8.180643 6.285014 7.586361 6.004406 6.057197 7.245882 7.366272 6.230199 6.268895 5.395818 7.124604 4.342875 4.338213 2.518473 2.513986 8.362972 4.606148 0.000000 4.878357 6.814526 7.166929 5.303709 7.513953 7.639573 4.734738 6.742945 8.242505 3.448002 7.481174 8.862798 2.175477 3.916422 8.524037 1.095981 3.438274 2.179752 7.213948 8.578200 7.528514 7.617158 7.500509 8.699961 5.582901 4.865311 6.068466 8.781875 7.444676 9.783753 2.504580 5.013360 9.229297 0.000000 6.035255 6.535031 5.905986 5.640073 7.577398 7.495203 4.726468 5.151936 6.479154 3.450011 5.052490 6.405241 3.920103 2.176774 5.730213 3.439187 1.096023 2.180562 7.243229 8.330400 8.176330 8.070714 7.125052 8.298815 4.735889 5.467321 5.008004 7.259042 4.830722 7.141831 5.015018 2.503293 6.033270 4.347262 0.000000 6.178623 7.526991 7.350743 6.249427 8.373678 8.504957 5.466139 6.627194 8.226722 3.942342 6.893294 8.448367 3.445414 3.444164 7.832974 2.182374 2.181930 1.095947 7.959058 9.317873 8.700481 8.792269 8.244747 9.466229 5.937629 5.935332 6.116052 8.940979 6.620045 9.295021 4.349285 4.348435 8.277644 2.513944 2.515417 0.000000 0.6121426 0.3105763 0.2368696 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9604 LenP2D= 31599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.35D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -732.478896461939 -732.562309487537 -0.083413025598 -732.742347315538 -0.180037828001 -731.933992885516 0.808354430022 -732.729234364256 -0.795241478740 -732.824459855226 -0.095225490970 -732.824738044335 -0.000278189109 -732.824924926430 -0.000186882095 -732.824937792176 -0.000012865746 -732.824966845929 -0.000029053753 -732.824966899546 -0.000000053618 -732.824967195401 -0.000000295855 -732.824967282814 -0.000000087413 -732.824967299261 -0.000000016447 -732.824967300785 -0.000000001524 -732.824967300854 -0.000000000069 -732.824967300852 0.000000000002 -732.824967301 17 7.298397971468e+02 -4.254877327301e+03 1.516553411272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.03406010e-01 -5.23714317e-01 -5.41681727e-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 31 32 33 34 35 36 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037580292 0.050359247 0.040711156 0.001604342 0.001070450 0.005774694 0.002980809 0.007561528 -0.003226878 -0.039333065 -0.039455878 -0.035859639 0.000970988 0.007312876 0.005989184 -0.003339090 0.003784462 -0.004473633 -0.004646854 0.000060006 -0.020789167 0.003590547 0.001744875 0.004356552 -0.004853648 0.001769749 -0.004503163 -0.001898023 0.001167476 -0.004443600 0.005195597 -0.005755032 0.006904463 -0.008655892 -0.002642373 -0.005457065 0.001715377 0.009966744 0.001970314 -0.002196726 -0.002655713 -0.002804134 -0.001976578 -0.010051226 0.001292288 0.007474526 0.002893153 0.006137824 -0.000649883 -0.010576591 -0.002068395 0.007449170 -0.005742059 0.004445348 0.002041134 -0.002935653 0.002871777 -0.006659139 -0.001554633 -0.001263600 0.001354349 0.003749065 -0.000992862 0.002562991 0.004009363 0.001218622 0.001637611 -0.002949271 -0.005779545 -0.005047732 -0.000371889 0.001051005 0.002011658 0.001014645 0.004764364 -0.000894783 0.001241745 0.004240235 0.002636791 0.001636710 0.002033386 -0.001380230 0.002495609 -0.002923770 0.002582712 -0.002681638 0.002480346 -0.003998581 -0.001974843 -0.002463803 0.000204201 0.000802224 -0.000552629 -0.004188262 -0.001091882 -0.002920523 -0.001397915 -0.005309997 0.000350948 0.003662047 0.001779672 0.002564593 -0.000121500 -0.005110948 -0.000807296 0.003982760 -0.003559975 0.002172602 0.050359247 0.010554980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -732.834920887831 -732.834944067955 -0.000023180123 -732.834943706349 0.000000361606 -732.834944161354 -0.000000455005 -732.834944185416 -0.000000024062 -732.834944187678 -0.000000002262 -732.834944188024 -0.000000000346 -732.834944188030 -0.000000000006 -732.834944188 8 7.289143693693e+02 -4.194295029128e+03 1.486834831562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759910 -9.991911 -9.933027 -9.922667 -9.914121 -9.912083 -9.910932 -9.910623 -9.910286 -9.910096 -9.907821 -9.901109 -9.900956 -9.900252 -9.899827 -9.899500 -9.896705 -9.883908 -0.957435 -0.788123 -0.772667 -0.744372 -0.705298 -0.679807 -0.668970 -0.667420 -0.639965 -0.623697 -0.574902 -0.548752 -0.540004 -0.538495 -0.518957 -0.479804 -0.458643 -0.446010 -0.429774 -0.418075 -0.411911 -0.407199 -0.398996 -0.395080 -0.380619 -0.379132 -0.373791 -0.366253 -0.355754 -0.350308 -0.342336 -0.336157 -0.325237 -0.322491 -0.316321 -0.314580 -0.308768 -0.295958 -0.293877 -0.291740 -0.290150 -0.232390 -0.228878 -0.221541 -0.217094 -0.196266 -0.070873 -0.045481 -0.039160 -0.030888 -0.030006 0.070710 0.083440 0.089608 0.094432 0.101994 0.106949 0.112775 0.121893 0.123718 0.128985 0.133134 0.135597 0.140157 0.146120 0.147030 0.154474 0.158583 0.160373 0.171380 0.175567 0.180458 0.186682 0.193205 0.203638 0.207332 0.221302 0.226870 0.233746 0.241181 0.246805 0.248421 0.260379 0.263654 0.272096 0.278192 0.290292 0.290542 0.300988 0.306851 0.308823 0.319856 0.323803 0.333679 0.339881 0.351100 0.353406 0.357740 0.360157 0.367007 0.371006 0.375221 0.380335 0.386805 0.388461 0.392882 0.400505 0.407260 0.410131 0.420959 0.422461 0.433282 0.437794 0.442661 0.449262 0.455761 0.466202 0.477828 0.486981 0.490254 0.501750 0.520639 0.528194 0.538159 0.549647 0.572100 0.586707 0.603676 0.609886 0.613516 0.620286 0.629554 0.643609 0.647962 0.665949 0.676121 0.687346 0.695053 0.717993 0.728252 0.747251 0.782495 0.803786 0.837511 0.869955 0.892526 0.904763 0.915921 0.920316 0.927886 0.941495 0.959617 0.970737 0.983004 0.999937 1.023855 1.037815 1.039267 1.061630 1.077468 1.093153 1.099489 1.118331 1.127318 1.157008 1.164403 1.171360 1.178421 1.196457 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0.03811 -1.26982 -0.99385 -1.06086 -0.04931 -1.27524 -0.41562 -0.03025 0.86274 0.77791 -0.85348 1.12767 3.13830 -0.01596 0.05218 0.23332 0.52475 0.28291 -2.13931 0.10748 -0.05233 -0.05612 -0.08722 0.05670 -0.08843 -0.00797 -0.02224 -0.05138 0.00002 0.00245 -0.01641 0.02591 -0.03237 -0.04496 0.03244 0.02020 0.01659 -0.03461 -0.00833 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13254 0.85912 0.97835 0.85932 1.27491 1.01164 1.08128 0.36568 0.32204 0.29425 1.17436 0.81380 0.72347 0.56377 0.84939 0.85936 0.87360 0.05535 0.01995 0.01116 1.17442 0.81388 0.75268 0.42885 0.82552 0.88296 0.86309 0.03020 -0.13012 -0.09036 1.17476 0.81368 0.79421 0.40796 0.90970 0.71173 0.78880 0.03381 0.13026 0.07422 1.17426 0.81425 0.72540 0.70489 0.91433 0.91335 0.87653 0.21232 0.20941 