Gaussian 09 GINC-KIMIK2064 CBGUSER 000182772 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:9,10,17,5,6,14,12,15,11,8,13,7,16,4,1,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s8;s8;s11;s12;s13s14;s2s3s13;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3796.inp" -scrdir="/scratch/" chk=000182772.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 000182772 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 17 17 17 7 16 17 16 5 6 7 9 18 19 10 20 21 8 11 12 22 23 24 25 26 27 13 28 14 29 15 16 15 30 31 32 33 34 1.2219 1.3813 1.4532 1.2099 1.4903 1.4842 1.3941 1.5274 1.1192 1.1112 1.5283 1.1138 1.1142 1.5029 1.3979 1.4013 1.0948 1.0986 1.0963 1.0965 1.0973 1.0962 1.4023 1.0946 1.3983 1.0917 1.4046 1.4824 1.3967 1.0899 1.0943 1.0946 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 6 4 4 4 9 9 18 4 4 4 10 10 20 1 1 4 7 7 11 5 5 5 22 22 23 6 6 6 25 25 26 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 2 2 3 2 2 2 32 32 33 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 7 7 9 18 19 18 19 19 10 20 21 20 21 21 4 8 8 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 15 16 16 15 30 30 14 31 31 3 13 13 32 33 34 33 34 34 116.2695 117.2634 119.0019 123.6839 111.454 108.4418 109.0753 109.7423 110.8056 107.1983 111.92 109.6497 108.639 110.0835 110.0967 106.2835 120.6961 122.1789 117.1223 119.7721 119.575 120.5742 112.4004 111.1535 110.7932 107.36 107.7134 107.1864 111.968 111.8341 110.9873 106.9538 107.512 107.3298 119.2408 120.8039 119.9538 119.8475 119.957 120.1936 120.4384 121.4653 118.0952 120.1288 119.9583 119.9116 119.7616 119.5297 120.708 121.272 110.3603 128.3655 109.6678 109.4804 102.4932 110.6761 112.181 112.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 4 4 7 7 12 12 7 7 11 11 8 8 28 28 8 8 29 29 11 11 16 16 11 11 15 15 12 12 30 30 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 3 13 32 33 34 9 18 19 9 18 19 10 20 21 10 20 21 1 8 1 8 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 12 11 12 13 28 13 28 14 29 14 29 15 16 15 16 15 30 15 30 14 31 14 31 2 3 2 3 13 31 13 31 -1.4457 179.0567 59.8192 -61.7924 179.1492 81.9666 -157.1274 -40.6972 -100.5286 20.3775 136.8077 86.6037 -150.9357 -35.1731 -90.7736 31.6869 147.4495 0.5208 179.9418 177.8552 -2.7238 -60.3839 59.9828 179.0501 179.4735 -60.1598 58.9075 61.2816 -178.3517 -59.2844 -57.0248 62.9982 -177.1743 -179.2377 -59.2147 60.6128 63.9111 -176.0658 -56.2383 -90.3676 86.4252 90.2206 -92.9866 177.9165 -1.6396 1.1563 -178.3998 -177.6162 1.8811 -0.8497 178.6477 -0.8252 179.5764 178.7347 -0.8636 0.1991 179.7702 -179.2971 0.274 0.1887 -179.5343 179.8003 0.0774 -5.1396 175.4081 175.253 -4.1994 0.1274 179.8471 -179.4439 0.2758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8368 LenP2D= 27290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.71D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00347 0.00404 0.00507 0.00854 0.00945 0.00973 0.01061 0.01722 0.01798 0.01942 0.02051 0.02080 0.02086 0.02099 0.02108 0.02120 0.02136 0.02620 0.04056 0.04334 0.04967 0.05285 0.05316 0.05400 0.05526 0.05574 0.05700 0.05725 0.09424 0.09654 0.10154 0.10630 0.12894 0.13134 0.15134 0.15387 0.15778 0.15975 0.15998 0.15999 0.16001 0.16005 0.16012 0.16025 0.16085 0.16177 0.16417 0.21482 0.21737 0.22026 0.22614 0.23311 0.23518 0.23625 0.24656 0.24958 0.25030 0.25086 0.25724 0.27911 0.29531 0.29689 0.31493 0.31810 0.32157 0.32382 0.32457 0.33456 0.33835 0.33960 0.34021 0.34099 0.34103 0.34191 0.34217 0.34261 0.34271 0.34305 0.34330 0.34430 0.34563 0.34634 0.34832 0.38062 0.40533 0.41673 0.41830 0.45013 0.45549 0.45768 0.46562 0.48535 0.49880 0.72900 0.97120 RFO step: Lambda=-1.25466917D-07. 1 2 3 0.00155426 0.00000216 0.00000000 0.00000201 0.00000004 0.00000004 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 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 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 2.41406 2.64867 2.79888 2.37308 2.81101 2.80323 2.63291 2.91842 2.08362 2.08849 2.91811 2.08190 2.09639 2.85724 2.67189 2.68326 2.08948 2.08339 2.08887 2.08737 2.08553 2.08898 2.67862 2.06407 2.66729 2.06888 2.67986 2.81789 2.66558 2.06906 2.06907 2.08448 2.08412 2.07685 2.01191 2.03179 2.03532 2.18908 1.97021 1.87728 1.88240 1.90770 1.93216 1.89176 1.99139 1.89859 1.88275 1.92148 1.90408 1.86074 2.11324 2.08002 2.08983 2.15157 2.04732 2.07932 1.95115 1.91825 1.92135 1.90035 1.88134 1.89000 1.94779 1.94686 1.91645 1.88374 1.88027 1.88638 2.10077 2.11092 2.07104 2.10438 2.06773 2.11088 2.09539 2.12689 2.06090 2.09719 2.09233 2.09361 2.08884 2.07257 2.12170 2.13629 1.95691 2.18998 1.92464 1.92452 1.82961 1.90316 1.94079 1.94051 -0.01149 3.13307 1.06921 -1.03350 -3.12355 1.46295 -2.71434 -0.67725 -1.44483 0.66107 2.69815 1.32116 -2.80933 -0.79742 -2.07745 0.07525 2.08716 0.03750 -3.08942 -2.84661 0.30966 -1.02681 1.08555 -3.11729 -3.11526 -1.00290 1.07745 1.08534 -3.08549 -1.00514 -1.01533 1.09336 -3.09906 3.12761 -1.04689 1.04388 1.09140 -3.08309 -0.99233 -2.35443 0.67905 0.77277 -2.47694 3.05374 -0.05489 0.02214 -3.08649 -3.07224 0.04848 -0.03411 3.08662 0.00257 -3.13646 3.11194 -0.02709 0.02122 -3.13115 -3.09898 0.03183 -0.01574 3.13843 3.12339 -0.00562 -0.00894 3.13573 3.13516 -0.00335 0.00389 3.13255 -3.12691 0.00174 0.00004 -0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00007 0.00005 0.00004 0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00007 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00006 0.00008 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00007 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00005 0.00003 0.00005 0.00003 0.00002 0.00004 0.00001 0.00003 0.00002 0.00001 0.00006 0.00002 0.00001 -0.00001 0.00001 0.00006 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00010 0.00000 -0.00004 0.00002 -0.00010 0.00010 -0.00003 0.00005 -0.00005 0.00003 0.00004 -0.00006 0.00002 0.00000 -0.00003 0.00002 0.00004 -0.00005 0.00008 -0.00008 0.00000 0.00001 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00005 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0.00002 0.00003 0.00005 0.00003 0.00001 0.00005 0.00003 0.00003 -0.00002 0.00001 0.00011 0.00000 0.00002 0.00001 0.00002 0.00004 0.00001 0.00001 -0.00004 -0.00005 0.00022 -0.00005 0.00018 -0.00013 0.00011 -0.00006 -0.00005 -0.00011 0.00009 -0.00017 0.00019 -0.00001 0.00001 -0.00009 -0.00016 0.00025 0.00032 -0.00025 -0.00007 -0.00005 0.00002 0.00002 -0.00005 0.00006 0.00001 0.00007 -0.00014 0.00003 -0.00005 0.00002 0.00009 0.00002 0.00015 -0.00016 0.00005 -0.00005 0.00000 0.00000 0.00003 -0.00004 -0.00003 0.00006 -0.00002 0.00003 0.00005 -0.00008 0.00015 -0.00006 -0.00010 0.00008 -0.00003 0.00010 -0.00003 -0.00003 -0.00009 -0.00026 0.00048 -0.00120 -0.00119 -0.00113 0.00056 0.00079 0.00076 -0.00008 0.00015 0.00012 -0.00054 -0.00029 -0.00033 0.00013 0.00037 0.00033 -0.00025 -0.00001 -0.00091 -0.00068 0.00047 0.00039 0.00042 0.00020 0.00011 0.00014 0.00023 0.00014 0.00017 -0.00275 -0.00288 -0.00284 -0.00294 -0.00306 -0.00303 -0.00305 -0.00317 -0.00314 0.00038 0.00034 0.00015 0.00011 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-0.00005 -0.00012 -0.00020 0.00025 -0.00145 -0.00145 -0.00137 0.00064 0.00078 0.00070 -0.00026 -0.00012 -0.00020 -0.00038 -0.00007 -0.00015 0.00057 0.00089 0.00080 -0.00013 -0.00028 -0.00110 -0.00125 0.00035 0.00027 0.00029 0.00021 0.00012 0.00015 0.00028 0.00019 0.00022 -0.00351 -0.00369 -0.00366 -0.00378 -0.00396 -0.00393 -0.00387 -0.00404 -0.00402 0.00022 0.00015 0.00037 0.00030 -0.00004 -0.00019 0.00004 -0.00010 -0.00013 -0.00002 -0.00016 -0.00006 0.00004 0.00026 0.00019 0.00041 0.00020 0.00031 0.00009 0.00020 0.00000 0.00009 -0.00022 -0.00013 -0.00037 0.00010 -0.00014 0.00032 -0.00012 -0.00021 -0.00023 -0.00031 2.41414 2.64866 2.79895 2.37301 2.81090 2.80317 2.63292 2.91834 2.08361 2.08849 2.91808 2.08187 2.09632 2.85741 2.67200 2.68341 2.08954 2.08344 2.08892 2.08745 2.08558 2.08901 2.67872 2.06412 2.66732 2.06885 2.67988 2.81806 2.66561 2.06909 2.06910 2.08452 2.08418 2.07686 2.01190 2.03185 2.03527 2.18927 1.97017 1.87737 1.88237 1.90779 1.93215 1.89167 1.99132 1.89872 1.88251 1.92169 1.90407 1.86071 2.11317 2.07990 2.09003 2.15197 2.04699 2.07925 1.95111 1.91831 1.92135 1.90027 1.88141 1.89000 1.94791 1.94662 1.91653 1.88367 1.88029 1.88647 2.10079 2.11110 2.07084 2.10443 2.06768 2.11089 2.09536 2.12697 2.06085 2.09716 2.09240 2.09358 2.08890 2.07264 2.12158 2.13649 1.95683 2.18987 1.92474 1.92449 1.82975 1.90312 1.94074 1.94039 -0.01169 3.13332 1.06776 -1.03494 -3.12492 1.46359 -2.71356 -0.67655 -1.44509 0.66095 2.69795 1.32078 -2.80940 -0.79757 -2.07687 0.07613 2.08796 0.03737 -3.08970 -2.84771 0.30841 -1.02645 1.08581 -3.11699 -3.11505 -1.00278 1.07760 1.08562 -3.08530 -1.00492 -1.01884 1.08967 -3.10272 3.12383 -1.05084 1.03995 1.08754 -3.08714 -0.99635 -2.35421 0.67920 0.77313 -2.47664 3.05370 -0.05508 0.02218 -3.08659 -3.07236 0.04846 -0.03427 3.08656 0.00261 -3.13620 3.11213 -0.02668 0.02142 -3.13084 -3.09889 0.03203 -0.01574 3.13852 3.12318 -0.00575 -0.00930 3.13583 3.13502 -0.00303 0.00378 3.13234 -3.12714 0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000019 0.008447 0.001554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.788795e-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 R33 R34 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 17 17 17 7 16 17 16 5 6 7 9 18 19 10 20 21 8 11 12 22 23 24 25 26 27 13 28 14 29 15 16 15 30 31 32 33 34 1.2775 1.4016 1.4811 1.2558 1.4875 1.4834 1.3933 1.5444 1.1026 1.1052 1.5442 1.1017 1.1094 1.512 1.4139 1.4199 1.1057 1.1025 1.1054 1.1046 1.1036 1.1054 1.4175 1.0923 1.4115 1.0948 1.4181 1.4912 1.4106 1.0949 1.0949 1.1031 1.1029 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 5 5 6 4 4 4 9 9 18 4 4 4 10 10 20 1 1 4 7 7 11 5 5 5 22 22 23 6 6 6 25 25 26 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 2 2 3 2 2 2 32 32 33 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 7 7 9 18 19 18 19 19 10 20 21 20 21 21 4 8 8 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 15 16 16 15 30 30 14 31 31 3 13 13 32 33 34 33 34 34 115.2741 116.4128 116.6152 125.425 112.8846 107.5605 107.8537 109.3033 110.7048 108.3899 114.0983 108.7811 107.8734 110.0927 109.0958 106.6124 121.0798 119.1766 119.7384 123.2759 117.3029 119.1363 111.7926 109.9077 110.0852 108.8819 107.793 108.2891 111.6003 111.5467 109.8045 107.9304 107.7318 108.0814 120.3651 120.9466 118.6621 