Gaussian 09 GINC-KIMIK2076 CBGUSER 000036668 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,7,10,4,9,2,8,3,6,5,1/CRV:3.3,5.3/rA:31OCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1;s4;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8543.inp" -scrdir="/scratch/" chk=000036668.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000036668 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 5 6 3 4 12 13 5 14 15 7 16 17 18 19 8 20 21 22 23 24 9 25 26 10 27 11 28 29 30 31 1.4207 1.4213 1.5271 1.5285 1.0967 1.0969 1.5221 1.097 1.0974 1.5205 1.0962 1.0963 1.0964 1.0963 1.5241 1.097 1.0964 1.0948 1.0947 1.0945 1.5028 1.0968 1.0957 1.3409 1.0874 1.4928 1.0867 1.0945 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 7 7 16 1 1 1 3 3 18 1 1 1 8 8 20 4 4 4 22 22 23 6 6 6 9 9 25 8 8 10 9 9 11 10 10 10 29 29 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 4 12 13 12 13 13 5 14 15 14 15 15 7 16 17 16 17 17 3 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 9 25 26 25 26 26 10 27 27 11 28 28 29 30 31 30 31 31 111.5544 111.3333 109.6447 109.5154 109.6674 109.4655 107.1192 111.676 110.2732 110.2485 109.4223 109.1995 105.8476 111.4881 109.8417 109.8954 109.2326 109.0554 107.2258 108.8619 109.5162 109.5912 110.0239 110.0191 108.8165 109.6642 109.6975 109.5015 110.2501 109.237 108.4687 111.014 110.9912 110.2609 108.3149 108.0751 108.0783 111.7444 109.1403 109.4631 110.0916 108.8434 107.4592 123.8437 116.7473 119.4027 123.8355 119.6187 116.5455 112.3001 109.896 109.8958 108.1517 108.1686 108.3235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 1 20 20 20 21 21 21 6 6 25 25 26 26 8 8 27 27 9 9 9 28 28 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 3 18 19 8 20 21 5 14 15 5 14 15 5 14 15 7 16 17 7 16 17 7 16 17 1 18 19 1 18 19 1 18 19 22 23 24 22 23 24 22 23 24 9 25 26 9 25 26 9 25 26 10 27 10 27 10 27 11 28 11 28 29 30 31 29 30 31 179.9959 -59.6736 59.626 179.9996 58.7793 -60.1506 -178.275 59.8359 -56.6867 60.1873 -61.7018 -178.2244 -57.0783 -178.9674 64.51 178.6155 -60.1591 57.5771 -59.86 61.3654 179.1016 57.3897 178.6151 -63.6487 179.3633 59.3466 -60.5311 -58.2586 -178.2753 61.8469 57.1705 -62.8462 177.2761 -60.3395 60.1876 179.9187 178.081 -61.3918 58.3392 61.1877 -178.2851 -58.5541 -60.8916 61.1076 178.4613 59.9952 -178.0057 -60.6519 179.0971 -58.9038 58.45 122.3766 -58.5434 0.9258 -179.9941 -116.6157 62.4644 179.7237 -0.4793 0.6667 -179.5363 -0.0453 120.3872 -120.4992 -179.8481 -59.4155 59.698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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= 5671 NPrTT= 27786 LenC2= 5092 LenP2D= 16642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.85D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00330 0.00392 0.00431 0.00495 0.00567 0.00862 0.01151 0.01409 0.01619 0.01690 0.02878 0.03532 0.03557 0.03597 0.04154 0.04852 0.04886 0.04946 0.05284 0.05372 0.05491 0.05548 0.05614 0.05816 0.05867 0.07189 0.07295 0.08390 0.08424 0.08460 0.09680 0.11130 0.11265 0.12186 0.12246 0.12268 0.13072 0.13613 0.13743 0.15980 0.16000 0.16000 0.16003 0.16008 0.16023 0.16091 0.16181 0.21573 0.21897 0.21927 0.21971 0.21998 0.22232 0.22566 0.23745 0.25732 0.29603 0.30067 0.30115 0.30145 0.30875 0.32585 0.33542 0.33956 0.33981 0.34023 0.34027 0.34040 0.34073 0.34087 0.34092 0.34102 0.34112 0.34234 0.34275 0.34296 0.34311 0.34333 0.34360 0.34641 0.34967 0.35163 0.35335 0.40645 0.42101 0.58242 RFO step: Lambda=-2.46026669D-08. 1 2 3 0.00197634 0.00000363 0.00000000 0.00000229 0.00000011 0.00000011 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 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 2.77241 2.76849 2.92076 2.92143 2.09854 2.09837 2.89429 2.09264 2.09231 2.91734 2.09564 2.09560 2.10673 2.10768 2.90761 2.10702 2.10583 2.09114 2.09110 2.08927 2.86253 2.08996 2.09961 2.56509 2.08372 2.85854 2.08099 2.08756 2.09332 2.09359 1.96451 1.96966 1.91399 1.91456 1.90308 1.90369 1.85530 1.96588 1.92042 1.92179 1.89506 1.89492 1.86261 1.97117 1.90397 1.90453 1.91302 1.91298 1.85450 1.88211 1.91883 1.92147 1.93168 1.92992 1.88018 1.88946 1.92292 1.91639 1.92958 1.92383 1.88189 1.93775 1.93753 1.94583 1.87799 1.88091 1.88102 1.98468 1.89457 1.87089 1.92442 1.91462 1.87056 2.18250 2.02460 2.07608 2.18575 2.06664 2.03074 1.94482 1.93859 1.94305 1.88538 1.88575 1.86301 3.11609 -1.05956 1.00915 3.09520 0.98323 -1.08695 3.13198 1.01494 -1.03339 