0.15927 1.17424 0.81425 0.72241 0.72674 0.91886 0.90962 0.87943 0.22036 0.23289 0.16251 1.17421 0.81406 0.71955 0.74320 0.90358 0.91077 0.88725 0.16345 0.18394 0.17580 1.17437 0.81401 0.75137 0.55546 0.83931 0.90967 0.86762 0.21086 0.05802 0.20522 1.17437 0.81401 0.74921 0.57050 0.82941 0.91345 0.87395 0.18545 0.08387 0.22363 1.17441 0.81396 0.75455 0.39369 0.87806 0.90823 0.78919 -0.13086 -0.20945 0.14206 1.17441 0.81411 0.75449 0.53633 0.82410 0.91361 0.86715 0.13752 0.07271 0.15347 1.17441 0.81411 0.75393 0.53512 0.83259 0.90395 0.86687 0.20492 0.02632 0.12840 1.17440 0.81403 0.75338 0.55424 0.88904 0.94417 0.77619 0.03993 0.21880 0.20954 1.17440 0.81403 0.75316 0.54906 0.91389 0.91283 0.78298 0.17352 0.08079 0.25181 1.17442 0.81416 0.75457 0.54218 0.82455 0.92476 0.85393 0.14228 0.14546 0.06959 1.17442 0.81414 0.75552 0.51980 0.91062 0.91633 0.77625 0.14486 -0.01524 0.23553 1.17442 0.81414 0.75478 0.52184 0.89190 0.93656 0.77568 -0.00301 0.15645 0.21471 1.17442 0.81417 0.75462 0.53582 0.90515 0.91822 0.77918 0.10830 0.02400 0.23043 0.51129 0.25259 0.51011 0.27626 0.50919 0.26112 0.51032 0.25339 0.51289 0.25598 0.50978 0.26333 0.51256 0.24418 0.50455 0.25317 0.51538 0.23373 0.51843 0.23585 0.51580 0.25339 0.51617 0.25851 0.51469 0.23762 0.51540 0.24823 0.51574 0.25372 0.51625 0.25993 0.51647 0.25905 0.51618 0.25776 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 31 32 33 34 35 36 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.179142 0.055798 0.448873 0.160864 -0.703993 -0.761317 -0.675822 -0.385899 -0.417858 0.486154 -0.247896 -0.240639 -0.373719 -0.406462 -0.245899 -0.232235 -0.237468 -0.244326 0.236123 0.213639 0.229689 0.236293 0.231124 0.226889 0.243257 0.242275 0.250890 0.245720 0.230810 0.225318 0.247690 0.236366 0.230547 0.223819 0.224475 0.226063 0.00000 -7.12218558e-01 -4.09353474e-01 -7.06758569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8103 -1.0405 -1.7964 2.7544 -102.1783 -100.9324 -107.6525 -1.7550 4.9478 -6.7972 1.4094 2.6554 -4.0648 -1.7550 4.9478 -6.7972 36.7734 -45.0222 3.9795 -7.9909 -10.1472 -0.3750 -11.1216 -6.3707 -6.1622 -9.2078 -3914.6287 -1846.2622 -577.7527 120.5074 160.9352 117.3292 -33.8805 -8.2827 1.3855 -911.6771 -807.9251 -428.8069 1.4224 -8.5667 48.8700 0 -732.8349442 8.588E-9 1.654E-5 1.0478595,1.9742022,-3.0220616,-1.3048111,3.678532,-5.0535563 C01 [X(C17H18O1)] -0.7122186 -0.4093535 -0.7067586 @ -0.000018741 -0.000024792 -0.000036299 0.000082616 0.000027360 0.000013351 -0.000041645 -0.000001621 -0.000047290 -0.000021736 0.000023927 0.000042491 -0.000018893 -0.000022884 -0.000021933 -0.000020637 0.000008616 -0.000023526 0.000018050 -0.000015428 0.000037951 0.000012456 -0.000025387 0.000029421 0.000026996 0.000027705 0.000006895 -0.000012517 -0.000000934 -0.000010468 0.000016388 0.000016685 0.000018769 -0.000006153 -0.000016054 0.000004780 0.000008798 0.000014578 -0.000000494 -0.000004497 -0.000002557 -0.000006906 -0.000014177 -0.000001177 -0.000009923 0.000005700 0.000001805 0.000007809 0.000000101 -0.000014304 0.000001459 0.000000521 -0.000007018 0.000006313 0.000008470 0.000013902 0.000004299 0.000001258 0.000009833 -0.000004347 0.000002776 0.000015900 0.000004199 0.000007205 -0.000003064 -0.000004795 0.000007323 -0.000002747 -0.000004327 -0.000002266 -0.000012964 0.000002844 -0.000000617 0.000000624 -0.000008748 -0.000009131 -0.000000107 -0.000024378 -0.000004246 0.000010266 -0.000001100 -0.000013115 0.000005224 -0.000002256 -0.000004761 0.000001192 0.000004382 -0.000002153 -0.000001715 -0.000001270 -0.000000866 -0.000008425 0.000003095 -0.000003150 -0.000002046 0.000002081 -0.000003599 -0.000000866 0.000003006 0.000004699 -0.000002960 -0.000001474 -0.000002001 -0.000005406 0.000010540 0.000001542 -0.000005160 0.000005849 220.1812999999999 AuxInfo=1/0/N:5,6,18,15,16,17,11,12,13,14,8,9,7,10,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:36O1CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s4;s3;s3;s7;s8;s9;s10;s10;s11s12;s13;s14;s16s17;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000238560 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:5,6,18,15,16,17,11,12,13,14,8,9,7,10,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:36O1CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s4;s3;s3;s7;s8;s9;s10;s10;s11s12;s13;s14;s16s17;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4764.inp" -scrdir="/scratch/" chk=000238560-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238560 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000182 0.000063 0.102124 0.028839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.457848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.7109539060 216 504 216 64 64 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 36 36 36 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 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:5,6,18,15,16,17,11,12,13,14,8,9,7,10,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:36O1CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s4;s3;s3;s7;s8;s9;s10;s10;s11s12;s13;s14;s16s17;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.462470 0.000000 3.532470 1.544341 0.000000 1.256888 1.559252 2.522157 0.000000 2.771658 1.552297 2.532155 2.544331 0.000000 3.415289 1.557110 2.586924 2.499378 2.530493 0.000000 2.442596 2.654500 3.079225 1.546183 3.979748 3.130162 0.000000 3.720056 2.554754 1.422114 2.996629 3.137385 3.898583 3.514044 0.000000 4.827013 2.603820 1.417748 3.700754 3.593462 2.944731 3.907378 2.436049 0.000000 2.986632 3.857472 3.991095 2.569256 4.996926 4.607603 1.523825 3.896586 4.890962 0.000000 5.077335 3.865541 2.466811 4.332230 4.427242 5.049920 4.570339 1.410645 2.819913 4.729324 0.000000 5.940253 3.899529 2.463972 4.849664 4.761618 4.356916 4.883963 2.815271 1.414652 5.582585 2.439719 0.000000 3.144438 4.768047 5.166717 3.266475 5.667182 5.510001 2.560721 4.991883 6.195692 1.418456 5.889112 6.944787 0.000000 4.117708 4.540360 4.172439 3.566313 5.711322 5.396262 2.550657 3.775466 4.876833 1.418046 4.188736 5.208557 2.442291 0.000000 6.051724 4.400292 2.856865 5.112673 5.108836 5.242028 5.171039 2.449297 2.452933 5.519060 1.414846 1.412486 6.816531 4.905415 0.000000 4.338905 6.013098 6.228980 4.555883 6.836937 6.865178 3.859233 5.802026 7.246970 2.458247 6.491461 7.815900 1.412750 2.820452 7.482120 0.000000 5.091659 5.836546 5.434852 4.778032 6.876331 6.775964 3.854436 4.798314 6.158983 2.460508 5.002450 6.324666 2.824095 1.413463 5.796221 2.443756 0.000000 5.187731 6.473800 6.348674 5.187072 7.377460 7.416338 4.370198 5.726362 7.237532 