Gaussian 09 GINC-KIMIK2020 CBGUSER 000236772 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:6,7,15,14,13,12,11,10,9,3,2,8,4,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s5;s4;s8;s8;s9s11;s10;s12s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28031.inp" -scrdir="/scratch/" chk=000236772.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 000236772 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 16 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 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 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 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 (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 1 1 2 2 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 3 5 3 6 7 16 17 18 5 8 10 9 19 20 21 22 23 24 11 12 13 25 14 26 13 27 15 28 29 15 30 31 1.4638 1.3722 1.5401 1.5303 1.5309 1.1221 1.1023 1.1012 1.4445 1.4182 1.4258 1.3787 1.0952 1.095 1.0985 1.0969 1.0956 1.0956 1.4328 1.4303 1.4227 1.0828 1.3743 1.0919 1.3718 1.0868 1.3742 1.0882 1.0903 1.4235 1.0875 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 6 6 7 1 1 1 2 2 17 5 5 8 1 1 4 2 2 2 19 19 20 2 2 2 22 22 23 4 4 11 5 5 13 4 4 14 8 8 13 8 8 15 9 9 11 10 10 15 12 12 14 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 5 6 7 16 7 16 16 2 17 18 17 18 18 8 10 10 4 9 9 19 20 21 20 21 21 22 23 24 23 24 24 11 12 12 13 25 25 14 26 26 13 27 27 15 28 28 11 29 29 15 30 30 14 31 31 118.1746 110.7829 109.5356 107.4687 111.4468 108.4151 109.087 102.8217 108.0957 108.9005 112.7869 113.2022 110.5776 117.7737 122.3525 119.8738 112.2522 125.7222 122.0255 111.3693 112.1973 110.6348 107.4207 107.5201 107.4806 110.8267 111.8443 112.0051 107.1183 106.9719 107.8139 119.6473 118.622 121.7307 118.7735 122.457 118.7695 120.273 118.1803 121.5466 120.4279 118.5679 121.0042 120.4666 118.6202 120.9132 121.3521 118.0209 120.627 120.1038 120.9243 118.9719 120.6608 120.6643 118.675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 6 6 6 7 7 7 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 8 8 10 10 5 5 10 10 5 5 8 8 1 1 4 4 4 4 12 12 4 4 11 11 5 5 25 25 4 4 26 26 8 8 27 27 8 8 28 28 10 10 30 30 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 3 3 3 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 2 17 18 4 9 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 9 1 9 11 12 11 12 14 26 14 26 13 25 13 25 13 27 13 27 15 28 15 28 11 29 11 29 15 30 15 30 9 29 9 29 14 31 14 31 12 31 12 31 -178.0053 62.5063 -57.6738 179.4657 -0.6444 78.8067 -165.0177 -38.5159 -157.8515 -41.6758 84.826 -39.4652 76.7104 -156.7878 -173.714 65.83 -54.1912 64.053 -56.403 -176.4242 -56.0189 -176.4749 63.5039 -179.1901 61.3527 -59.8116 -56.2409 -175.6981 63.1377 63.434 -56.0232 -177.1875 179.9138 0.0193 -0.0836 -179.9782 0.0041 179.9968 -179.9983 -0.0057 -179.9961 0.0204 0.0065 -179.977 -179.9109 0.0716 -0.0311 179.9513 -0.0151 179.9916 179.9925 -0.0008 0.0028 179.9959 179.9953 -0.0116 0.0197 -179.9895 -179.9634 0.0274 -0.0043 -179.9901 179.9787 -0.0071 0.0032 -179.9873 179.9964 0.0059 -0.0006 179.9954 -179.9936 0.0024 0.0014 -179.9947 179.9874 -0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6875 LenP2D= 22946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.09D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00327 0.00365 0.00836 0.01662 0.01710 0.01741 0.01887 0.01925 0.01960 0.01969 0.01977 0.02036 0.02081 0.02097 0.02102 0.02128 0.02176 0.02247 0.02267 0.03524 0.04534 0.04892 0.05421 0.05463 0.05542 0.05587 0.05620 0.05681 0.10957 0.13523 0.15073 0.15565 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16024 0.16052 0.16115 0.16466 0.16727 0.21982 0.22074 0.22454 0.22883 0.23520 0.24542 0.24798 0.26304 0.28054 0.29010 0.29623 0.31456 0.32790 0.33133 0.33608 0.33816 0.34030 0.34054 0.34179 0.34212 0.34236 0.34649 0.34783 0.34869 0.34978 0.35080 0.35171 0.35667 0.36289 0.37410 0.38379 0.39078 0.40001 0.40791 0.41627 0.42913 0.48140 0.48499 0.48809 0.49600 0.54759 RFO step: Lambda=-1.95503683D-07. 1 2 3 0.00201517 0.00000242 0.00000000 0.00000137 0.00000045 0.00000045 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 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 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 2.78542 2.64849 2.90348 2.91986 2.92402 2.09492 2.09805 2.10011 2.72964 2.73507 2.70535 2.64827 2.08870 2.09285 2.08490 2.08757 2.09060 2.09237 2.71318 2.71058 2.70226 2.06583 2.64211 2.06655 2.63485 2.07068 2.64016 2.07234 2.07053 2.70292 2.07040 2.07068 2.06241 1.94438 1.90868 1.87073 1.94615 1.89511 1.89661 1.88018 1.90675 1.91075 1.93533 1.93138 1.89922 2.06877 2.12897 2.08544 2.00478 2.16956 2.10884 1.93269 1.93176 1.93582 1.88178 1.89328 1.88683 1.92700 1.95137 1.93714 1.88241 1.87701 1.88630 2.08759 2.06889 2.12670 2.09004 2.11429 2.07886 2.10346 2.06894 2.11079 2.09663 2.08064 2.10591 2.11204 2.07045 2.10069 2.11449 2.07206 2.09663 2.09948 2.09511 2.08859 2.09706 2.09689 2.08924 -3.11900 1.06045 -1.01773 3.13305 -0.00954 1.09738 -3.10015 -0.99085 -3.02654 -0.94088 1.16841 -0.97349 1.11217 -3.06172 -3.07130 1.12598 -0.96829 1.07404 -1.01187 -3.10614 -1.01508 -3.10098 1.08793 3.12686 1.03109 -1.07658 -0.99811 -3.09388 1.08164 1.09012 -1.00565 -3.11332 -3.14124 0.00131 -0.00016 -3.14079 -0.00091 3.14030 3.14118 -0.00079 -3.14003 0.00327 0.00104 -3.13885 -3.14129 -0.00003 -0.00075 3.14051 -0.00004 3.14145 -3.14125 0.00025 -0.00003 -3.14127 3.14118 -0.00007 -0.00025 -3.14127 -3.14151 0.00065 -0.00047 -3.14130 3.13938 -0.00146 0.00064 -3.14153 -3.14085 0.00016 0.00061 -3.14145 -3.14134 -0.00021 -0.00036 -3.14150 3.14047 -0.00066 -0.00007 -0.00013 0.00004 -0.00003 -0.00002 0.00000 -0.00003 0.00004 0.00010 -0.00006 0.00002 -0.00006 0.00002 0.00002 0.00005 0.00001 0.00001 0.00001 0.00005 0.00003 0.00007 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00008 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00007 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00004 -0.00011 0.00010 0.00000 0.00008 -0.00007 0.00002 -0.00002 0.00013 0.00000 0.00005 -0.00001 0.00002 0.00000 0.00009 0.00004 0.00003 0.00001 0.00012 0.00009 0.00016 0.00002 0.00002 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00003 0.00012 0.00001 0.00003 -0.00012 0.00001 0.00007 -0.00014 0.00004 -0.00008 0.00010 0.00006 0.00021 -0.00035 0.00016 -0.00014 0.00006 -0.00003 0.00000 0.00003 0.00006 -0.00006 0.00001 0.00007 0.00006 0.00008 -0.00001 -0.00012 -0.00008 0.00005 0.00001 -0.00008 -0.00005 0.00002 0.00004 0.00003 0.00002 -0.00005 0.00000 0.00000 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0.00011 -0.00001 0.00016 0.00003 0.00006 0.00005 -0.00017 -0.00019 0.00004 0.00013 -0.00014 -0.00005 -0.00009 -0.00007 -0.00007 -0.00006 -0.00005 -0.00010 0.00008 0.00003 -0.00003 0.00002 -0.00012 -0.00007 -0.00026 -0.00027 0.00018 -0.00017 -0.00001 -0.00001 -0.00009 0.00014 0.00029 -0.00019 0.00004 -0.00011 0.00006 0.00004 0.00018 0.00003 0.00003 0.00001 0.00016 0.00011 0.00024 0.00006 0.00000 0.00000 -0.00008 0.00003 -0.00002 0.00001 0.00002 0.00015 0.00002 0.00003 -0.00005 -0.00018 0.00027 -0.00011 0.00000 -0.00019 0.00022 -0.00014 0.00013 0.00009 -0.00005 0.00001 -0.00003 -0.00003 -0.00003 0.00005 0.00013 -0.00014 0.00001 0.00020 0.00027 0.00006 0.00002 -0.00037 -0.00021 0.00007 -0.00014 -0.00019 -0.00007 0.00018 0.00017 0.00005 0.00007 -0.00013 -0.00002 0.00009 -0.00006 -0.00006 -0.00014 0.00019 -0.00001 -0.00013 0.00014 -0.00009 -0.00009 0.00018 0.00000 -0.00011 0.00011 0.00000 0.00022 -0.00022 0.00002 0.00021 -0.00023 -0.00055 -0.00048 -0.00057 0.00192 0.00220 0.00104 0.00108 0.00101 0.00110 0.00114 0.00107 0.00144 0.00148 0.00141 -0.00004 -0.00036 -0.00032 -0.00025 -0.00057 -0.00053 -0.00040 -0.00072 -0.00068 -0.00238 -0.00224 -0.00223 -0.00242 -0.00229 -0.00228 -0.00252 -0.00238 -0.00237 0.00011 -0.00016 0.00031 0.00004 0.00009 0.00011 -0.00010 -0.00008 -0.00018 -0.00008 0.00002 0.00011 -0.00019 0.00003 0.00011 0.00033 0.00002 -0.00001 0.00000 -0.00003 0.00009 0.00000 0.00011 0.00002 0.00000 0.00000 -0.00021 -0.00021 0.00004 0.00010 -0.00006 0.00000 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 -0.00007 0.00006 0.00003 -0.00003 0.00000 -0.00009 -0.00006 2.78516 2.64822 2.90366 2.91969 2.92401 2.09491 2.09796 2.10025 2.72993 2.73488 2.70539 2.64815 2.08876 2.09289 2.08508 2.08760 2.09063 2.09238 2.71334 2.71069 2.70250 2.06589 2.64211 2.06654 2.63477 2.07071 2.64015 2.07235 2.07055 2.70306 2.07042 2.07071 2.06237 1.94419 1.90894 1.87062 1.94616 1.89492 1.89683 1.88004 1.90687 1.91084 1.93528 1.93139 1.89919 2.06875 2.12895 2.08549 2.00492 2.16942 2.10885 1.93289 1.93203 1.93588 1.88179 1.89291 1.88662 1.92707 1.95122 1.93695 1.88234 1.87719 1.88647 2.08764 2.06897 2.12657 2.09002 2.11438 2.07879 2.10340 2.06880 2.11098 2.09662 2.08051 2.10606 2.11195 2.07036 2.10087 2.11450 2.07195 2.09674 2.09948 2.09533 2.08837 2.09708 2.09710 2.08901 -3.11955 1.05997 -1.01829 3.13497 -0.00734 1.09842 -3.09907 -0.98984 -3.02544 -0.93974 1.16949 -0.97205 1.11365 -3.06031 -3.07133 1.12562 -0.96861 1.07379 -1.01244 -3.10668 -1.01547 -3.10170 1.08724 3.12448 1.02884 -1.07882 -1.00053 -3.09617 1.07936 1.08760 -1.00803 -3.11569 -3.14112 0.00116 0.00015 -3.14076 -0.00082 3.14041 3.14108 -0.00087 -3.14021 0.00318 0.00106 -3.13873 -3.14148 0.00000 -0.00063 3.14084 -0.00002 3.14144 -3.14124 0.00022 0.00006 -3.14127 3.14129 -0.00005 -0.00025 -3.14126 3.14146 0.00045 -0.00043 -3.14121 3.13932 -0.00146 0.00057 3.14158 -3.14089 0.00012 0.00057 -3.14151 -3.14128 -0.00018 -0.00039 -3.14150 3.14039 -0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000025 0.008584 0.002015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.245025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 3 5 3 6 7 16 17 18 5 8 10 9 19 20 21 22 23 24 11 12 13 25 14 26 13 27 15 28 29 15 30 31 1.474 1.4015 1.5365 1.5451 1.5473 1.1086 1.1102 1.1113 1.4445 1.4473 1.4316 1.4014 1.1053 1.1075 1.1033 1.1047 1.1063 1.1072 1.4358 1.4344 1.43 1.0932 1.3981 1.0936 1.3943 1.0958 1.3971 1.0966 1.0957 1.4303 1.0956 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 3 6 6 7 1 1 1 2 2 17 5 5 8 1 1 4 2 2 2 19 19 20 2 2 2 22 22 23 4 4 11 5 5 13 4 4 14 8 8 13 8 8 15 9 9 11 10 10 15 12 12 14 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 5 6 7 16 7 16 16 2 17 18 17 18 18 8 10 10 4 9 9 19 20 21 20 21 21 22 23 