1.00668 -1.11035 3.12450 -1.02473 3.14142 1.09309 -3.13920 -1.00735 1.01180 -1.00776 1.12408 -3.13996 1.01140 -3.13994 -1.12080 3.13849 1.03902 -1.04306 -1.01328 -3.11275 1.08836 1.00545 -1.09402 3.10709 -1.04602 1.04222 3.13968 3.11040 -1.08455 1.01292 1.08142 -3.11352 -1.01606 -1.21769 0.93114 2.94630 0.89015 3.03897 -1.22905 2.96912 -1.16524 0.84992 2.16597 -0.97818 0.03355 -3.11059 -2.02258 1.11646 3.13247 -0.02101 -0.00650 3.12321 -0.00467 2.09836 -2.11123 -3.13459 -1.03156 1.04203 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00004 0.00009 0.00000 0.00002 0.00001 0.00004 0.00001 0.00002 0.00004 0.00001 0.00001 0.00002 0.00006 -0.00003 0.00000 0.00005 0.00001 0.00002 0.00003 0.00004 0.00000 0.00001 -0.00006 0.00004 0.00004 0.00003 0.00003 0.00002 0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00012 0.00005 -0.00004 -0.00004 0.00012 0.00005 -0.00002 0.00002 0.00001 -0.00002 -0.00004 0.00005 0.00001 -0.00001 0.00021 -0.00005 -0.00009 -0.00007 -0.00014 0.00007 -0.00002 0.00006 0.00006 -0.00001 -0.00001 -0.00004 -0.00005 0.00004 0.00004 0.00003 -0.00003 -0.00007 0.00000 0.00000 -0.00004 0.00014 -0.00006 0.00003 0.00003 -0.00002 0.00005 -0.00003 -0.00005 -0.00001 -0.00005 0.00006 0.00003 0.00003 -0.00122 -0.00128 -0.00124 -0.00107 -0.00109 -0.00110 0.00047 0.00057 0.00050 0.00046 0.00056 0.00049 0.00043 0.00054 0.00047 0.00004 0.00001 0.00009 0.00003 0.00001 0.00008 0.00007 0.00005 0.00012 0.00085 0.00088 0.00106 0.00080 0.00083 0.00101 0.00090 0.00094 0.00112 0.00009 0.00010 0.00008 0.00009 0.00010 0.00008 0.00006 0.00007 0.00005 -0.00036 -0.00042 -0.00029 -0.00033 -0.00039 -0.00026 -0.00028 -0.00034 -0.00021 -0.00155 -0.00139 -0.00145 -0.00129 -0.00160 -0.00144 0.00015 0.00008 -0.00001 -0.00008 -0.00006 -0.00002 -0.00003 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00009 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00010 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00006 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00006 0.00000 -0.00005 0.00000 0.00001 0.00005 -0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00005 0.00002 0.00007 -0.00008 0.00008 -0.00001 -0.00007 0.00015 0.00005 -0.00011 0.00000 -0.00006 -0.00004 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00001 0.00004 -0.00002 0.00000 -0.00003 -0.00035 -0.00020 -0.00030 -0.00011 -0.00023 -0.00015 0.00033 0.00034 0.00033 0.00035 0.00036 0.00035 0.00040 0.00040 0.00040 0.00013 0.00014 0.00009 0.00008 0.00008 0.00003 0.00009 0.00009 0.00004 0.00022 0.00008 0.00013 0.00021 0.00007 0.00012 0.00025 0.00011 0.00016 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00002 -0.00048 -0.00045 -0.00052 -0.00033 -0.00030 -0.00036 -0.00041 -0.00038 -0.00044 -0.00127 -0.00130 -0.00130 -0.00133 -0.00128 -0.00132 -0.00004 0.00012 0.00000 0.00015 0.00003 0.00002 -0.00001 -0.00012 -0.00014 -0.00016 -0.00027 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00006 0.00000 0.00000 0.00003 0.00001 0.00001 0.00005 0.00007 0.00008 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00012 -0.00001 -0.00006 -0.00001 0.00003 0.00003 0.00002 -0.00009 0.00003 -0.00008 -0.00006 0.00013 0.00009 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00006 0.00014 0.00002 -0.00011 -0.00014 0.00000 0.00012 -0.00013 0.00006 0.00000 -0.00005 -0.00003 -0.00001 -0.00004 0.00002 0.00004 0.00003 0.00001 -0.00006 -0.00005 0.00001 0.00000 0.00010 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00157 -0.00149 -0.00154 -0.00117 -0.00132 -0.00125 0.00080 0.00091 0.00084 0.00081 0.00092 0.00085 0.00083 0.00094 0.00087 0.00017 0.00015 0.00018 0.00011 0.00009 0.00012 0.00016 0.00014 0.00017 0.00107 0.00096 0.00119 0.00101 0.00090 0.00113 0.00115 0.00104 0.00127 0.00007 0.00007 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 -0.00084 -0.00087 -0.00081 -0.00066 -0.00069 -0.00062 -0.00068 -0.00072 -0.00065 -0.00282 -0.00270 -0.00275 -0.00263 -0.00288 -0.00276 0.00011 0.00020 -0.00002 0.00008 -0.00003 -0.00001 -0.00004 -0.00012 -0.00010 -0.00013 2.77214 2.76845 2.92076 2.92143 2.09855 2.09839 2.89435 2.09263 2.09232 2.91737 2.09565 2.09561 2.10678 2.10775 2.90769 2.10704 2.10586 2.09115 2.09111 2.08927 2.86253 2.08994 2.09961 2.56509 2.08373 2.85858 2.08099 2.08756 2.09332 2.09359 1.96463 1.96966 1.91393 1.91455 1.90311 1.90372 1.85532 1.96579 1.92045 1.92170 1.89501 1.89504 1.86269 1.97115 1.90400 1.90454 1.91300 1.91297 1.85450 