2.846402 6.114155 7.553888 2.451996 2.450007 7.044579 1.414472 1.413941 0.000000 2.770727 2.206256 2.780219 2.807194 1.102488 3.505453 4.256539 2.846165 4.011196 4.972776 4.085889 4.968738 5.552362 5.569864 5.007082 6.565961 6.583885 7.033202 0.000000 3.867231 2.189278 2.783422 3.507333 1.104656 2.785524 4.821892 3.507070 3.488526 5.914569 4.596518 4.580803 6.693168 6.512003 5.053732 7.862617 7.711565 8.322727 1.791300 0.000000 2.658534 2.197487 3.498174 2.777280 1.103570 2.756394 4.263154 4.132410 4.532298 5.309691 5.471534 5.780528 5.760362 6.233996 6.181566 6.975280 7.374046 7.704128 1.777966 1.800303 0.000000 3.296952 2.193946 3.533443 2.709327 2.765216 1.104625 3.452150 4.726379 4.040593 4.911925 5.978478 5.454187 5.569826 5.916793 6.289112 6.966919 7.249133 7.706978 3.770812 3.144430 2.530655 0.000000 3.871752 2.229758 2.858432 2.788021 3.517316 1.104387 2.825131 4.169467 2.921218 4.325305 5.178186 4.239864 5.332531 5.034585 5.214569 6.674739 6.440433 7.152635 4.391901 3.801741 3.790491 1.790759 0.000000 4.345591 2.198138 2.875940 3.476712 2.754707 1.104904 4.157928 4.249904 2.866739 5.608694 5.257221 4.217403 6.570935 6.271427 5.250949 7.903865 7.658337 8.385402 3.788249 2.551245 3.071042 1.781464 1.789147 0.000000 3.321148 2.670853 2.659405 2.181626 4.178769 2.963025 1.102689 3.269947 3.135261 2.170898 4.127237 4.025540 3.453916 2.648552 4.457633 4.619086 4.053588 4.862697 4.544981 4.823894 4.652299 3.575469 2.410548 3.839300 0.000000 2.799849 3.221521 3.935278 2.133176 4.489369 3.237393 1.109727 4.555650 4.634163 2.165233 5.640285 5.708756 2.775298 3.346140 6.151941 4.136648 4.540790 4.860507 4.923244 5.325660 4.541179 3.275073 2.806102 4.315565 1.783234 0.000000 3.135451 2.739329 2.183990 2.767143 3.037085 4.256103 3.490643 1.097272 3.433929 3.638339 2.169486 3.912473 4.485357 3.671800 3.438067 5.217790 4.540740 5.248402 2.448805 3.647980 3.887731 4.885118 4.640114 4.751096 3.585659 4.525546 0.000000 5.181340 2.832752 2.184997 4.022179 3.843207 2.558272 4.183712 3.436613 1.094834 5.380350 3.914548 2.166316 6.656465 5.529209 3.435156 7.812556 6.878634 7.914322 4.507341 3.622014 4.625631 3.639411 2.411472 2.249882 3.376225 4.680293 4.351233 0.000000 5.560860 4.727602 3.454427 4.994110 5.141862 6.023044 5.221717 2.173055 3.915641 5.093309 1.095780 3.435665 6.114586 4.395529 2.181326 6.499117 4.918754 5.975529 4.600911 5.373327 6.148799 6.892092 6.176588 6.280384 4.904160 6.325024 2.489684 5.010304 0.000000 6.919705 4.777993 3.451599 5.781793 5.648355 4.967766 5.708839 3.911372 2.176316 6.454990 3.435559 1.096126 7.847423 6.036887 2.178183 8.721306 7.136736 8.415977 5.949480 5.347563 6.632913 6.069638 4.736481 4.679388 4.755467 6.437521 5.008591 2.484409 4.345716 0.000000 2.811383 4.751762 5.461435 3.195119 5.516565 5.347832 2.762888 5.464877 6.543317 2.176568 6.529325 7.461094 1.094994 3.434399 7.461828 2.178087 3.919013 3.443533 5.490732 6.579983 5.400199 5.191192 5.261090 6.437197 3.806250 2.647882 4.911388 6.885738 6.833156 8.364954 0.000000 4.528135 4.341586 3.655177 3.725599 5.601781 5.140105 2.748602 3.309758 4.109766 2.178698 3.495766 4.265519 3.436900 1.096981 3.987590 3.917396 2.177807 3.442308 5.527837 6.253316 6.270108 5.835946 4.711942 5.884903 2.400234 3.636824 3.518059 4.798231 3.825027 5.031750 