24 23 24 24 11 12 12 13 25 25 14 26 26 13 27 27 15 28 28 11 29 29 15 30 30 14 31 31 118.1676 111.4045 109.3592 107.1851 111.5064 108.5818 108.6677 107.7262 109.2485 109.4779 110.8863 110.66 108.8173 118.5319 121.9813 119.4868 114.8657 124.3069 120.8274 110.7347 110.6819 110.9143 107.8178 108.4768 108.1071 110.4092 111.805 110.99 107.8539 107.545 108.0769 119.6102 118.5388 121.8509 119.7506 121.1398 119.1096 120.5194 118.5415 120.9391 120.1283 119.2117 120.66 121.0112 118.6281 120.3608 121.1516 118.7206 120.1279 120.2913 120.0411 119.6675 120.1525 120.1427 119.7048 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 6 6 6 7 7 7 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 8 8 10 10 5 5 10 10 5 5 8 8 1 1 4 4 4 4 12 12 4 4 11 11 5 5 25 25 4 4 26 26 8 8 27 27 8 8 28 28 10 10 30 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 3 3 3 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 2 17 18 4 9 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 9 1 9 11 12 11 12 14 26 14 26 13 25 13 25 13 27 13 27 15 28 15 28 11 29 11 29 15 30 15 30 9 29 9 29 14 31 14 31 12 31 12 -178.7056 60.7595 -58.3114 179.5105 -0.5466 62.8752 -177.6256 -56.7717 -173.4079 -53.9087 66.9452 -55.7768 63.7224 -175.4237 -175.9723 64.5142 -55.4791 61.5379 -57.9757 -177.9689 -58.1597 -177.6732 62.3335 179.1558 59.0768 -61.6836 -57.1874 -177.2664 61.9732 62.4594 -57.6196 -178.3801 -179.9796 0.0753 -0.0091 -179.9542 -0.0522 179.926 179.9765 -0.0452 -179.9106 0.1871 0.0596 -179.8427 -179.9826 -0.0018 -0.0429 179.9379 -0.0026 179.9918 -179.9801 0.0143 -0.0015 -179.9816 179.9762 -0.0039 -0.0141 -179.9813 180.0046 0.0375 -0.0267 -179.9834 179.8732 -0.0834 0.0367 180.0034 -179.9576 0.0091 0.0348 -179.9916 -179.9855 -0.0119 -0.0209 -179.9946 179.9359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:6,7,15,14,13,12,11,10,9,3,2,8,4,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s5;s4;s8;s8;s9s11;s10;s12s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348505 0.000000 1.463840 1.540134 0.000000 2.338935 4.657934 3.703583 0.000000 1.372190 3.656347 2.433630 1.444483 0.000000 3.014937 1.530310 2.527140 5.075233 4.249635 0.000000 3.685544 1.530888 2.508480 6.012753 4.879331 2.529554 0.000000 3.642172 5.989532 4.880054 1.418245 2.450957 6.401574 7.285770 0.000000 2.448014 4.359564 2.873440 2.469708 1.378684 5.025557 5.316115 2.837772 0.000000 2.727883 4.703726 4.188686 1.425807 2.514697 4.957456 6.150438 2.461457 3.777305 0.000000 4.167113 6.441867 5.102207 2.464717 2.800302 6.944083 7.578785 1.432832 2.436552 3.769355 0.000000 4.788164 7.092214 6.135715 2.449636 3.758749 7.403024 8.455824 1.430324 4.267982 2.813660 2.500905 0.000000 3.712241 5.765627 4.294299 2.829581 2.411025 6.364584 6.732907 2.434309 1.422678 4.255300 1.371821 3.748421 0.000000 4.102162 6.015445 5.562908 2.428470 3.762455 6.171842 7.466261 2.825387 4.898174 1.374348 4.258045 2.431070 5.079489 0.000000 4.962805 7.099486 6.408977 2.807129 4.250982 7.304180 8.528586 2.434646 5.093843 2.424431 3.751435 1.374209 4.868954 1.423538 0.000000 2.381609 1.122076 2.160692 4.467340 3.724647 2.164666 2.173961 5.852106 4.658870 4.255379 6.493366 6.816916 5.999216 5.484626 6.663289 0.000000 2.088117 2.214064 1.102287 4.044568 2.722761 3.491313 2.658825 5.084592 2.848002 4.677624 5.135001 6.387950 4.210730 6.027501 6.772059 2.643138 0.000000 2.097580 2.218349 1.101215 4.032005 2.700744 2.672179 3.003722 5.059956 2.799663 4.683883 5.094867 6.369526 4.160515 6.033233 6.766178 3.082400 1.811351 0.000000 3.905637 2.182359 3.487541 5.897346 5.198485 1.095196 2.827462 7.264568 6.062350 5.566806 7.913775 8.167020 7.399306 6.683329 7.918558 2.485111 4.356709 3.739238 0.000000 3.598471 2.192454 2.847483 5.631610 4.669612 1.094952 2.779941 6.859562 5.200923 5.706201 7.228501 7.940545 6.517472 6.938496 7.970534 3.098159 3.777234 2.577026 1.765336 0.000000 2.691227 2.175631 2.732931 4.388410 3.791911 1.098495 3.485322 5.690536 4.716947 4.166944 6.352182 6.588022 5.945295 5.307176 6.427339 2.524915 3.804813 2.827353 1.769319 1.768675 0.000000 4.489077 2.177385 3.473841 6.789970 5.770369 2.758525 1.096938 8.121948 6.328707 6.738632 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 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|31 H 1S|2S 1.13228 0.85937 0.94154 0.90098 0.97556 1.17518 1.30211 0.14916 0.37771 0.45943 1.17432 0.81413 0.72626 0.54781 0.86565 0.87234 0.87957 0.03007 0.10653 0.04260 1.17443 0.81406 0.74972 0.63441 0.73507 0.88516 0.96460 0.02993 0.11287 0.20069 1.17427 0.81375 0.75071 0.47396 0.91337 0.92311 0.80114 -0.12686 -0.03842 0.21995 1.17438 0.81381 0.77718 0.27163 0.81138 0.93643 0.81338 -0.08191 0.01568 0.19295 1.17423 0.81431 0.72694 0.68134 0.93005 0.91930 0.87260 0.23839 0.22043 0.13854 1.17422 0.81431 0.72543 0.68836 0.88891 0.91873 0.91431 0.16890 0.21918 0.21354 1.17434 0.81381 0.75775 0.42342 0.92152 0.92856 0.76957 -0.29965 -0.12488 0.20202 1.17425 0.81414 0.74343 0.52148 0.93486 0.91406 0.82007 0.11238 0.08551 0.29174 1.17435 0.81398 0.75367 0.52937 0.95957 0.91571 0.75420 0.15347 0.07548 0.23378 1.17431 0.81404 0.74974 0.53110 0.94295 0.91180 0.78776 0.20671 0.09101 0.25498 1.17435 0.81399 