1.88215 1.91889 1.92160 1.93171 1.92981 1.88004 1.88946 1.92304 1.91626 1.92964 1.92383 1.88184 1.93772 1.93751 1.94579 1.87800 1.88095 1.88105 1.98469 1.89451 1.87084 1.92443 1.91462 1.87066 2.18248 2.02460 2.07610 2.18576 2.06664 2.03073 1.94479 1.93857 1.94304 1.88542 1.88578 1.86301 3.11452 -1.06105 1.00760 3.09403 0.98192 -1.08820 3.13277 1.01585 -1.03255 1.00749 -1.10943 3.12535 -1.02390 -3.14082 1.09396 -3.13903 -1.00720 1.01197 -1.00766 1.12417 -3.13984 1.01155 -3.13980 -1.12063 3.13956 1.03999 -1.04186 -1.01228 -3.11185 1.08949 1.00659 -1.09298 3.10836 -1.04595 1.04228 3.13975 3.11047 -1.08448 1.01299 1.08149 -3.11346 -1.01599 -1.21853 0.93026 2.94550 0.88949 3.03828 -1.22967 2.96843 -1.16596 0.84927 2.16315 -0.98088 0.03080 -3.11322 -2.02546 1.11370 3.13258 -0.02081 -0.00652 3.12328 -0.00470 2.09835 -2.11127 -3.13471 -1.03166 1.04190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.008863 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.898106e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 5 6 3 4 12 13 5 14 15 7 16 17 18 19 8 20 21 22 23 24 9 25 26 10 27 11 28 29 30 31 1.4671 1.465 1.5456 1.546 1.1105 1.1104 1.5316 1.1074 1.1072 1.5438 1.109 1.1089 1.1148 1.1153 1.5386 1.115 1.1144 1.1066 1.1066 1.1056 1.5148 1.106 1.1111 1.3574 1.1027 1.5127 1.1012 1.1047 1.1077 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 7 7 16 1 1 1 3 3 18 1 1 1 8 8 20 4 4 4 22 22 23 6 6 6 9 9 25 8 8 10 9 9 11 10 10 10 29 29 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 4 12 13 12 13 13 5 14 15 14 15 15 7 16 17 16 17 17 3 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 9 25 26 25 26 26 10 27 27 11 28 28 29 30 31 30 31 31 112.558 112.8534 109.6633 109.696 109.0387 109.0734 106.3011 112.6363 110.032 110.1103 108.5791 108.5708 106.7195 112.94 109.0896 109.1213 109.6077 109.6054 106.2548 107.837 109.9409 110.092 110.6773 110.5763 107.7266 108.2579 110.1754 109.801 110.5569 110.2274 107.8241 111.025 111.012 111.4881 107.6006 107.7683 107.7747 113.7139 108.551 107.1939 110.2611 109.6995 107.1751 125.0483 116.001 118.9506 125.234 118.4099 116.3529 111.4298 111.073 111.3286 108.024 108.0456 106.7429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 1 20 20 20 21 21 21 6 6 25 25 26 26 8 8 27 27 9 9 9 28 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 3 18 19 8 20 21 5 14 15 5 14 15 5 14 15 7 16 17 7 16 17 7 16 17 1 18 19 1 18 19 1 18 19 22 23 24 22 23 24 22 23 24 9 25 26 9 25 26 9 25 26 10 27 10 27 10 27 11 28 11 28 29 30 31 29 30 178.5388 -60.7085 57.8198 177.3421 56.3352 -62.2778 179.449 58.1519 -59.2089 57.6787 -63.6184 179.0208 -58.7128 -180.0099 62.6293 -179.8627 -57.7169 57.9717 -57.7406 64.4052 -179.9062 57.9487 -179.9055 -64.2169 179.8221 59.5317 -59.7627 -58.0569 -178.3473 62.3582 57.6078 -62.6826 178.0229 -59.9326 59.7147 179.8907 178.2128 -62.14 58.036 61.9611 -178.3917 -58.2157 -69.7685 53.3501 168.8107 51.0017 174.1203 -70.4191 170.1178 -66.7636 48.697 124.1007 -56.0455 1.9224 -178.2239 -115.8852 63.9685 179.4773 -1.2036 -0.3724 178.9466 -0.2674 120.2272 -120.9647 -179.5989 -59.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,7,10,4,9,2,8,3,6,5,1/CRV:3.3,5.3/rA:31OCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1;s4;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.757196 0.000000 2.394490 1.527108 0.000000 4.917354 1.528465 2.523201 0.000000 1.420745 2.523087 1.522111 3.879630 0.000000 1.421282 4.871678 3.682288 6.175276 2.349949 0.000000 6.234422 2.520036 3.876021 1.520459 5.042503 7.390047 0.000000 2.408442 6.151028 4.798156 7.319014 3.692023 1.524051 8.640734 0.000000 2.910468 6.482795 5.072261 7.493580 4.221218 2.505603 8.867825 1.502779 0.000000 3.608926 6.984428 5.497035 7.781999 4.963112 3.585020 9.235512 2.510164 1.340912 0.000000 4.733506 7.727783 6.297843 8.361589 5.961115 4.847261 9.800367 3.904468 2.501091 1.492758 0.000000 4.068420 1.096735 2.158934 2.160417 2.767083 5.027194 2.761457 6.375891 6.938255 7.518713 8.410799 0.000000 4.043955 1.096897 2.157405 2.157959 2.740567 4.994395 2.738844 6.345964 6.595039 7.218346 7.879006 1.764722 0.000000 2.630429 2.167147 1.097040 2.771523 2.151939 3.963306 4.189317 4.889646 5.254498 5.501367 6.379623 2.509577 3.070014 0.000000 2.618639 2.167114 1.097412 2.746468 2.149366 3.953834 4.158257 4.876363 4.815369 5.095684 5.668919 3.071043 2.526036 1.750810 0.000000 5.064383 2.162245 2.767555 1.096211 4.188455 