4.341215 0.000000 7.086696 5.495870 3.952535 6.169321 6.162810 6.307035 6.139753 3.443541 3.446909 6.354217 2.183925 2.181612 7.641595 5.564090 1.095670 8.180642 6.285013 7.586361 6.004406 6.057198 7.245882 7.366273 6.230200 6.268895 5.395818 7.124604 4.342875 4.338212 2.518472 2.513986 8.362972 4.606148 0.000000 4.878357 6.814526 7.166929 5.303709 7.513953 7.639573 4.734738 6.742946 8.242505 3.448003 7.481174 8.862798 2.175477 3.916422 8.524038 1.095982 3.438274 2.179752 7.213949 8.578201 7.528514 7.617158 7.500509 8.699962 5.582901 4.865312 6.068466 8.781875 7.444677 9.783754 2.504580 5.013360 9.229297 0.000000 6.035255 6.535031 5.905986 5.640073 7.577397 7.495203 4.726468 5.151936 6.479154 3.450011 5.052489 6.405241 3.920102 2.176774 5.730212 3.439186 1.096023 2.180562 7.243229 8.330401 8.176330 8.070714 7.125052 8.298815 4.735889 5.467321 5.008004 7.259042 4.830722 7.141831 5.015018 2.503293 6.033270 4.347262 0.000000 6.178623 7.526991 7.350743 6.249427 8.373678 8.504958 5.466139 6.627194 8.226722 3.942343 6.893294 8.448367 3.445414 3.444165 7.832974 2.182374 2.181931 1.095948 7.959059 9.317874 8.700481 8.792270 8.244748 9.466229 5.937630 5.935333 6.116052 8.940980 6.620045 9.295022 4.349286 4.348436 8.277644 2.513944 2.515417 0.000000 C17H18O 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 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:5,6,18,15,16,17,11,12,13,14,8,9,7,10,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:36O1CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s4;s3;s3;s7;s8;s9;s10;s10;s11s12;s13;s14;s16s17;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6121427 0.3105763 0.2368696 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= 10440 NPrTT= 53082 LenC2= 9604 LenP2D= 31599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.35D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -732.500258602752 -732.542514873877 -0.042256271125 -732.716778667568 -0.174263793691 -732.083826339587 0.632952327981 -732.781295490811 -0.697469151224 -732.834609460281 -0.053313969470 -732.834776780052 -0.000167319771 -732.834880225894 -0.000103445841 -732.834905088321 -0.000024862427 -732.834926683968 -0.000021595647 -732.834925997860 0.000000686108 -732.834927059274 -0.000001061414 -732.834927041584 0.000000017690 -732.834927096141 -0.000000054558 -732.834927097888 -0.000000001747 -732.834927097939 -0.000000000051 -732.834927097938 0.000000000002 -732.834927098 17 7.289144429373e+02 -4.194295277941e+03 1.486834954000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754381. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 3.77D+02 7.42D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 7.91D+01 1.37D+00. 108 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 3.15D-01 5.07D-02. 108 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 8.69D-05 6.72D-04. 67 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 1.50D-08 9.59D-06. 4 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 1.23D-12 7.90D-08. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 9.25D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.616 3.756 200.483 -30.068 1.065 128.347 325.286 20.610 396.557 -93.190 -3.174 248.