0.75369 0.52925 0.92982 0.93534 0.76515 0.15890 0.11935 0.24811 1.17437 0.81409 0.75245 0.52463 0.91758 0.94497 0.76015 -0.03818 0.14032 0.24170 1.17437 0.81412 0.75378 0.51721 0.91750 0.94462 0.76315 -0.04853 0.16108 0.24563 1.17438 0.81413 0.75499 0.51445 0.92845 0.93531 0.75875 0.08888 0.02578 0.24365 0.50784 0.27218 0.51772 0.26625 0.51711 0.27426 0.51528 0.26481 0.51485 0.27887 0.51188 0.24646 0.51400 0.26184 0.51537 0.26396 0.51462 0.27524 0.52104 0.22468 0.51421 0.21732 0.52003 0.24076 0.51991 0.23907 0.51928 0.25675 0.52002 0.24872 0.51956 0.25258 1.6491 -0.6770 -0.1641 1.7902 -77.4097 -81.6892 -94.5611 -1.8243 -1.7833 0.9507 7.1436 2.8641 -10.0077 -1.8243 -1.7833 0.9507 -52.3452 -9.8285 22.9681 -19.2036 -2.9763 9.8938 -0.2940 -4.4911 7.8628 -2.1347 -3913.7521 -1088.0106 -260.1866 33.2294 73.3674 10.0664 -56.3560 86.4581 -75.4411 -824.4513 -765.8069 -268.3231 -22.6653 24.6836 7.9427 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 0 184.14919999999995 AuxInfo=1/0/N:6,7,15,14,13,12,11,10,9,3,2,8,4,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s5;s4;s8;s8;s9s11;s10;s12s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431540 0.000000 1.473983 1.536456 0.000000 2.398594 4.817319 3.758624 0.000000 1.401519 3.749866 2.467231 1.444462 0.000000 2.949068 1.545123 2.545760 5.068246 4.242103 0.000000 3.796745 1.547325 2.516162 6.188609 4.972356 2.556283 0.000000 3.727442 6.157110 4.951596 1.447335 2.485641 6.437084 7.448165 0.000000 2.478348 4.400201 2.890686 2.474892 1.401402 5.066571 5.306205 2.854747 0.000000 2.792618 4.923828 4.265908 1.431609 2.515248 4.929239 6.428436 2.486779 3.791674 0.000000 4.245892 6.562740 5.160327 2.491917 2.846758 7.002199 7.658258 1.435754 2.460024 3.796025 0.000000 4.875427 7.287320 6.214145 2.477067 3.789894 7.428585 8.664254 1.434375 4.288852 2.837318 2.508458 0.000000 3.764502 5.823527 4.320208 2.851211 2.448998 6.420461 6.723619 2.452569 1.429974 4.282619 1.394301 3.774144 0.000000 4.190751 6.269165 5.664013 2.457082 3.788408 6.163883 7.789716 2.854577 4.931940 1.398145 4.290189 2.450567 5.122066 0.000000 5.061669 7.338878 6.510124 2.846609 4.290743 7.319157 8.814724 2.464607 5.133931 2.453164 3.784258 1.397114 4.917150 1.430322 0.000000 2.601778 1.108584 2.143866 4.826761 3.945536 2.169797 2.172845 6.208932 4.767515 4.735189 6.754789 7.234918 6.147635 6.012415 7.158253 0.000000 2.117601 2.193089 1.110240 4.101119 2.760057 3.515401 2.720668 5.148996 2.849545 4.764241 5.177747 6.462613 4.214652 6.137826 6.877048 2.516281 0.000000 2.121343 2.191037 1.111330 4.089664 2.746817 2.779140 2.825651 5.130931 2.825885 4.761209 5.153631 6.446161 4.188221 6.133088 6.866029 3.080351 1.806555 0.000000 3.916711 2.195073 3.507244 5.997587 5.258412 1.105291 2.826850 7.401090 6.133575 5.681543 8.042611 8.315557 7.495166 6.830922 8.077962 2.503871 4.362608 3.814224 0.000000 3.422559 2.196056 2.842411 5.445076 4.529102 1.107490 2.798514 6.708161 5.142072 5.482412 7.126947 7.757481 6.452085 6.716893 7.765812 3.097632 3.840907 2.623150 1.788107 0.000000 2.584291 2.195837 2.772351 4.346993 3.787995 1.103284 3.518680 5.726700 4.822902 4.023158 6.458208 6.589401 6.078269 5.179701 6.368993 2.532766 3.810674 3.071053 1.792161 1.789769 0.000000 4.611336 2.192422 3.483863 7.003442 5.884517 2.787553 1.104693 8.326957 6.340506 7.066213 8.640946 9.474855 7.766473 8.377405 9.501260 2.530134 3.745956 3.830050 2.606078 3.111043 3.813476 0.000000 4.093890 2.211290 2.777582 6.400765 5.133911 3.527818 1.106298 7.583424 5.309950 6.754659 7.684212 8.839475 6.681238 8.121365 9.074979 2.520520 2.516890 3.211293 3.830382 3.832288 4.379373 1.787072 0.000000 4.164655 2.201720 2.786902 6.490192 5.197862 2.835612 1.107233 7.666195 5.338349 6.866926 7.741727 8.937638 6.712650 8.243288 9.190136 3.102684 3.073327 2.642292 3.221305 2.625571 3.834846 1.784310 1.791657 0.000000 2.765581 4.102846 2.578009 3.473145 2.177953 4.924676 4.719794 3.947598 1.093191 4.688997 3.437193 5.381844 2.181940 5.915179 6.206091 4.612525 2.350194 2.325568 5.978317 4.891501 4.921471 5.804743 4.639315 4.632095 0.000000 2.425012 4.163719 3.812434 2.177483 2.731999 4.078555 5.701061 3.470026 4.127049 1.093569 4.666168 3.930832 4.911629 2.173217 3.451693 3.888238 4.419954 4.425581 4.724403 4.761985 3.154927 6.226189 6.104133 6.221753 4.845334 0.000000 5.341412 7.652094 6.233371 3.481048 3.942512 8.080544 8.719264 2.190356 3.456049 4.673661 1.095754 2.740013 2.168628 4.928373 4.131488 7.843376 6.206106 6.180344 9.124512 8.171030 7.520539 9.715764 8.714888 8.770489 4.342158 5.621643 0.000000 5.851406 8.279480 7.127005 3.467010 4.665314 8.450880 9.612084 2.183423 4.922778 3.933947 2.729584 1.096633 4.116752 3.448731 2.168717 8.258549 7.308736 7.289344 9.364641 8.724208 7.632084 10.462033 9.745684 9.838995 5.995062 5.027447 2.502536 0.000000 4.651171 6.492937 4.958047 3.946753 3.431380 7.164189 7.206691 3.448977 2.179709 5.378236 2.162911 4.667248 1.095675 6.194381 5.897342 6.892086 4.721978 4.693268 8.248983 7.096376 6.932166 8.288018 7.079581 7.089092 2.488313 5.988174 2.503033 4.827272 0.000000 4.835947 6.656658 6.279432 3.450826 4.677275 6.414557 8.196633 3.950138 5.909269 2.165386 