6.375799 2.147449 7.411658 7.650982 7.818446 8.455630 2.502104 3.065953 2.563332 3.084112 0.000000 5.023977 2.162966 2.747887 1.096262 4.157724 6.332470 2.145219 7.363647 7.315402 7.499969 7.895188 3.068217 2.515018 3.091688 2.514300 1.765001 0.000000 2.064292 2.764729 2.159095 4.172508 1.096373 2.601551 5.163879 4.005634 4.379005 5.270407 6.134258 3.115716 2.526705 3.062702 2.502234 4.722791 4.348104 0.000000 2.065198 2.774088 2.159010 4.196887 1.096341 2.602294 5.200376 4.006637 4.851286 5.655161 6.793758 2.565809 3.090486 2.498694 3.060702 4.399839 4.717018 1.783082 0.000000 2.067503 5.010873 3.998258 6.375692 2.597683 1.097027 7.485004 2.164156 2.761308 4.002493 5.065134 5.233602 4.890145 4.532103 4.169836 6.750657 6.473605 2.364046 2.956505 0.000000 2.064592 5.024266 4.001345 6.396940 2.605266 1.096396 7.518496 2.150791 3.445720 4.478466 5.828331 4.937840 5.213876 4.172143 4.526033 6.532382 6.729429 2.971182 2.373537 1.779775 0.000000 6.438109 2.782797 4.190297 2.168887 5.186588 7.501686 1.094754 8.806953 8.970995 9.429541 9.930559 3.129392 2.548491 4.742028 4.372795 3.066208 2.500913 5.073456 5.412640 7.435603 7.680489 0.000000 6.470393 2.781215 4.203626 2.168539 5.211259 7.538727 1.094671 8.848064 9.249213 9.687656 10.385844 2.571338 3.094518 4.414759 4.726182 2.504494 3.064393 5.399209 5.136433 7.679256 7.507403 1.774812 0.000000 7.068698 3.470789 4.676390 2.159265 5.966703 8.295353 1.094540 9.473528 9.620032 9.872560 10.346972 3.761780 3.745092 4.859525 4.823184 2.473907 2.472605 6.135276 6.174276 8.430251 8.465313 1.772019 1.771988 0.000000 2.665281 6.322356 4.915436 7.391262 3.988559 2.149889 8.762232 1.096848 2.143336 2.627751 4.120019 6.477685 6.694099 4.758680 5.067296 7.320675 7.488713 4.552682 4.183424 3.063929 2.465158 9.059573 8.921354 9.542877 0.000000 3.350757 7.006990 5.737092 8.256880 4.493510 2.153165 9.520674 1.095703 2.126630 3.182529 4.485277 7.153365 7.126529 5.873504 5.869880 8.384765 8.341633 4.677914 4.668198 2.496388 2.466559 9.637465 9.675537 10.398135 1.767710 0.000000 3.326563 6.631051 5.336686 7.678996 4.430643 2.837114 8.976865 2.216203 1.087366 2.100492 2.721740 7.152553 6.564102 5.719795 4.992992 7.981673 7.435391 4.315885 5.140346 2.653029 3.838964 8.948099 9.410233 9.753737 3.101029 2.567321 0.000000 3.779266 7.124164 5.599599 7.853358 5.166966 3.862814 9.343595 2.731863 2.102242 1.086735 2.204380 7.578644 7.511831 5.389685 5.301467 7.738710 7.641971 5.674766 5.742623 4.521749 4.586916 9.658200 9.737019 9.941837 2.387131 3.444560 3.065408 0.000000 4.931154 7.795649 6.456136 8.482347 6.042066 4.948925 9.851914 4.158711 2.656632 2.160128 1.094489 8.526865 7.793660 6.716475 5.771579 8.713463 7.968007 6.017104 6.931169 4.925170 5.991518 9.860940 10.477279 10.430742 4.628568 4.637998 2.416029 3.109570 0.000000 4.852372 7.443404 6.043459 7.890329 5.977112 5.266775 9.338694 4.516630 3.206298 2.130171 1.094297 8.198849 7.655644 6.063315 5.306556 7.936012 7.339744 6.215959 6.871247 5.546064 6.253889 9.515254 9.986862 9.789210 4.616956 5.259840 3.478269 2.551933 1.772467 0.000000 5.660915 8.770060 7.315646 9.391755 6.948637 5.653789 10.847136 4.514676 3.206881 2.130152 1.094274 9.422050 8.951873 7.325642 6.717704 9.432752 8.930906 7.155494 7.724266 5.910869 6.568652 11.004737 11.419833 11.375742 4.619412 4.935543 3.473664 2.553584 1.772638 1.774216 0.000000 1.9896778 0.3048764 0.2720449 -9.88077 -9.88057 -9.87930 -9.87704 -9.87398 -9.87176 -0.94416 -0.73119 -0.71985 -0.68695 -0.66310 -0.61269 -0.58579 -0.53508 -0.52819 -0.51311 -0.48514 -0.43879 -0.43662 -0.41524 -0.39193 -0.38881 -0.37604 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85944 0.93932 0.90188 0.97610 1.17327 1.30306 0.14756 0.36662 0.44019 1.17426 0.81425 0.72606 0.59320 0.87065 0.89197 0.91326 0.06154 0.13878 0.17032 1.17424 0.81419 0.72660 0.60132 0.87019 0.89239 0.92234 0.06704 0.13880 0.19224 1.17426 0.81427 0.72667 0.58752 0.86783 0.89150 0.91580 0.04554 0.15155 0.18838 1.17435 0.81413 0.74748 0.58340 0.75168 0.92927 0.93627 0.00074 0.14706 0.18335 1.17435 0.81418 0.74763 0.57339 0.83959 0.83752 0.93810 0.03421 0.10892 0.16805 1.17422 0.81433 0.72660 0.66934 0.88371 0.92102 0.91798 0.14586 0.22597 0.22147 1.17423 0.81416 0.72819 0.64147 0.87529 0.90012 0.92172 0.11336 0.13799 0.18801 1.17444 0.81412 0.75861 0.43429 0.78495 0.89254 0.91751 0.22097 0.02020 0.11575 1.17444 0.81417 0.75925 0.44974 