120.5723 118.4722 120.9446 120.0569 121.8621 118.0809 120.1604 119.882 119.9548 119.6817 118.7497 121.5645 122.4006 112.1226 125.4766 110.2736 110.2668 104.8289 109.0431 111.1988 111.1832 -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 = 0.0001|-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 = 0.0001|-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 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 17 17 16 16 16 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 4 4 7 7 12 12 7 7 11 11 8 8 28 28 8 8 29 29 11 11 16 16 11 11 15 15 12 12 30 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 3 13 32 33 34 9 18 19 9 18 19 10 20 21 10 20 21 1 8 1 8 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 12 11 12 13 28 13 28 14 29 14 29 15 16 15 16 15 30 15 30 14 31 14 31 2 3 2 3 13 31 13 -0.6585 179.5116 61.2611 -59.215 -178.966 83.8208 -155.5202 -38.8037 -82.7827 37.8763 154.5927 75.697 -160.9628 -45.6887 -119.0288 4.3113 119.5854 2.1487 -177.0105 -163.0989 17.7419 -58.8318 62.1972 -178.6074 -178.4911 -57.4621 61.7333 62.1855 -176.7856 -57.5902 -58.174 62.6449 -177.5631 179.199 -59.9821 59.81 62.5328 -176.6483 -56.8562 -134.899 38.9067 44.2762 -141.918 174.9664 -3.1448 1.2684 -176.8428 -176.0262 2.778 -1.9541 176.8501 0.1473 -179.7062 178.3012 -1.5523 1.2159 -179.4017 -177.5585 1.8239 -0.9016 179.8189 178.9573 -0.3221 -0.5121 179.6642 179.6317 -0.192 0.2232 179.4817 -179.1588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,5,6,14,12,15,11,8,13,7,16,4,1,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s8;s8;s11;s12;s13s14;s2s3s13;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.623441 0.000000 6.811644 2.259875 0.000000 2.275080 5.598935 6.880459 0.000000 2.752140 6.793885 8.259912 1.490349 0.000000 3.646193 5.476340 6.623793 1.484239 2.539821 0.000000 1.221934 5.018764 6.157249 1.394132 2.485857 2.538070 0.000000 2.389115 4.095940 4.836745 2.472388 3.850435 2.904920 1.502897 0.000000 3.576792 8.079939 9.331677 2.493814 1.527362 3.268654 3.400895 4.675607 0.000000 4.419135 4.817242 6.266609 2.496490 3.322147 1.528344 3.376093 3.576332 4.387066 0.000000 3.266208 2.699136 3.658741 3.323757 4.672484 3.498505 2.509860 1.397938 5.746681 3.581356 0.000000 3.239360 4.955320 5.100361 3.345452 4.687070 3.581275 2.510237 1.401314 5.137643 4.523289 2.431206 0.000000 4.527101 2.351703 2.426532 4.586260 5.999853 4.507404 3.793935 2.415774 6.979770 4.518683 1.402328 2.795893 0.000000 4.507020 4.773313 4.304485 4.604389 6.012064 4.576681 3.795707 2.422699 6.490022 5.299041 2.808392 1.398332 2.423136 0.000000 5.034771 3.646749 2.910511 5.113826 6.572721 4.971284 4.299037 2.796858 7.301761 5.299886 2.436238 2.422177 1.404617 1.396746 0.000000 5.693875 1.381306 1.209921 5.735663 7.085635 5.557983 5.026446 3.787525 8.203692 5.201809 2.516824 4.277812 1.482438 3.764285 2.476247 0.000000 6.955676 1.453194 2.666315 6.932432 8.048053 6.754640 6.409998 5.546123 9.394154 5.901543 4.148950 6.390142 3.701928 6.106746 4.874289 2.407616 0.000000 2.324709 6.846973 8.407092 2.128136 1.119169 3.438192 2.557122 4.043261 2.177198 4.054467 4.794461 4.979846 6.177325 6.321376 6.832913 7.214746 8.063859 0.000000 3.664829 6.924759 8.555302 2.130340 1.111200 2.675955 3.294654 4.529741 2.184785 3.012469 5.124205 5.475218 6.438932 6.722030 7.139570 7.374874 8.069755 1.795196 0.000000 3.901969 5.245610 6.031095 2.134343 3.426936 1.113832 2.702313 2.518004 3.959753 2.178433 3.164871 2.847265 3.913113 3.669020 4.132285 5.062385 6.575151 4.250080 3.742599 0.000000 4.359974 6.551667 7.647460 2.121673 2.636073 1.114201 3.369830 3.884938 2.917620 2.178880 4.593942 4.355777 5.554901 5.364978 5.894543 6.617227 7.797678 3.712995 2.630507 1.782698 0.000000 4.324203 8.302197 9.438735 2.785554 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-37.9673 43.9408 6.3448 -893.9854 -894.3014 -309.3189 -34.6352 0.1788 13.3025 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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,5,6,14,12,15,11,8,13,7,16,4,1,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s8;s8;s11;s12;s13s14;s2s3s13;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.208309 0.000000 7.174723 2.329758 0.000000 2.326108 5.268957 6.744701 0.000000 2.729730 6.567856 8.171430 1.487522 0.000000 3.697582 4.816257 6.380657 1.483405 2.525146 0.000000 1.277466 5.163843 6.264928 1.393276 2.451716 2.556890 0.000000 2.408582 4.182750 4.898259 2.513416 3.856651 3.029936 1.511988 0.000000 3.256796 7.781442 9.194620 2.526756 1.544364 3.306630 3.238379 4.617898 0.000000 4.769240 4.412279 6.375079 2.540791 3.246230 1.544199 3.655733 4.013971 4.324535 0.000000 3.601922 2.768878 3.710489 3.112363 4.535037 3.168327 2.575099 1.413902 5.542847 3.657793 0.000000 2.899647 5.034870 5.125784 3.688663 4.903492 4.215077 2.504362 1.419922 5.358276 5.346654 2.443416 0.000000 4.770501 2.400471 2.444199 4.499325 5.940450 4.396186 3.864645 2.456533 6.877945 4.791733 1.417463 2.821970 0.000000 4.264301 4.846081 4.305739 4.910848 6.221541 5.194515 3.815266 2.459097 6.722931 6.173088 2.826620 1.411467 2.445776 0.000000 5.039865 3.703769 2.896546 5.242412 6.662738 5.273083 4.350399 2.842492 7.385953 5.945465 2.456390 