5.385786 3.437763 6.193034 1.095610 2.190315 6.300489 6.812110 6.811598 6.931053 7.045735 5.384223 8.662066 8.585282 8.717182 6.844531 2.508886 6.006212 4.347832 7.272502 0.000000 6.128482 8.361343 7.585957 3.942317 5.386496 8.278887 9.854803 3.457679 6.204392 3.440328 4.671359 2.165664 5.893609 2.190839 1.095755 8.138734 7.957739 7.946841 8.985344 8.738224 7.290008 10.505671 10.126605 10.247838 7.283407 4.352362 4.834930 2.501640 6.824292 2.515593 0.000000 1.1520838 0.3290824 0.2632837 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6848 LenP2D= 22797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.30D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -617.196436651394 -617.291013649280 -0.094576997887 -617.451817393371 -0.160803744091 -617.455384714641 -0.003567321270 -617.476113831421 -0.020729116780 -617.477075459986 -0.000961628565 -617.477120998421 -0.000045538435 -617.477132946660 -0.000011948239 -617.477307234414 -0.000174287753 -617.477307250509 -0.000000016096 -617.477307541800 -0.000000291290 -617.477307677265 -0.000000135465 -617.477307685190 -0.000000007925 -617.477307685605 -0.000000000415 -617.477307685685 -0.000000000080 -617.477307685678 0.000000000007 -617.477307686 16 6.148673934005e+02 -3.299862637754e+03 1.135463346514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.48793596e-01 -2.66361453e-01 -6.45596429e-02 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 8 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 0.008181374 0.003545308 0.001335015 0.002083817 -0.003880478 -0.005850269 -0.001807371 0.016974099 -0.003090456 0.008398065 -0.003059689 -0.000931452 -0.009814307 0.017620318 0.002275029 -0.004910393 0.004912643 0.003247951 0.004581155 0.003490853 -0.002578715 -0.013003777 -0.005873380 0.000617570 -0.002386891 -0.009474347 -0.000382533 0.018056605 -0.006133864 -0.001810382 -0.012952638 0.008262527 0.001586901 -0.000406794 -0.014674037 -0.000955083 0.009017979 -0.012698305 -0.001641942 -0.011051133 0.009165005 0.001536485 -0.003911585 0.016194256 0.001386354 0.001849167 -0.008739897 0.003384907 0.003291135 -0.003329976 -0.003126203 0.004201678 -0.004091553 0.002643519 0.004274548 0.005238952 -0.000511708 0.003619515 -0.006844278 0.002600041 -0.003868765 0.001457876 0.001872733 0.003995373 0.004158458 0.000556545 -0.001578800 -0.001996267 -0.006505436 0.001789512 -0.006189180 0.004114643 0.006574324 -0.002995242 -0.000808914 0.000569932 0.000818405 -0.000050097 -0.005410421 -0.003059378 0.000241840 -0.005150599 -0.002239812 0.000277144 -0.001266410 -0.003701322 -0.000141059 0.001281768 0.005343135 0.000251564 -0.004246066 0.001799172 0.000456006 0.018056605 0.006144805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.484707025548 -617.484729741276 -0.000022715728 -617.484729356492 0.000000384784 -617.484729852728 -0.000000496236 -617.484729863176 -0.000000010449 -617.484729867770 -0.000000004593 -617.484729868127 -0.000000000358 -617.484729868161 -0.000000000034 -617.484729868163 -0.000000000002 -617.484729868 9 6.142234353273e+02 -3.278920050506e+03 1.125367857177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789465 -9.961677 -9.951986 -9.912430 -9.911199 -9.910377 -9.904466 -9.902114 -9.901062 -9.900767 -9.900598 -9.898447 -9.895769 -9.890642 -9.880538 -0.966380 -0.787885 -0.742471 -0.733075 -0.692010 -0.669188 -0.646770 -0.620549 -0.616727 -0.558447 -0.552824 -0.526110 -0.509366 -0.473284 -0.458952 -0.444669 -0.431440 -0.420906 -0.403507 -0.384542 -0.383902 -0.376741 -0.370481 -0.354111 -0.352812 -0.344034 -0.336270 -0.330147 -0.312838 -0.303163 -0.300626 -0.294846 -0.290231 -0.287332 -0.273140 -0.271322 -0.226460 -0.217565 -0.177035 -0.060507 -0.037092 0.003233 0.051880 0.054678 0.078689 0.097999 0.109586 0.115553 0.118038 0.122830 0.131862 0.137916 0.141904 0.142796 0.146249 0.154847 0.164333 0.168294 0.171973 0.176863 0.180299 0.196367 0.203631 0.207567 0.217631 0.222579 0.226640 0.240485 0.248089 0.254109 0.266990 0.270280 0.278682 0.282954 0.287965 0.299750 0.301060 0.311167 0.322062 0.334645 0.337931 0.345675 0.350650 0.352312 0.359630 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2.870645 2.896244 3.045551 2.904603 3.035050 2.943975 2.992205 3.029118 2.911476 2.708206 2.851179 2.736878 2.773905 2.748472 2.767405 2.601152 2.621320 2.626934 2.754835 2.677881 2.618821 2.960003 2.646104 2.826306 2.743379 2.792635 3.014088 2.893412 2.883305 2.941174 5.404341 57.410793 57.406652 57.408421 57.406012 57.399296 57.400476 57.407315 57.397443 57.401382 57.376968 57.401274 57.400164 57.389654 57.377298 105.841879 6.142234353274D+02 PT1197.300S 2017-12-15T19:00:56.000+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 31 O 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 -0.273314 -0.059286 -0.300942 0.095008 0.275086 -0.716128 -0.725902 0.433549 -0.411924 -0.363578 -0.464400 -0.427939 -0.232082 -0.242935 -0.238761 0.219984 0.216029 0.208633 0.219913 0.206274 0.241657 0.224160 0.220666 0.210148 0.254288 0.268479 0.239217 0.241018 0.223970 0.231260 0.227854 0.00000 -9.91038 -9.90447 -9.90211 -9.90106 -9.90077 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78946 -9.96168 -9.95199 -9.91243 -9.91120 -9.91038 -9.90447 -9.90211 -9.90106 -9.90077 -9.90060 -9.89845 -9.89577 -9.89064 -9.88054 -0.96638 -0.78788 -0.74247 -0.73308 -0.69201 -0.66919 -0.64677 -0.62055 -0.61673 -0.55845 -0.55282 -0.52611 -0.50937 -0.47328 -0.45895 -0.44467 -0.43144 -0.42091 -0.40351 -0.38454 -0.38390 -0.37674 -0.37048 -0.35411 -0.35281 -0.34403 -0.33627 -0.33015 -0.31284 -0.30316 -0.30063 -0.29485 -0.29023 -0.28733 -0.27314 -0.27132 -0.22646 -0.21757 -0.17703 -0.06051 -0.03709 0.00323 0.05188 0.05468 0.07869 0.09800 0.10959 0.11555 0.11804 0.12283 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27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 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|31 H 1S|2S 1.13231 0.85938 0.94091 0.91052 0.96334 1.17097 1.30123 0.16317 0.38284 0.46135 1.17433 0.81413 0.72518 0.55282 0.84965 0.87430 0.88934 0.02501 0.09302 0.09597 1.17444 0.81410 0.74701 0.62631 0.74233 0.87807 0.95581 0.02289 0.12310 0.18714 1.17430 0.81378 0.74924 0.49334 0.90254 0.91889 0.79951 -0.14529 -0.05405 0.21936 1.17443 0.81384 0.77405 0.31265 0.80123 0.92116 0.81262 -0.08628 0.02678 0.19474 1.17426 0.81434 0.72531 0.68941 0.92950 0.90789 0.86667 0.23732 0.20431 0.14226 1.17426 0.81433 0.72425 0.69654 0.87911 0.90765 0.91534 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23 24 25 26 27 28 29 30 31 O 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 -0.286021 -0.093747 -0.271208 0.128367 0.254772 -0.691261 -0.697822 0.435347 -0.389547 -0.373997 -0.457336 -0.423556 -0.239279 -0.238561 -0.239603 0.218309 0.209981 0.197718 0.212554 0.199044 0.243969 0.223808 0.213630 0.205571 0.248595 0.265070 0.235838 0.236231 0.221692 0.226206 0.225238 0.00000 6.33495642e-01 -3.01675849e-01 -1.09038912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6102 -0.7668 -0.2771 1.8048 -76.3886 -82.0354 -94.7539 -1.6844 -2.6222 1.7183 8.0040 2.3572 -10.3613 -1.6844 -2.6222 1.7183 -46.7269 -12.6753 21.9128 -20.4310 -3.7269 8.7544 1.8563 -5.8531 7.8502 -3.4652 -4036.1531 -1099.8081 -253.8762 57.5208 80.8731 26.2894 -79.6847 116.6620 -113.3473 -857.1479 -789.6716 -265.7063 -28.8698 30.3217 10.2719 0 -617.4847299 4.067E-9 4.371E-5 5.9507896,1.7525566,-7.7033461,-1.252296,-1.9495746,1.2775443 C01 [X(C14H16O1)] 0.6334956 -0.3016758 -0.1090389 @ -0.000011322 -0.000086019 0.000037139 0.000068424 -0.000005522 -0.000021523 -0.000132138 0.000006782 -0.000052205 -0.000150373 -0.000004392 0.000018323 0.000147757 -0.000005747 -0.000060955 0.000035539 -0.000106949 -0.000085353 0.000018360 0.000008069 0.000022568 0.000104791 0.000076139 -0.000004910 0.000074305 0.000103192 0.000007910 0.000008702 0.000040249 0.000007562 0.000019055 -0.000064306 -0.000017573 -0.000043009 0.000028047 0.000007884 -0.000099860 -0.000004012 0.000004826 0.000060515 0.000014455 -0.000000735 -0.000037370 -0.000043496 -0.000002855 -0.000015716 0.000013796 0.000024223 0.000005256 0.000004704 0.000024794 -0.000003453 -0.000039872 0.000026632 -0.000000820 0.000025846 0.000024718 -0.000007887 -0.000006565 0.000029528 -0.000027413 0.000030964 0.000025961 0.000000795 0.000004848 -0.000014289 -0.000013825 -0.000001979 -0.000011457 -0.000013093 -0.000003115 0.000020143 0.000022467 -0.000021301 -0.000000731 0.000007194 -0.000019020 -0.000001082 -0.000020444 0.000018706 -0.000003559 0.000002698 -0.000009605 -0.000005970 0.000012795 -0.000002488 -0.000009801 -0.000022311 0.000013155 0.000006400 0.000010381 0.000035435 0.000004385 184.14919999999995 AuxInfo=1/0/N:6,7,15,14,13,12,11,10,9,3,2,8,4,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s5;s4;s8;s8;s9s11;s10;s12s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000236772 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:6,7,15,14,13,12,11,10,9,3,2,8,4,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s5;s4;s8;s8;s9s11;s10;s12s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28540.inp" -scrdir="/scratch/" chk=000236772-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 000236772 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 16 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 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 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 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 (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| 0.000223 0.000061 0.063625 0.020358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.956086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 921.8440543537 182 424 182 54 54 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 31 31 31 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 0 184.14919999999995 AuxInfo=1/0/N:6,7,15,14,13,12,11,10,9,3,2,8,4,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s5;s4;s8;s8;s9s11;s10;s12s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431540 0.000000 1.473982 1.536456 0.000000 2.398594 4.817318 3.758623 0.000000 1.401520 3.749866 2.467230 1.444461 0.000000 2.949068 1.545123 2.545760 5.068246 4.242103 0.000000 3.796744 1.547325 2.516163 6.188609 4.972356 2.556284 0.000000 3.727442 6.157110 4.951596 1.447335 2.485641 6.437084 7.448164 0.000000 2.478348 4.400201 2.890686 