0.77861 0.89177 0.92494 0.21867 0.03980 0.12557 1.17419 0.81434 0.72939 0.69055 0.92119 0.90084 0.92075 0.20640 0.16827 0.21337 0.51873 0.29053 0.51861 0.29404 0.51651 0.27255 0.51598 0.27277 0.51925 0.27825 0.51920 0.27856 0.52312 0.29531 0.52322 0.29472 0.52262 0.29942 0.52357 0.28604 0.51562 0.27328 0.51566 0.27320 0.51619 0.26540 0.51528 0.26758 0.51486 0.28755 0.52247 0.25513 0.52226 0.25137 0.51480 0.26459 0.51255 0.26296 0.51301 0.26823 -0.4830 -0.9884 -0.6163 1.2610 -70.4749 -66.6508 -68.4843 -0.1740 -0.6056 0.3828 -1.9382 1.8859 0.0524 -0.1740 -0.6056 0.3828 22.6092 -8.1078 2.0674 12.9238 1.8859 5.8226 10.6114 -1.4723 2.4597 2.2568 -4903.5916 -733.4733 -158.2598 15.7570 -13.7288 -14.5790 -2.0141 0.9104 0.2073 -879.3694 -793.9088 -153.4051 4.0620 -0.9891 -0.5548 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 0 136.1064 AuxInfo=1/0/N:11,7,10,4,9,2,8,3,6,5,1/CRV:3.3,5.3/rA:31OCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1;s4;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.821642 0.000000 2.423777 1.545600 0.000000 4.999218 1.545955 2.575820 0.000000 1.467096 2.560635 1.531591 3.941845 0.000000 1.465022 4.995267 3.760472 6.312944 2.438792 0.000000 6.352004 2.575601 3.956101 1.543789 5.136204 7.569256 0.000000 2.434365 6.247470 4.850510 7.420929 3.771638 1.538642 8.786144 0.000000 3.052884 6.671867 5.249409 7.727407 4.373848 2.556693 9.126788 1.514784 0.000000 3.769285 7.178018 5.691015 8.019961 5.134299 3.668892 9.490919 2.549239 1.357386 0.000000 4.959844 8.005696 6.592932 8.721641 6.188411 4.960524 10.164549 3.967185 2.549477 1.512675 0.000000 4.134072 1.110500 2.185679 2.177898 2.793734 5.140689 2.798168 6.483944 7.129132 7.745596 8.709624 0.000000 4.137731 1.110409 2.186033 2.178282 2.802312 5.159566 2.800319 6.477828 6.777777 7.372747 8.089048 1.777202 0.000000 2.635842 2.188089 1.107375 2.815148 2.157039 4.006067 4.254827 4.914978 5.447807 5.753055 6.756805 2.548070 3.104324 0.000000 2.631954 2.188964 1.107204 2.824576 2.156804 4.018511 4.262994 4.897444 4.971337 5.236050 5.932918 3.104607 2.543014 1.776974 0.000000 5.104489 2.177422 2.797684 1.108965 4.221803 6.462497 2.182227 7.464271 7.865005 8.065613 8.847977 2.531142 3.091748 2.580929 3.143313 0.000000 5.109992 2.177818 2.800182 1.108944 4.229368 6.479827 2.182182 7.461687 7.551427 7.712046 8.242062 3.091781 2.530789 3.132946 2.594070 1.774265 0.000000 2.123875 2.822225 2.189623 4.264004 1.114832 2.710379 5.290898 4.096725 4.489470 5.366031 6.261843 3.149043 2.605228 3.093219 2.524547 4.789340 4.452778 0.000000 2.126167 2.822712 2.188719 4.257938 1.115338 2.690183 5.285474 4.115513 5.016038 5.874894 7.054260 2.596250 3.164297 2.521337 3.092494 4.435205 4.790767 1.801113 0.000000 2.125147 5.149710 4.093455 6.544793 2.679270 1.114988 7.696511 2.194405 2.763943 4.017492 5.094541 5.342682 5.071713 4.595894 4.264649 6.870773 6.664674 2.469213 3.011691 0.000000 2.119944 5.177748 4.098558 6.549480 2.720087 1.114359 7.715721 2.189715 3.505831 4.602224 5.970445 5.081861 5.421066 4.219416 4.610346 6.625739 6.890966 3.116437 2.492130 1.801566 0.000000 6.584598 2.844111 4.282726 2.198550 5.301273 7.718662 1.106582 8.989105 9.240010 9.670740 10.259208 3.162777 2.615590 4.821193 4.486118 3.108854 2.548188 5.220771 5.516932 7.685902 7.921965 0.000000 6.578950 2.842202 4.279949 2.198370 5.293508 7.702376 1.106562 8.989896 9.498518 9.956029 10.754594 2.611114 3.162903 4.479093 4.826007 2.549197 3.108714 5.510571 5.207076 7.864617 7.689000 1.785927 0.000000 7.197068 3.538898 4.773667 2.203647 6.074818 8.483130 1.105596 9.622734 9.902944 10.152295 10.756066 3.814247 3.816890 4.940975 4.952283 2.529518 2.530604 6.279570 6.271310 8.657474 8.664373 1.787057 1.787113 0.000000 2.610276 6.333106 4.871295 7.378007 4.013557 2.161792 8.799242 1.105961 2.162874 2.678535 4.190906 6.535993 6.741610 4.685838 4.961416 7.257640 7.445913 4.593253 4.286821 3.094281 2.550850 9.133280 8.978290 9.569206 0.000000 3.371952 7.109631 5.788353 8.362384 4.570030 2.147692 9.674453 1.111065 2.159557 3.235207 4.563203 7.241515 7.294936 5.864209 5.919468 8.416491 8.465001 4.806226 4.735195 2.564180 2.414127 9.850541 9.807071 10.553686 1.784187 0.000000 3.501219 6.870467 5.572331 7.993624 4.600135 2.873267 9.310649 2.230444 1.102655 2.123050 2.777053 7.359031 6.797014 5.966020 5.247927 8.274577 7.782532 4.442698 5.280031 2.627883 3.852860 9.293078 9.710229 10.127096 