2.445922 1.418120 1.410562 0.000000 6.080301 1.401615 1.255778 5.527473 6.938282 5.196438 5.116219 3.834692 8.004590 5.188185 2.542493 4.312531 1.491162 3.794835 2.495082 0.000000 7.641886 1.481105 2.721241 6.602601 7.828767 6.036554 6.602219 5.663477 9.089128 5.373368 4.249708 6.487040 3.760172 6.181842 4.926748 2.435331 0.000000 2.410987 6.817560 8.391214 2.101943 1.102604 3.400436 2.562121 4.025458 2.174074 3.986306 4.751688 5.011919 6.146633 6.347517 6.832983 7.165239 8.081053 0.000000 3.754634 6.636831 8.461051 2.107652 1.105182 2.621973 3.321238 4.583858 2.193940 2.834500 4.995056 5.764242 6.397388 7.009658 7.284019 7.211095 7.765180 1.790542 0.000000 3.888460 4.274299 5.556896 2.113417 3.426217 1.101694 2.648569 2.554811 4.076902 2.183383 2.569182 3.596088 3.598424 4.383160 4.387495 4.440781 5.548835 4.205125 3.686397 0.000000 4.222711 5.813055 7.296864 2.107444 2.665068 1.109364 3.242241 3.858057 2.952501 2.176259 4.171453 4.862178 5.333894 5.880823 6.085328 6.157608 6.983522 3.717515 2.685915 1.772922 0.000000 3.975951 7.826411 9.210618 2.809533 2.208061 3.085361 3.684073 4.862355 1.105704 4.158179 5.700244 5.581555 6.971261 6.865453 7.477149 8.049592 9.098633 3.106821 2.575680 3.796736 2.391181 0.000000 2.747643 7.972266 9.153334 2.805097 2.181752 3.780503 3.027211 4.358085 1.102482 5.002771 5.493911 4.836127 6.753174 6.222807 7.062584 8.011988 9.357150 2.492962 3.101876 4.326806 3.537066 1.796396 0.000000 4.038465 8.698423 10.205991 3.473136 2.186192 4.244696 4.197906 5.638088 1.105384 5.053157 6.540012 6.380613 7.902493 7.764360 8.439321 8.997726 9.964827 2.524770 2.520703 5.103475 3.838963 1.786456 1.789470 0.000000 5.020489 5.290028 7.356388 2.820887 2.993717 2.204656 4.089129 4.752180 4.105154 1.104590 4.534077 6.108135 5.750765 7.053885 6.906949 6.152436 6.166986 3.687284 2.245876 3.110613 2.552260 4.024560 4.949798 4.621205 0.000000 4.777316 3.509419 5.615745 2.852880 3.722112 2.203246 3.664598 3.786612 5.003053 1.103618 3.127695 5.169708 4.185466 5.868032 5.466678 4.417280 4.451495 4.220523 3.411591 2.545796 3.106212 5.007208 5.570146 5.745446 1.785688 0.000000 5.729780 4.558247 6.460902 3.478826 4.193134 2.182493 4.559290 4.724303 5.074280 1.105443 4.234416 5.968225 5.161130 6.651681 6.309038 5.372033 5.336864 5.023288 3.725982 2.519350 2.488864 4.698158 5.777639 5.795694 1.784909 1.788090 0.000000 3.919304 2.389094 4.000640 2.931048 4.253613 2.831091 2.824831 2.186431 5.457604 2.881426 1.092260 3.442153 2.165048 3.918214 3.436283 2.746003 3.789036 4.495142 4.489610 2.495437 3.922394 5.617585 5.614411 6.379596 3.711837 2.153264 3.504297 0.000000 2.637968 6.097316 6.202219 3.902777 4.880403 4.632467 2.663381 2.167249 5.070089 5.917459 3.426831 1.094805 3.916067 2.186327 3.443332 5.406500 7.559337 4.924627 5.861890 4.157335 5.111931 5.356165 4.357311 6.036373 6.568162 5.872827 6.590084 4.338408 0.000000 4.944213 5.825113 4.972172 5.828852 7.070114 6.151461 4.678572 3.448890 7.419872 7.210033 3.921493 2.175071 3.439192 1.094898 2.175040 4.668736 7.096244 7.168487 7.922109 5.329425 6.748133 7.554626 6.802635 8.444290 8.084287 6.948356 7.665194 5.013013 2.520119 0.000000 6.108409 4.046156 2.558975 6.316442 7.747840 6.260561 5.445047 3.937142 8.466280 6.847520 3.439403 3.447909 2.168766 2.192123 1.094907 2.670472 5.030323 7.919142 8.343353 5.327448 7.056287 8.523616 8.133874 9.525707 7.841926 6.323437 7.116062 4.324689 4.363960 2.530451 0.000000 8.277241 2.131338 2.712776 7.136873 8.419761 6.397326 7.172405 6.148776 9.581646 5.785573 4.758244 6.870139 4.114020 6.443597 5.138328 2.734239 1.103058 8.779874 8.354017 5.796099 7.249568 9.475935 9.848562 10.497105 6.654322 4.997611 5.559473 4.411649 7.953539 7.292849 5.102693 0.000000 8.065148 2.131110 2.693124 7.287143 8.502567 6.884643 7.132576 6.134672 9.802583 6.279900 4.746210 6.845602 4.099418 6.421033 5.121423 2.719143 1.102869 8.638224 8.496416 6.395310 7.881363 9.898554 10.004919 10.670154 7.032641 5.295033 6.345357 4.391794 7.917582 7.266612 5.086420 1.796360 0.000000 7.793580 2.057842 3.788485 6.552549 7.643508 5.946540 6.744595 6.021413 8.968616 5.030567 4.640544 7.018778 4.457829 6.902889 5.744229 3.316804 1.099019 7.900283 7.433220 5.639368 6.870172 8.983991 9.354148 9.766965 5.686231 4.088242 4.967391 3.942813 8.052524 7.880117 5.977791 1.816951 1.816627 0.000000 0.7276977 0.2721824 0.2105052 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= 200 200 200 200 201 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8390 LenP2D= 27208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.81D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.630567355354 -784.517644481894 0.112922873460 -784.842531804119 -0.324887322225 -784.840120325005 0.002411479115 -784.946898423562 -0.106778098558 -785.003312023798 -0.056413600236 -785.004071790717 -0.000759766919 -785.004503305879 -0.000431515162 -785.004555382410 -0.000052076531 -785.004558676955 -0.000003294545 -785.004609430570 -0.000050753615 -785.004609030926 0.000000399644 -785.004609942484 -0.000000911558 -785.004610050767 -0.000000108282 -785.004610120452 -0.000000069685 -785.004610122036 -0.000000001585 -785.004610122241 -0.000000000205 -785.004610122276 -0.000000000035 -785.004610122264 0.000000000012 -785.004610122 19 7.819452297867e+02 -4.231886333171e+03 1.464906428306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.33793469e-01 8.70273647e-01 1.26471525e+00 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 8 8 8 7 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 0.015463956 -0.017170353 -0.069433057 0.017217783 0.006703807 -0.005105477 -0.061175434 -0.027472741 0.019570930 0.001887558 0.003927214 0.007273758 -0.006547066 0.003358636 -0.008654779 0.001626215 -0.007282964 0.001658373 -0.004276926 0.016770774 0.055256128 0.009084511 0.005465346 -0.001614443 0.004100627 -0.004566061 -0.001713062 -0.003199576 0.005144285 0.001751126 0.001267264 0.007257345 -0.003045827 0.006127034 -0.006157950 0.001118963 -0.008907571 0.000042574 0.000151391 -0.001301361 -0.010252933 0.003939544 -0.009189641 -0.004664434 0.004139219 0.050341901 0.016575505 -0.013554251 0.002725083 0.004975242 -0.002262763 -0.002299975 -0.001520279 0.010002985 -0.001431099 -0.002568049 0.000653105 0.003325547 0.004200320 -0.003369126 -0.003044577 -0.000377819 -0.003674088 0.000078639 0.000929128 0.007282424 -0.001928999 -0.002841599 -0.002359309 0.005177551 0.003258180 -0.001846824 0.004740165 0.003421687 -0.002053778 -0.003433711 -0.002234449 -0.001955224 -0.000801017 0.001172548 0.006522360 -0.000895733 -0.001283889 0.000596781 0.002443627 -0.001160044 0.000156493 -0.000093197 -0.003252002 0.001488693 -0.001080964 0.001032013 -0.000166762 -0.005332003 0.002580499 0.003124118 -0.006094953 0.000687160 -0.002651796 -0.004573657 0.005303302 -0.001225823 0.069433057 0.013455119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.018519841983 -785.018530555345 -0.000010713362 -785.018529512812 0.000001042533 -785.018530648643 -0.000001135831 -785.018530674596 -0.000000025954 -785.018530676897 -0.000000002301 -785.018530677163 -0.000000000266 -785.018530677165 -0.000000000002 -785.018530677186 -0.000000000021 -785.018530677 9 7.811780003814e+02 -4.209650155615e+03 1.454263603269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13252 0.85919 0.97011 0.87462 1.20187 1.12925 1.04299 0.36868 0.37592 0.32616 1.13240 0.85929 0.95005 0.89569 1.16020 0.99480 1.26013 0.38162 0.18211 0.47640 1.13253 0.85915 0.97555 0.85881 1.07359 1.28092 1.02006 0.22924 0.43987 0.38090 1.15924 0.83105 0.82253 0.70506 0.99640 1.03757 1.02869 0.17152 0.19130 0.19400 1.17432 0.81427 0.73551 0.62096 0.76716 0.91956 0.94435 0.03923 0.14224 0.17288 1.17432 0.81428 0.73307 0.64431 0.93742 0.88243 0.81349 0.17577 0.09227 0.10618 1.17451 0.81395 0.78533 0.28281 0.88587 0.81282 0.79599 0.09732 0.10255 0.12435 1.17436 0.81388 0.75400 0.44362 0.89960 0.92285 0.78179 -0.10946 -0.18906 0.22755 1.17424 0.81439 0.72585 0.67950 0.88389 0.92278 0.90175 0.16055 0.22226 0.18837 1.17425 0.81438 0.72659 0.67941 0.91819 0.86540 0.92429 0.20871 0.12195 0.22052 1.17437 0.81381 0.75058 0.59785 0.91068 0.95930 0.74345 0.03814 0.21411 0.22507 1.17443 0.81397 0.75788 0.57292 0.94251 0.92515 0.72811 0.13004 0.11640 0.20831 1.17433 0.81390 0.75309 0.45244 0.89942 0.91306 0.80273 -0.14398 -0.13308 0.22752 1.17440 0.81413 0.75507 0.52680 0.91034 0.94357 0.75704 -0.05312 0.14317 0.24238 1.17441 0.81400 0.75601 0.57515 0.95650 0.91203 0.73195 0.15710 0.06067 0.21542 1.17462 0.81380 0.80268 0.26579 0.90093 0.81289 0.73362 0.08254 0.08253 0.17680 1.17437 0.81432 0.75179 0.67100 0.81681 0.83130 0.97989 0.11270 0.14228 0.20500 0.50968 0.23516 0.51705 0.28423 0.51463 0.23445 0.51460 0.26136 0.51127 0.28566 0.50802 0.23061 0.50902 0.27284 0.51107 0.27384 0.51135 0.25918 0.50861 0.27071 0.51334 0.20689 0.51131 0.21786 0.51480 0.24822 0.51011 0.21609 0.50977 0.24759 0.50950 0.24505 0.51316 0.25592 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 O O O N 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 -0.281316 -0.292683 -0.250637 -0.137356 -0.330478 -0.373517 0.124489 0.280870 -0.673587 -0.653695 -0.427358 -0.369716 0.240572 -0.213795 -0.353227 0.153807 -0.499451 0.255158 0.198722 0.250927 0.224037 0.203075 0.261373 0.218145 0.215097 0.229465 0.220685 0.279773 0.270831 0.236977 0.273800 0.242647 0.245450 0.230917 0.00000 2.78622237e-01 1.35175462e+00 1.03291042e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7082 3.4358 2.6254 4.3817 -105.6983 -87.8975 -104.8979 1.1476 7.8957 -2.9421 -6.2004 11.6004 -5.4000 1.1476 7.8957 -2.9421 23.9148 -9.3485 -15.7322 -46.4261 62.1876 -1.5196 -19.4799 14.0116 1.3352 -6.9165 -4821.6383 -1562.4972 -344.4524 -88.2703 66.9599 -37.4749 -119.6112 23.6738 -105.0176 -944.2432 -848.6828 -370.2373 -66.9747 11.5170 8.4025 0 -785.0185307 4.534E-9 2.623E-5 -4.6098186,8.6245939,-4.0147753,0.8531776,5.8702701,-2.1874129 C01 [X(C13H17N1O3)] 0.2786222 1.3517546 1.0329104 @ 0.000028739 -0.000014124 -0.000031814 0.000042792 -0.000030957 -0.000003771 0.000043040 -0.000022319 0.000027366 0.000001866 0.000015021 0.000076470 -0.000008030 -0.000046838 -0.000001534 -0.000038521 0.000040902 -0.000019492 0.000050940 -0.000016972 0.000002567 -0.000013552 0.000048320 0.000012748 -0.000013358 0.000012265 -0.000020877 0.000013428 -0.000031844 0.000015633 -0.000015896 -0.000019596 -0.000009752 0.000024727 -0.000027921 -0.000011112 0.000045416 -0.000010199 0.000030198 -0.000016246 -0.000031224 -0.000003921 -0.000006885 0.000016114 0.000007275 -0.000133931 0.000063990 -0.000070676 0.000028153 -0.000010671 0.000014753 0.000001830 0.000020582 0.000000560 -0.000000683 0.000001106 -0.000001294 0.000027156 0.000003898 0.000015492 0.000008786 -0.000000898 -0.000025562 -0.000013356 0.000003779 0.000025994 -0.000000971 -0.000010986 0.000005568 0.000011024 0.000006761 -0.000003728 0.000017679 0.000020682 -0.000001327 -0.000001275 -0.000000285 -0.000023649 -0.000014178 0.000000395 0.000008849 -0.000017144 0.000015701 -0.000000258 -0.000000874 0.000003472 -0.000003710 -0.000005458 -0.000006893 0.000013812 -0.000001194 -0.000014406 -0.000002926 -0.000017880 0.000005932 0.000005067 -0.000011466 0.000003082 -0.000023601 -0.000014679 0.000014132 -0.000003346 218.1439999999999 AuxInfo=1/0/N:9,10,17,5,6,14,12,15,11,8,13,7,16,4,1,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s8;s8;s11;s12;s13s14;s2s3s13;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000182772 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:9,10,17,5,6,14,12,15,11,8,13,7,16,4,1,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s8;s8;s11;s12;s13s14;s2s3s13;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4689.inp" -scrdir="/scratch/" chk=000182772-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 000182772 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000170 0.000047 0.028521 0.008115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.186592e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.1899759218 204 476 204 63 63 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 34 34 34 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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,5,6,14,12,15,11,8,13,7,16,4,1,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s8;s8;s11;s12;s13s14;s2s3s13;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.208309 0.000000 7.174723 2.329759 0.000000 2.326108 5.268956 6.744701 0.000000 2.729730 6.567856 8.171431 1.487523 0.000000 3.697582 4.816257 6.380658 1.483405 2.525146 0.000000 1.277466 5.163843 6.264928 1.393276 2.451716 2.556890 0.000000 2.408581 4.182750 4.898259 2.513416 3.856651 3.029936 1.511988 0.000000 3.256796 7.781442 9.194621 2.526757 1.544364 3.306630 3.238378 4.617898 0.000000 4.769239 4.412279 6.375080 2.540791 3.246230 1.544199 3.655734 4.013971 4.324535 0.000000 3.601922 2.768878 3.710489 3.112363 4.535038 3.168328 2.575099 1.413902 5.542847 3.657794 0.000000 2.899647 5.034870 5.125785 3.688663 4.903493 4.215077 2.504363 1.419922 5.358275 5.346655 2.443416 0.000000 4.770501 2.400471 2.444199 4.499325 5.940450 4.396186 3.864646 2.456533 6.877945 4.791734 1.417462 2.821971 0.000000 4.264301 4.846082 4.305740 4.910848 6.221541 5.194516 3.815267 2.459098 6.722931 6.173089 2.826619 1.411467 2.445777 0.000000 5.039865 3.703770 2.896546 5.242411 6.662738 5.273083 4.350399 2.842492 7.385953 5.945465 2.456389 2.445922 1.418120 1.410563 0.000000 6.080301 1.401615 1.255779 5.527472 6.938282 5.196438 5.116219 3.834691 8.004590 5.188185 2.542493 4.312532 1.491162 3.794835 2.495083 0.000000 7.641886 1.481105 2.721241 6.602600 7.828767 6.036554 6.602220 5.663477 9.089128 5.373368 4.249708 6.487041 3.760172 6.181843 4.926748 2.435331 0.000000 2.410987 6.817560 8.391214 2.101943 1.102605 3.400436 2.562120 4.025458 2.174074 3.986305 4.751688 5.011919 6.146633 6.347517 6.832982 7.165238 8.081053 0.000000 3.754634 6.636830 8.461051 2.107652 1.105181 2.621972 3.321238 4.583858 2.193941 2.834499 4.995056 5.764242 6.397388 7.009657 7.284018 7.211095 7.765179 1.790543 0.000000 3.888460 4.274299 5.556897 2.113417 3.426217 1.101694 2.648570 2.554812 4.076902 2.183384 2.569183 3.596089 3.598425 4.383161 4.387496 4.440781 5.548835 4.205125 3.686396 0.000000 4.222712 5.813054 7.296864 2.107444 2.665068 1.109364 3.242241 3.858057 2.952502 2.176259 4.171453 4.862179 5.333894 5.880823 6.085328 6.157607 6.983522 3.717515 2.685915 1.772921 0.000000 3.975952 7.826411 9.210619 2.809534 2.208061 3.085362 3.684073 4.862355 1.105704 4.158179 5.700244 5.581555 6.971262 6.865453 7.477149 8.049592 9.098633 3.106821 2.575679 3.796736 2.391182 0.000000 2.747642 7.972265 9.153334 2.805097 2.181752 3.780503 3.027210 4.358084 1.102481 5.002771 5.493911 4.836126 6.753174 6.222807 7.062583 8.011988 9.357150 2.492961 3.101875 4.326805 3.537067 1.796397 0.000000 4.038465 8.698423 10.205992 3.473137 2.186192 4.244696 4.197906 5.638088 1.105384 5.053157 6.540012 6.380613 7.902494 7.764360 8.439320 8.997726 9.964827 2.524770 2.520703 5.103475 3.838963 1.786456 1.789470 0.000000 5.020489 5.290027 7.356388 2.820887 2.993717 2.204656 4.089129 4.752180 4.105155 1.104589 4.534078 6.108135 5.750765 7.053886 6.906949 6.152435 6.166986 3.687284 2.245876 3.110613 2.552260 4.024560 4.949798 4.621205 0.000000 4.777316 3.509419 5.615745 2.852880 3.722112 2.203246 3.664598 3.786611 5.003053 1.103618 3.127695 5.169709 4.185466 5.868033 5.466678 4.417279 4.451495 4.220523 3.411591 2.545797 3.106212 5.007208 5.570146 5.745447 1.785689 0.000000 5.729780 4.558246 6.460902 3.478826 4.193134 2.182492 4.559290 