2.474891 1.401402 5.066572 5.306205 2.854746 0.000000 2.792619 4.923828 4.265908 1.431609 2.515248 4.929240 6.428436 2.486779 3.791674 0.000000 4.245892 6.562740 5.160327 2.491917 2.846758 7.002199 7.658258 1.435753 2.460023 3.796025 0.000000 4.875427 7.287320 6.214145 2.477068 3.789894 7.428586 8.664254 1.434375 4.288852 2.837318 2.508459 0.000000 3.764503 5.823527 4.320208 2.851211 2.448998 6.420461 6.723619 2.452569 1.429974 4.282619 1.394301 3.774144 0.000000 4.190751 6.269164 5.664012 2.457083 3.788408 6.163883 7.789716 2.854577 4.931939 1.398145 4.290189 2.450568 5.122066 0.000000 5.061668 7.338878 6.510123 2.846609 4.290742 7.319157 8.814724 2.464607 5.133931 2.453164 3.784259 1.397114 4.917150 1.430322 0.000000 2.601778 1.108584 2.143866 4.826761 3.945535 2.169797 2.172845 6.208931 4.767515 4.735189 6.754789 7.234918 6.147635 6.012414 7.158253 0.000000 2.117601 2.193089 1.110240 4.101119 2.760057 3.515402 2.720667 5.148996 2.849545 4.764241 5.177747 6.462613 4.214652 6.137826 6.877048 2.516281 0.000000 2.121342 2.191037 1.111329 4.089663 2.746817 2.779141 2.825651 5.130930 2.825885 4.761210 5.153631 6.446162 4.188221 6.133088 6.866029 3.080350 1.806554 0.000000 3.916711 2.195073 3.507243 5.997587 5.258411 1.105290 2.826850 7.401090 6.133575 5.681543 8.042611 8.315557 7.495165 6.830922 8.077961 2.503871 4.362608 3.814224 0.000000 3.422558 2.196056 2.842411 5.445076 4.529102 1.107490 2.798514 6.708161 5.142072 5.482413 7.126947 7.757482 6.452085 6.716893 7.765812 3.097632 3.840907 2.623150 1.788107 0.000000 2.584291 2.195837 2.772351 4.346993 3.787995 1.103284 3.518680 5.726700 4.822902 4.023158 6.458208 6.589402 6.078269 5.179701 6.368993 2.532765 3.810674 3.071053 1.792160 1.789770 0.000000 4.611335 2.192421 3.483863 7.003441 5.884517 2.787552 1.104693 8.326956 6.340506 7.066213 8.640946 9.474855 7.766473 8.377404 9.501260 2.530133 3.745956 3.830050 2.606078 3.111043 3.813476 0.000000 4.093891 2.211290 2.777583 6.400765 5.133911 3.527818 1.106298 7.583424 5.309950 6.754659 7.684212 8.839476 6.681238 8.121365 9.074979 2.520520 2.516891 3.211293 3.830382 3.832288 4.379372 1.787071 0.000000 4.164655 2.201719 2.786902 6.490191 5.197862 2.835612 1.107233 7.666195 5.338349 6.866926 7.741727 8.937638 6.712650 8.243288 9.190135 3.102684 3.073327 2.642292 3.221305 2.625570 3.834846 1.784310 1.791657 0.000000 2.765581 4.102845 2.578009 3.473145 2.177953 4.924677 4.719794 3.947599 1.093192 4.688998 3.437193 5.381845 2.181941 5.915179 6.206091 4.612525 2.350193 2.325567 5.978316 4.891501 4.921471 5.804743 4.639315 4.632094 0.000000 2.425012 4.163719 3.812434 2.177483 2.731999 4.078556 5.701061 3.470026 4.127049 1.093569 4.666168 3.930832 4.911629 2.173216 3.451692 3.888238 4.419954 4.425581 4.724403 4.761985 3.154927 6.226189 6.104133 6.221753 4.845335 0.000000 5.341412 7.652094 6.233371 3.481048 3.942513 8.080544 8.719264 2.190356 3.456049 4.673661 1.095755 2.740013 2.168628 4.928373 4.131488 7.843376 6.206106 6.180344 9.124512 8.171031 7.520540 9.715763 8.714888 8.770489 4.342159 5.621643 0.000000 5.851406 8.279480 7.127004 3.467010 4.665314 8.450880 9.612084 2.183423 4.922778 3.933946 2.729584 1.096633 4.116752 3.448730 2.168717 8.258549 7.308736 7.289344 9.364640 8.724208 7.632084 10.462033 9.745685 9.838994 5.995062 5.027447 2.502536 0.000000 4.651170 6.492936 4.958047 3.946752 3.431380 7.164189 7.206691 3.448977 2.179709 5.378237 2.162911 4.667248 1.095675 6.194381 5.897342 6.892085 4.721977 4.693268 8.248983 7.096376 6.932166 8.288017 7.079581 7.089092 2.488313 5.988174 2.503033 4.827273 0.000000 4.835947 6.656658 6.279431 3.450826 4.677275 6.414557 8.196633 3.950138 5.909268 2.165386 5.385786 3.437762 6.193034 1.095609 2.190315 6.300489 6.812110 6.811598 6.931053 7.045736 5.384223 8.662066 8.585282 8.717181 6.844531 2.508886 6.006211 4.347831 7.272502 0.000000 6.128482 8.361343 7.585956 3.942317 5.386495 8.278887 9.854802 3.457679 6.204391 3.440327 4.671359 2.165664 5.893609 2.190839 1.095755 8.138734 7.957738 7.946840 8.985344 8.738224 7.290007 10.505671 10.126605 10.247837 7.283407 4.352361 4.834930 2.501639 6.824292 2.515592 0.000000 C14H16O 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 0 184.14919999999995 AuxInfo=1/0/N:6,7,15,14,13,12,11,10,9,3,2,8,4,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s5;s4;s8;s8;s9s11;s10;s12s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1520838 0.3290824 0.2632837 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= 7503 NPrTT= 38038 LenC2= 6848 LenP2D= 22797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.30D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -617.221218742588 -617.306261016318 -0.085042273729 -617.455022280217 -0.148761263900 -617.458303310092 -0.003281029874 -617.483582984255 -0.025279674163 -617.484737875932 -0.001154891677 -617.484803060761 -0.000065184830 -617.484818873609 -0.000015812848 -617.484820650696 -0.000001777087 -617.484685156073 0.000135494623 -617.484685542747 -0.000000386674 -617.484685470992 0.000000071755 -617.484685646472 -0.000000175480 -617.484685652808 -0.000000006336 -617.484685652947 -0.000000000139 -617.484685653012 -0.000000000065 -617.484685653014 -0.000000000002 -617.484685653 17 6.142236281563e+02 -3.278920110319e+03 1.125367742156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742818. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.20D-15 1.04D-09 XBig12= 4.57D+02 1.31D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.20D-15 1.04D-09 XBig12= 1.33D+02 2.23D+00. 93 vectors produced by pass 2 Test12= 7.20D-15 1.04D-09 XBig12= 5.83D-01 7.47D-02. 93 vectors produced by pass 3 Test12= 7.20D-15 1.04D-09 XBig12= 1.24D-04 1.11D-03. 54 vectors produced by pass 4 Test12= 7.20D-15 1.04D-09 XBig12= 2.08D-08 1.21D-05. 6 vectors produced by pass 5 Test12= 7.20D-15 1.04D-09 XBig12= 1.26D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 7.20D-15 1.04D-09 XBig12= 6.31D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 434 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.727 -13.206 182.864 3.402 4.972 81.668 369.722 -27.783 391.091 8.630 19.865 128.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1636.700S 2017-12-15T19:11:36.000+01:00 -18.78946 -9.96169 -9.95197 -9.91243 -9.91120 -9.91037 -9.90447 -9.90212 -9.90107 -9.90077 -9.90060 -9.89845 -9.89577 -9.89064 -9.88053 -0.96638 -0.78788 -0.74247 -0.73307 -0.69201 -0.66919 -0.64677 -0.62055 -0.61672 -0.55845 -0.55283 -0.52611 -0.50936 -0.47328 -0.45895 -0.44467 -0.43143 -0.42091 -0.40351 -0.38455 -0.38390 -0.37675 -0.37049 -0.35411 -0.35281 -0.34403 -0.33627 -0.33015 -0.31284 -0.30317 -0.30063 -0.29485 -0.29023 -0.28733 -0.27314 -0.27132 -0.22646 -0.21757 -0.17704 -0.06051 -0.03710 0.00323 0.05188 0.05467 0.07869 0.09800 0.10959 0.11555 0.11804 0.12283 0.13186 0.13792 0.14190 0.14280 0.14626 0.15486 0.16434 0.16830 0.17197 0.17686 0.18029 0.19636 0.20363 0.20757 0.21763 0.22257 0.22664 0.24048 0.24807 0.25410 0.26690 0.27026 0.27868 0.28294 0.28795 0.29969 0.30104 0.31116 0.32206 0.33466 0.33792 0.34567 0.35063 0.35229 0.35962 0.36371 0.36823 0.37722 0.38293 0.38944 0.39473 0.40053 0.40470 0.40832 0.42117 0.42649 0.42783 0.43030 0.44752 0.45732 0.46246 0.47663 0.48671 0.49617 0.51270 0.51836 0.56672 0.58004 0.58351 0.59327 0.62961 0.63782 0.63993 0.67453 0.72614 0.73140 0.74372 0.78192 0.80938 0.83218 0.84703 0.88690 0.90035 0.93416 0.94769 0.95306 0.96781 0.98956 0.99680 1.00446 1.02824 1.04134 1.04393 1.05202 1.06176 1.09672 1.12565 1.13603 1.14060 1.15829 1.17247 1.19912 1.21794 1.23820 1.24775 1.29306 1.31613 1.35655 1.38063 1.44634 1.48549 1.81684 22.26725 22.47919 22.48568 22.56696 22.57980 22.59601 22.61590 22.63058 22.66393 22.66858 22.69717 22.72915 22.76858 22.79794 41.57225 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 O 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 -0.285987 -0.093921 -0.270931 0.128402 0.254526 -0.691168 -0.697745 0.435382 -0.389430 -0.374105 -0.457326 -0.423504 -0.239295 -0.238583 -0.239631 0.218321 0.209957 0.197646 0.212539 0.198993 0.243958 0.223783 0.213625 0.205557 0.248575 0.265123 0.235827 0.236224 0.221713 0.226230 0.225243 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.285987 0.124401 0.136672 0.128402 0.254526 -0.035678 -0.054780 0.435382 -0.140855 -0.108982 -0.221499 -0.187280 -0.017582 -0.012353 -0.014388 0.00000 -6.47480464e-01 2.90654565e-01 -1.49463912e-02 2.08727085e+02 -1.32064313e+01 1.82864079e+02 3.40206989e+00 4.97161321e+00 8.16677214e+01 -11.1228 -8.5562 -0.4607 -0.0005 0.0003 0.0007 37.5700 41.3424 77.6069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5154 41.1324 77.6057 122.5909 151.4580 184.6250 194.5647 206.8391 231.3553 240.1451 263.4752 359.4947 390.2929 420.5271 427.0779 467.5930 472.2398 505.9658 533.4111 573.5560 608.2357 642.7754 716.3055 740.8748 781.7336 782.0718 806.8419 833.4640 849.0727 862.9463 891.0548 916.9987 921.2658 943.2404 961.2184 970.7963 972.3817 974.5876 994.0441 1022.3527 1061.3169 1086.3501 1136.8322 1146.9347 1150.0011 1170.3481 1185.1581 1189.5099 1229.1004 1235.7972 1241.7055 1268.0913 1296.9544 1344.0907 1363.9873 1377.8498 1380.1220 1398.7809 1404.2661 1426.9179 1439.3378 1451.8441 1464.4924 1468.5261 1479.1686 1482.1317 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0.7504 1.0684 1.9124 0.6394 0.7625 0.7802 0.6000 0.8419 0.7249 1.2995 1.1212 0.7766 0.7728 1.5717 1.9907 1.6284 1.5655 1.1071 1.3355 0.8707 1.0530 1.4556 1.5542 1.6249 1.4046 1.7109 1.3454 1.4974 1.6987 1.5413 1.8570 1.4919 3.2615 7.4069 2.9460 2.8491 1.3758 1.3297 1.4273 1.3602 1.3875 5.2350 10.1302 8.6728 10.9488 5.3773 5.3922 5.4218 5.7144 5.8936 6.0747 6.1043 6.1372 6.2010 6.2308 6.2555 6.3123 6.3938 6.4251 6.4884 6.5090 0.5446 0.0166 0.1233 1.0871 5.7297 0.6832 0.2747 1.0151 0.8254 1.0892 0.3968 0.3863 0.7041 5.9701 1.7677 2.3856 0.1076 0.5836 0.7289 10.5675 3.0203 0.9792 14.4029 1.4187 88.5486 6.5395 65.5149 2.4745 4.6860 0.0800 3.8521 3.4045 3.6028 12.0510 0.1410 12.1341 34.4543 6.3579 0.0112 26.0861 95.2272 62.0527 4.6783 6.0502 0.2045 2.2456 4.1900 22.4361 84.4725 38.9562 35.4149 36.3698 0.3625 2.2068 18.9647 19.9709 18.6167 29.2588 23.9224 29.2400 7.8494 43.3974 2.5295 1.3259 5.6505 13.3222 24.8128 26.3944 81.0839 3.9444 4.4984 35.3302 36.7035 29.5954 6.4897 43.2687 21.4934 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