3.127955 2.606944 0.000000 3.873188 7.239934 5.704231 7.980485 5.291842 3.937670 9.496224 2.764667 2.116013 1.101210 2.231528 7.760589 7.594084 5.553073 5.315462 7.874373 7.713901 5.733988 5.954170 4.542073 4.730284 9.799025 9.926053 10.102006 2.428635 3.490104 3.093613 0.000000 5.184232 8.127657 6.806680 8.925406 6.289941 5.054207 10.296952 4.214800 2.700586 2.174760 1.104687 8.847803 8.061049 7.136576 6.130024 9.181471 8.430221 6.167468 7.178705 4.943269 6.102428 10.274511 10.902582 10.936146 4.693828 4.710707 2.465042 3.137686 0.000000 5.107008 7.743186 6.374813 8.281653 6.228164 5.410269 9.722633 4.601094 3.272551 2.172612 1.107737 8.539508 7.852646 6.516714 5.586746 8.392808 7.697314 6.336166 7.176880 5.586376 6.448620 9.835524 10.392028 10.223142 4.708480 5.358086 3.544170 2.598787 1.790162 0.000000 5.886757 9.044167 7.600307 9.735962 7.183343 5.784353 11.200155 4.603159 3.279454 2.175928 1.107880 9.723180 9.167806 7.683182 6.964831 9.802897 9.256491 7.303897 7.997422 5.971568 6.724511 11.328539 11.781570 11.767993 4.718537 5.039187 3.556013 2.606278 1.790523 1.778077 0.000000 1.9677464 0.2866007 0.2578169 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= 147 147 147 147 147 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 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= 5671 NPrTT= 27786 LenC2= 5039 LenP2D= 16417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.02D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.283803912613 -467.387462127533 -0.103658214920 -467.590937069070 -0.203474941538 -467.593226759829 -0.002289690758 -467.597030749132 -0.003803989303 -467.597073552868 -0.000042803736 -467.597079050380 -0.000005497512 -467.597081039272 -0.000001988892 -467.597101862417 -0.000020823145 -467.597102017055 -0.000000154638 -467.597102011607 0.000000005449 -467.597102022414 -0.000000010807 -467.597102023061 -0.000000000647 -467.597102023115 -0.000000000055 -467.597102023123 -0.000000000008 -467.597102023 15 4.657790591660e+02 -2.287196140941e+03 7.539632950521e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90038820e-01 -3.88871813e-01 -2.42451716e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009559258 0.021122041 0.014078812 0.004318978 0.006227092 0.003724063 0.003118957 -0.002643882 -0.001098468 -0.002076468 -0.004092471 -0.002483617 -0.013420079 0.007663064 0.002132892 0.013719607 -0.009688768 0.000461207 -0.005294325 0.003580686 0.001105867 -0.000659390 0.006192849 -0.001224553 -0.000417506 -0.009694272 0.004156085 0.002470905 0.005371845 -0.002584877 0.001091437 0.002103107 0.000756935 -0.003619846 -0.006990539 0.002565169 -0.001408854 -0.001415475 -0.008037397 0.000688949 -0.000865759 0.006751777 0.002522564 0.004809942 -0.003765012 0.002025091 0.001466209 0.007566900 0.004310410 0.006409984 -0.001943015 -0.002955816 -0.003074447 -0.012296295 -0.005643420 -0.011675194 0.002723840 0.000719445 -0.003363135 -0.011965465 -0.002832849 -0.012444320 0.002521539 -0.001343843 -0.001092678 -0.007106447 -0.003538940 -0.006235296 0.002135611 -0.006787040 0.004399494 0.000954862 0.000134585 0.000590087 0.005659868 0.002759861 -0.009301540 -0.002072391 -0.000919345 0.000381760 -0.009411567 -0.001159735 -0.000927926 0.008951405 -0.000372013 -0.000923808 -0.006129205 -0.002614344 0.008611627 0.001948395 0.007623767 0.005499723 0.001923082 0.021122041 0.005990331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -467.605082418428 -467.605095911784 -0.000013493356 -467.605095856213 0.000000055571 -467.605095949379 -0.000000093166 -467.605095953348 -0.000000003969 -467.605095954454 -0.000000001106 -467.605095954470 -0.000000000016 -467.605095954477 -0.000000000007 -467.605095954 8 4.650262423545e+02 -2.263219487116e+03 7.424631521579e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 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 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 -18.747728 -9.935276 -9.931304 -9.892415 -9.888525 -9.887351 -9.886792 -9.886770 -9.883132 -9.881512 -9.878071 -0.918615 -0.723950 -0.713642 -0.680807 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0.34068 -0.41987 0.43035 0.18832 0.13815 -0.00541 -0.19013 -0.56217 -0.79824 0.59309 1.85000 0.04074 0.45571 0.10906 -0.33274 0.06759 -0.07403 -0.10763 0.00770 -0.04199 0.07636 0.25976 -0.06862 0.02193 0.05338 0.03002 0.02928 -0.06989 0.01113 0.02869 -0.01718 -0.11577 0.05864 -0.04314 -0.01166 0.00340 -0.02525 0.00292 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85935 0.94500 0.91948 0.95941 1.17344 1.27476 0.17487 0.38570 0.44192 1.17431 0.81428 0.72450 0.61002 0.85991 0.88883 0.90181 0.06297 0.14297 0.16496 1.17428 0.81421 0.72565 0.61382 0.86147 0.89167 0.91297 0.06633 0.14481 0.18275 1.17431 0.81429 0.72506 0.60551 0.85596 0.88873 0.90441 0.04718 0.15735 0.17778 1.17444 0.81416 0.74491 0.60632 0.74093 0.92216 0.91345 0.01219 0.15075 0.17713 1.17445 0.81420 0.74624 0.60040 0.81253 0.83595 0.92488 0.03777 0.11717 0.16295 1.17426 0.81436 0.72485 0.68452 0.87357 0.91482 0.91048 0.14864 0.22757 0.22080 1.17427 0.81419 0.72711 0.65261 0.86850 0.89427 0.91364 0.10978 0.13975 0.18246 1.17448 0.81416 0.75857 0.44621 0.78314 0.88558 0.90578 0.22274 0.02371 0.11244 1.17448 0.81420 0.75816 0.47031 0.77659 0.88164 0.91366 0.21109 0.04402 0.12286 1.17423 0.81437 0.72709 0.70537 0.91153 0.89485 0.91230 0.20663 0.17751 0.21154 0.51321 0.30427 0.51321 0.30282 0.51184 0.28227 0.51165 0.27904 0.51400 0.28968 0.51397 0.28911 0.51494 0.30344 0.51481 0.30695 0.51455 0.30841 0.51540 0.29827 0.51085 0.27994 0.51086 0.28013 0.51132 0.27217 0.51024 0.26900 0.50891 0.30032 0.51594 0.27267 0.51587 0.26821 0.51063 0.27013 0.50740 0.26966 0.50766 0.27413 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 H H H H H H H H H H H H H H H H H H H H -0.266342 -0.344557 -0.387939 -0.350586 -0.256450 -0.226541 -0.693868 -0.476587 -0.126810 -0.167013 -0.735430 0.182521 0.183967 0.205891 0.209315 0.196322 0.196927 0.181617 0.178242 0.177041 0.186335 0.209213 0.209008 0.216510 0.220758 0.190764 0.211387 0.215914 0.219237 0.222948 0.218205 0.00000 -1.71759163e-01 -3.76822500e-01 -2.99674509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4366 -0.9578 -0.7617 1.2993 -69.7730 -66.3009 -69.0014 0.2024 -0.7381 0.5847 -1.4146 2.0575 -0.6430 0.2024 -0.7381 0.5847 17.8276 -8.2617 0.8167 14.9249 4.1188 3.1784 10.8000 -1.3195 1.9242 2.2302 -5179.5984 -724.1469 -168.3317 7.6256 -11.3247 -27.3796 3.3981 10.0972 5.9234 -920.6358 -848.9139 -157.6964 5.7436 3.6792 -8.2067 0 -467.605096 3.514E-9 1.3E-5 -1.0516931,1.5297294,-0.4780363,0.1504483,-0.548795,0.4347073 C01 [X(C10H20O1)] -0.1717592 -0.3768225 -0.2996745 @ -0.000038470 -0.000016575 -0.000011911 0.000011284 0.000009824 0.000010087 -0.000004228 0.000017785 0.000017922 -0.000009907 -0.000006523 -0.000008954 0.000046823 0.000028659 0.000029371 -0.000015087 0.000021402 0.000016016 -0.000001000 0.000004915 0.000006072 0.000012900 0.000052012 0.000021793 0.000000501 -0.000015075 0.000009996 -0.000013638 0.000012267 -0.000013459 0.000000970 -0.000007614 -0.000005452 -0.000001954 -0.000006299 0.000003985 0.000000318 -0.000008217 -0.000010041 0.000002555 -0.000008674 -0.000001086 -0.000007773 0.000000359 -0.000007882 0.000002790 0.000006179 0.000006980 0.000004446 0.000008560 -0.000000087 -0.000000797 -0.000013182 -0.000016640 -0.000005759 -0.000020464 -0.000007996 -0.000000189 -0.000008314 -0.000011273 -0.000003488 -0.000009390 0.000005781 0.000003326 -0.000004353 -0.000005038 -0.000000172 -0.000005616 0.000001291 0.000005402 0.000000391 0.000000810 0.000009049 0.000000550 -0.000004836 -0.000008981 -0.000024142 -0.000015942 0.000012485 -0.000008738 -0.000004078 0.000000745 -0.000002811 0.000004141 -0.000001588 -0.000005689 -0.000006950 -0.000001102 0.000004305 -0.000001439 0.000000539 0.000004467 -0.000001181 136.1064 AuxInfo=1/0/N:11,7,10,4,9,2,8,3,6,5,1/CRV:3.3,5.3/rA:31OCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1;s4;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000036668 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,7,10,4,9,2,8,3,6,5,1/CRV:3.3,5.3/rA:31OCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1;s4;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20776.inp" -scrdir="/scratch/" chk=000036668-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 000036668 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000083 0.000021 0.058956 0.017597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.258885e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 588.1249791934 150 344 150 44 44 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 0 136.1064 AuxInfo=1/0/N:11,7,10,4,9,2,8,3,6,5,1/CRV:3.3,5.3/rA:31OCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1;s4;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.821642 