4.724302 5.074280 1.105443 4.234415 5.968225 5.161130 6.651681 6.309037 5.372032 5.336863 5.023288 3.725981 2.519349 2.488863 4.698158 5.777638 5.795694 1.784909 1.788090 0.000000 3.919304 2.389093 4.000640 2.931048 4.253614 2.831091 2.824832 2.186431 5.457604 2.881427 1.092260 3.442153 2.165048 3.918215 3.436283 2.746003 3.789036 4.495142 4.489609 2.495438 3.922394 5.617585 5.614410 6.379596 3.711837 2.153264 3.504296 0.000000 2.637969 6.097316 6.202219 3.902776 4.880404 4.632468 2.663382 2.167249 5.070089 5.917459 3.426830 1.094804 3.916067 2.186327 3.443331 5.406500 7.559337 4.924627 5.861890 4.157335 5.111931 5.356166 4.357311 6.036374 6.568162 5.872827 6.590083 4.338408 0.000000 4.944213 5.825114 4.972173 5.828851 7.070114 6.151462 4.678572 3.448890 7.419871 7.210033 3.921493 2.175071 3.439192 1.094898 2.175040 4.668737 7.096244 7.168486 7.922109 5.329426 6.748133 7.554626 6.802635 8.444291 8.084287 6.948356 7.665194 5.013013 2.520119 0.000000 6.108409 4.046157 2.558976 6.316441 7.747841 6.260561 5.445047 3.937142 8.466279 6.847521 3.439402 3.447909 2.168766 2.192123 1.094907 2.670473 5.030324 7.919141 8.343353 5.327448 7.056287 8.523617 8.133873 9.525707 7.841926 6.323437 7.116062 4.324689 4.363959 2.530450 0.000000 8.277241 2.131339 2.712775 7.136873 8.419761 6.397326 7.172406 6.148776 9.581646 5.785574 4.758244 6.870140 4.114020 6.443597 5.138328 2.734239 1.103058 8.779875 8.354017 5.796099 7.249568 9.475935 9.848562 10.497106 6.654323 4.997611 5.559473 4.411649 7.953538 7.292850 5.102694 0.000000 8.065147 2.131110 2.693124 7.287143 8.502568 6.884643 7.132576 6.134672 9.802583 6.279900 4.746210 6.845602 4.099417 6.421033 5.121423 2.719142 1.102870 8.638224 8.496415 6.395310 7.881363 9.898554 10.004918 10.670154 7.032641 5.295033 6.345356 4.391793 7.917582 7.266612 5.086420 1.796361 0.000000 7.793579 2.057841 3.788485 6.552549 7.643508 5.946540 6.744595 6.021412 8.968616 5.030567 4.640544 7.018778 4.457829 6.902889 5.744229 3.316804 1.099019 7.900283 7.433220 5.639368 6.870172 8.983991 9.354147 9.766965 5.686231 4.088242 4.967390 3.942812 8.052524 7.880117 5.977791 1.816952 1.816627 0.000000 C13H17NO3 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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,5,6,14,12,15,11,8,13,7,16,4,1,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s8;s8;s11;s12;s13s14;s2s3s13;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7276976 0.2721824 0.2105052 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= 9316 NPrTT= 47379 LenC2= 8390 LenP2D= 27208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.81D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.646090751404 -784.400384208023 0.245706543381 -784.823251001442 -0.422866793419 -784.932053612146 -0.108802610704 -785.006306476391 -0.074252864245 -785.017097246908 -0.010790770517 -785.018167893653 -0.001070646745 -785.018480912444 -0.000313018791 -785.018522604561 -0.000041692116 -785.018525309395 -0.000002704834 -785.018529249305 -0.000003939910 -785.018528960575 0.000000288730 -785.018529479198 -0.000000518623 -785.018529488604 -0.000000009406 -785.018529537516 -0.000000048912 -785.018529539493 -0.000000001977 -785.018529539554 -0.000000000061 -785.018529539527 0.000000000027 -785.018529540 18 7.811780937391e+02 -4.209650402079e+03 1.454263802879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941996. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 3.68D+02 9.88D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 1.88D+02 3.96D+00. 102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 7.29D-01 6.84D-02. 102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 2.14D-04 1.45D-03. 63 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 2.02D-08 1.95D-05. 5 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 3.03D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 9.17D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 478 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.392 -2.198 178.541 7.232 4.698 96.861 359.718 -6.781 337.464 31.342 5.876 167.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2085S 2017-10-16T18:34:13.000+02:00 -18.81267 -18.76330 -18.72759 -14.03286 -10.03337 -9.99743 -9.95540 -9.94417 -9.93514 -9.93137 -9.93053 -9.92464 -9.92296 -9.92198 -9.92033 -9.89977 -9.88700 -1.01149 -0.94137 -0.93325 -0.85203 -0.79710 -0.71661 -0.70576 -0.69886 -0.67303 -0.65976 -0.59444 -0.58667 -0.58185 -0.56060 -0.52279 -0.49177 -0.47952 -0.44707 -0.44532 -0.44074 -0.42825 -0.42302 -0.40469 -0.39574 -0.39552 -0.39148 -0.38214 -0.37770 -0.37000 -0.35885 -0.34937 -0.34077 -0.33875 -0.33347 -0.32392 -0.31967 -0.31378 -0.31332 -0.30705 -0.30090 -0.26261 -0.24309 -0.24163 -0.23380 -0.20756 -0.19566 -0.09214 -0.06821 -0.01755 0.01217 0.03501 0.07570 0.08026 0.08861 0.09172 0.09756 0.09926 0.10502 0.11346 0.12335 0.13231 0.13782 0.14553 0.14761 0.15099 0.15444 0.16166 0.16746 0.16972 0.18092 0.18236 0.18963 0.19618 0.20475 0.20671 0.21203 0.21883 0.22628 0.22928 0.24406 0.24932 0.25590 0.25868 0.26540 0.27053 0.27164 0.27838 0.28782 0.30158 0.30920 0.31659 0.31912 0.32887 0.33258 0.34153 0.34707 0.35854 0.36530 0.36708 0.37561 0.39238 0.39306 0.40182 0.41049 