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2738.600S 2018-01-11T10:40:29.000+01:00 -18.75991 -9.99192 -9.93304 -9.92266 -9.91411 -9.91208 -9.91093 -9.91062 -9.91028 -9.91010 -9.90781 -9.90112 -9.90096 -9.90025 -9.89983 -9.89950 -9.89671 -9.88391 -0.95743 -0.78812 -0.77267 -0.74437 -0.70530 -0.67981 -0.66897 -0.66742 -0.63997 -0.62370 -0.57490 -0.54875 -0.54000 -0.53849 -0.51896 -0.47979 -0.45864 -0.44601 -0.42977 -0.41808 -0.41191 -0.40720 -0.39899 -0.39508 -0.38062 -0.37914 -0.37379 -0.36626 -0.35576 -0.35031 -0.34234 -0.33616 -0.32524 -0.32249 -0.31632 -0.31458 -0.30877 -0.29596 -0.29387 -0.29174 -0.29015 -0.23239 -0.22887 -0.22154 -0.21710 -0.19626 -0.07088 -0.04549 -0.03915 -0.03089 -0.03001 0.07071 0.08344 0.08961 0.09444 0.10199 0.10695 0.11277 0.12189 0.12371 0.12898 0.13312 0.13560 0.14016 0.14612 0.14703 0.15447 0.15858 0.16037 0.17138 0.17556 0.18045 0.18669 0.19321 0.20364 0.20733 0.22129 0.22687 0.23373 0.24119 0.24681 0.24843 0.26037 0.26364 0.27211 0.27819 0.29028 0.29053 0.30098 0.30685 0.30881 0.31985 0.32380 0.33368 0.33988 0.35109 0.35339 0.35775 0.36014 0.36701 0.37100 0.37523 0.38033 0.38682 0.38847 0.39287 0.40049 0.40726 0.41012 0.42096 0.42245 0.43330 0.43780 0.44266 0.44927 0.45577 0.46622 0.47783 0.48699 0.49025 0.50175 0.52065 0.52823 0.53818 0.54966 0.57212 0.58672 0.60368 0.60989 0.61352 0.62029 0.62956 0.64361 0.64797 0.66597 0.67615 0.68732 0.69504 0.71807 0.72828 0.74725 0.78250 0.80377 0.83753 0.86998 0.89254 0.90476 0.91593 0.92033 0.92789 0.94150 0.95962 0.97074 0.98300 0.99994 1.02385 1.03783 1.03924 1.06159 1.07747 1.09313 1.09949 1.11833 1.12731 1.15701 1.16440 1.17135 1.17842 1.19645 1.24058 1.25119 1.25197 1.33311 1.34170 1.35933 1.40124 1.45109 1.50265 1.51939 1.71343 22.30894 22.35323 22.49909 22.54657 22.55532 22.55890 22.56813 22.59853 22.62804 22.64426 22.66303 22.68384 22.68548 22.68809 22.73183 22.77733 22.78565 41.54976 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 31 32 33 34 35 36 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.179164 0.055879 0.448904 0.160871 -0.703981 -0.761413 -0.676123 -0.385846 -0.417853 0.486212 -0.247924 -0.240640 -0.373704 -0.406463 -0.245919 -0.232182 -0.237520 -0.244332 0.236114 0.213628 0.229693 0.236326 0.231167 0.226910 0.243321 0.242337 0.250885 0.245708 0.230803 0.225319 0.247704 0.236363 0.230553 0.223798 0.224495 0.226073 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C C C C C C C C C -0.179164 0.055879 0.448904 0.160871 -0.024545 -0.067009 -0.190465 -0.134961 -0.172145 0.486212 -0.017121 -0.015322 -0.126000 -0.170099 -0.015366 -0.008384 -0.013026 -0.018259 0.00000 6.75192842e-01 4.76618919e-01 -7.00827541e-01 1.95616216e+02 3.75551156e+00 2.00482848e+02 -3.00675906e+01 1.06549384e+00 1.28346727e+02 -13.3251 -6.5437 0.0004 0.0006 0.0007 5.7312 11.8494 25.6563 32.7492 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2668 24.2600 32.6023 51.6139 84.1402 92.1179 170.8950 189.5016 197.0857 222.6426 250.6018 290.1305 300.5306 319.0402 324.4604 371.3767 394.8551 402.8245 403.1631 449.9057 470.2219 533.2099 562.9713 571.2033 615.9118 616.8832 650.3002 699.0026 707.0242 724.2100 756.4257 771.5729 795.7823 830.7509 847.6043 857.0745 895.7854 914.2457 922.0734 942.8778 943.4959 971.8020 980.7909 988.4854 989.7190 992.2928 995.0092 998.2527 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