0.41226 0.42266 0.42839 0.43415 0.44304 0.45902 0.46864 0.47912 0.48726 0.50981 0.52181 0.53192 0.54791 0.56364 0.58497 0.61479 0.61832 0.63935 0.67236 0.67867 0.69454 0.69831 0.70968 0.73151 0.75532 0.78501 0.80331 0.82228 0.82657 0.85235 0.86391 0.87486 0.88855 0.89609 0.91303 0.94199 0.94909 0.96316 0.96737 0.97862 0.99619 1.02880 1.03855 1.04828 1.05540 1.07417 1.08360 1.09035 1.10915 1.11764 1.12206 1.15726 1.16406 1.17750 1.18935 1.20768 1.21761 1.24878 1.26958 1.39806 1.41743 1.47340 1.50951 1.66109 1.71376 1.73815 22.27356 22.48395 22.49827 22.50194 22.52068 22.53611 22.59762 22.60146 22.61704 22.64222 22.67243 22.71204 22.78051 31.50868 41.50397 41.55068 41.57505 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 O O O N 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 -0.281281 -0.292650 -0.250604 -0.137219 -0.330499 -0.373612 0.124328 0.280839 -0.673464 -0.653708 -0.427351 -0.369601 0.240540 -0.213778 -0.353188 0.153721 -0.499438 0.255168 0.198718 0.250941 0.224098 0.203022 0.261338 0.218112 0.215111 0.229488 0.220700 0.279730 0.270774 0.236983 0.273778 0.242640 0.245462 0.230903 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 O O O N C C C C C C C C C C C C C -0.281281 -0.292650 -0.250604 -0.137219 0.123388 0.101426 0.124328 0.280839 0.009008 0.011591 -0.147621 -0.098827 0.240540 0.023204 -0.079410 0.153721 0.219566 0.00000 -2.51674751e-01 -1.49033960e+00 8.29284847e-01 2.08391873e+02 -2.19759731e+00 1.78541370e+02 7.23185098e+00 4.69848760e+00 9.68609727e+01 -8.7359 -1.2469 -0.0007 -0.0005 -0.0004 1.8519 28.3375 43.1417 51.0929 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2938 43.0803 51.0842 71.6746 82.1972 94.9798 111.8469 124.4481 133.1364 156.4613 197.0764 203.8903 207.7121 212.6044 291.3160 306.1766 307.6285 322.6647 349.9251 382.9985 418.2117 442.9794 457.6837 496.1713 556.4273 618.8536 651.9888 674.5096 709.2119 713.1664 741.5081 767.5889 780.7476 800.5040 834.3124 873.4407 930.2638 941.6730 949.6032 958.2129 990.6761 1005.5931 1008.1017 1061.4655 1068.7175 1075.3409 1082.6891 1101.6670 1110.8601 1114.9211 1148.0028 1177.7780 1183.5682 1206.5352 1239.5257 1285.6679 1297.6390 1302.1499 1345.0414 1356.3591 1382.0768 1388.3955 1395.0040 1406.6967 1417.3330 1428.0484 1451.6514 1452.8780 1464.0386 1466.2863 1469.7573 1472.6729 1475.7295 1483.9246 1488.9183 1548.2969 1591.3344 1604.4497 1627.6777 2976.7078 2985.9835 2989.4288 3004.6651 3015.9403 3069.9152 3070.3012 3086.7441 3087.2673 3096.3976 3106.4161 3106.9690 3141.7725 3147.8193 3159.0613 3171.3209 3183.8684 3.8555 4.0446 4.6262 4.1459 2.7089 1.2960 3.0467 2.8389 4.3239 1.5728 1.2827 3.6206 3.7535 1.5698 3.4075 3.8171 3.8639 3.3494 3.7795 3.6848 3.0029 4.4986 4.5796 4.2911 4.1489 4.3593 6.3448 5.4231 5.1731 2.0979 7.0869 1.3894 1.2686 2.9141 1.6312 3.0066 3.1140 2.4240 1.6814 1.4059 6.0255 1.4052 2.6576 3.5915 2.2402 1.9112 1.8260 1.7574 1.6960 1.2638 1.4838 1.1636 1.9885 2.8034 2.2384 1.7597 1.3157 1.4491 1.2436 1.3115 1.2200 9.1292 1.2161 2.6294 1.9263 1.5025 1.0507 1.1529 1.0521 1.0586 1.5632 1.1021 1.4051 1.0641 1.0698 5.8574 6.5100 6.6255 9.5085 1.0686 1.0363 1.0362 1.0295 1.0618 1.0995 1.0945 1.0975 1.0994 1.1004 1.1045 1.1019 1.0870 1.1048 1.0923 1.0990 1.0914 0.0018 0.0044 0.0071 0.0125 0.0108 0.0069 0.0225 0.0259 0.0452 0.0227 0.0294 0.0887 0.0954 0.0418 0.1704 0.2108 0.2154 0.2055 0.2727 0.3185 0.3094 0.5201 0.5652 0.6224 0.7568 0.9837 1.5891 1.4537 1.5330 0.6287 2.2958 0.4823 0.4556 1.1002 0.6690 1.3514 1.5877 1.2665 0.8933 0.7605 3.4842 0.8372 1.5913 2.3842 1.5075 1.3021 1.2611 1.2566 1.2331 0.9256 1.1522 0.9510 1.6412 2.4044 2.0263 1.7137 1.3053 1.4477 1.3256 1.4216 1.3730 10.3684 1.3943 3.0656 2.2800 1.8053 1.3045 1.4339 1.3286 1.3410 1.9896 1.4082 1.8029 1.3806 1.3973 8.2731 9.7130 10.0489 14.8422 5.5785 5.4440 5.4561 5.4761 5.6901 6.1052 6.0787 6.1610 6.1736 6.2158 6.2795 6.2672 6.3215 6.4501 6.4226 6.5120 6.5186 0.6874 0.0812 1.7227 3.2853 0.7239 1.3614 1.0646 0.1216 4.6090 1.8519 0.1708 3.1993 2.9483 3.0561 10.2420 6.5415 0.9886 2.8244 1.4504 10.1868 2.1144 3.3675 4.3418 8.8852 2.8486 5.9222 5.6158 7.3623 9.5041 65.5130 2.6962 6.6206 12.7286 9.4610 25.1237 17.3953 3.8983 8.3571 13.9306 3.7499 1.7884 1.1600 7.2154 166.1703 25.0286 4.9813 30.9653 19.2819 14.8351 0.0184 52.9805 26.3991 24.0232 46.7423 160.5653 138.2539 4.4972 62.5984 4.8060 8.5021 28.2237 4.4708 23.6999 86.3643 62.8119 30.5986 17.2203 20.7999 10.4580 9.9979 1.1708 19.6785 4.9194 3.3133 24.0370 187.1188 32.6978 16.8554 209.3754 35.7423 35.6961 19.0071 38.4533 37.6235 18.1776 0.5409 60.6351 8.9639 43.6067 25.0159 29.2098 5.6684 14.2710 0.3037 13.7500 0.1612 8 8 8 7 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 0.06 -0.07 -0.13 0.02 0.03 -0.14 0.00 -0.01 0.03 -0.01 0.00 0.03 0.02 -0.04 -0.02 -0.06 0.09 0.12 0.01 -0.03 -0.03 0.00 -0.02 0.01 -0.03 0.04 -0.14 -0.03 0.06 0.26 0.00 -0.01 -0.01 -0.01 -0.03 0.06 0.00 -0.02 0.02 -0.02 -0.04 0.10 -0.01 -0.03 0.08 0.01 0.00 -0.02 0.04 0.05 -0.20 0.08 -0.13 -0.06 0.02 -0.04 0.07 -0.08 0.14 0.11 -0.09 0.16 0.10 -0.09 0.14 -0.11 -0.03 0.04 -0.24 -0.01 0.01 -0.17 -0.01 0.02 0.27 0.01 0.00 0.30 -0.08 0.13 0.33 0.00 0.00 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