0.000000 2.423776 1.545601 0.000000 4.999218 1.545956 2.575821 0.000000 1.467096 2.560636 1.531591 3.941846 0.000000 1.465023 4.995267 3.760472 6.312944 2.438792 0.000000 6.352003 2.575600 3.956101 1.543788 5.136204 7.569255 0.000000 2.434366 6.247471 4.850510 7.420930 3.771638 1.538642 8.786145 0.000000 3.052884 6.671867 5.249409 7.727407 4.373848 2.556692 9.126788 1.514784 0.000000 3.769285 7.178018 5.691014 8.019961 5.134299 3.668891 9.490919 2.549239 1.357386 0.000000 4.959844 8.005697 6.592932 8.721641 6.188411 4.960524 10.164549 3.967185 2.549477 1.512675 0.000000 4.134071 1.110500 2.185679 2.177899 2.793734 5.140688 2.798168 6.483944 7.129132 7.745595 8.709624 0.000000 4.137731 1.110410 2.186034 2.178283 2.802312 5.159566 2.800319 6.477828 6.777776 7.372746 8.089048 1.777204 0.000000 2.635841 2.188090 1.107375 2.815149 2.157039 4.006067 4.254827 4.914978 5.447806 5.753055 6.756805 2.548070 3.104325 0.000000 2.631953 2.188965 1.107204 2.824577 2.156804 4.018510 4.262993 4.897444 4.971337 5.236050 5.932918 3.104607 2.543014 1.776974 0.000000 5.104489 2.177422 2.797685 1.108966 4.221804 6.462497 2.182226 7.464272 7.865006 8.065613 8.847978 2.531142 3.091749 2.580930 3.143314 0.000000 5.109991 2.177818 2.800182 1.108944 4.229368 6.479826 2.182182 7.461687 7.551426 7.712045 8.242062 3.091781 2.530790 3.132945 2.594070 1.774265 0.000000 2.123876 2.822226 2.189623 4.264005 1.114833 2.710379 5.290898 4.096726 4.489470 5.366031 6.261844 3.149043 2.605228 3.093219 2.524547 4.789341 4.452779 0.000000 2.126167 2.822712 2.188718 4.257938 1.115338 2.690183 5.285473 4.115513 5.016038 5.874894 7.054261 2.596249 3.164297 2.521338 3.092494 4.435205 4.790767 1.801113 0.000000 2.125148 5.149711 4.093455 6.544794 2.679270 1.114989 7.696511 2.194405 2.763943 4.017492 5.094541 5.342683 5.071713 4.595894 4.264650 6.870774 6.664674 2.469213 3.011692 0.000000 2.119945 5.177749 4.098558 6.549481 2.720087 1.114359 7.715721 2.189715 3.505831 4.602223 5.970445 5.081861 5.421067 4.219416 4.610346 6.625739 6.890966 3.116437 2.492131 1.801566 0.000000 6.584598 2.844111 4.282727 2.198550 5.301273 7.718662 1.106583 8.989105 9.240010 9.670739 10.259209 3.162777 2.615590 4.821193 4.486118 3.108854 2.548189 5.220771 5.516932 7.685902 7.921965 0.000000 6.578949 2.842201 4.279949 2.198370 5.293508 7.702376 1.106562 8.989896 9.498517 9.956029 10.754594 2.611114 3.162903 4.479093 4.826007 2.549197 3.108714 5.510571 5.207075 7.864617 7.689000 1.785927 0.000000 7.197067 3.538897 4.773667 2.203646 6.074818 8.483130 1.105596 9.622734 9.902944 10.152294 10.756066 3.814247 3.816890 4.940975 4.952283 2.529518 2.530604 6.279570 6.271309 8.657474 8.664373 1.787057 1.787113 0.000000 2.610277 6.333106 4.871294 7.378008 4.013557 2.161792 8.799241 1.105962 2.162875 2.678535 4.190906 6.535993 6.741609 4.685838 4.961415 7.257640 7.445913 4.593253 4.286821 3.094282 2.550850 9.133280 8.978289 9.569205 0.000000 3.371952 7.109631 5.788352 8.362384 4.570029 2.147692 9.674453 1.111064 2.159557 3.235206 4.563203 7.241514 7.294935 5.864208 5.919467 8.416491 8.465000 4.806225 4.735194 2.564180 2.414126 9.850541 9.807070 10.553685 1.784186 0.000000 3.501219 6.870467 5.572331 7.993624 4.600135 2.873267 9.310648 2.230444 1.102655 2.123050 2.777054 7.359031 6.797013 5.966020 5.247927 8.274577 7.782532 4.442697 5.280031 2.627882 3.852859 9.293077 9.710229 10.127095 3.127956 2.606943 0.000000 3.873188 7.239934 5.704231 7.980485 5.291842 3.937669 9.496224 2.764667 2.116013 1.101210 2.231527 7.760588 7.594084 5.553072 5.315462 7.874374 7.713900 5.733988 5.954169 4.542073 4.730284 9.799025 9.926052 10.102005 2.428635 3.490104 3.093613 0.000000 5.184233 8.127658 6.806680 8.925406 6.289942 5.054207 10.296952 4.214801 2.700586 2.174761 1.104688 8.847803 8.061049 7.136576 6.130024 9.181472 8.430221 6.167468 7.178705 4.943269 6.102428 10.274512 10.902582 10.936146 4.693829 4.710707 2.465043 3.137686 0.000000 5.107008 7.743187 6.374813 8.281653 6.228164 5.410269 9.722632 4.601094 3.272551 2.172613 1.107737 8.539508 7.852646 6.516713 5.586746 8.392808 7.697314 6.336166 7.176880 5.586377 6.448620 9.835525 10.392028 10.223142 4.708480 5.358086 3.544170 2.598787 1.790163 0.000000 5.886757 9.044167 7.600307 9.735962 7.183343 5.784353 11.200155 4.603159 3.279454 2.175928 1.107880 9.723180 9.167806 7.683182 6.964831 9.802898 9.256491 7.303897 7.997422 5.971569 6.724511 11.328540 11.781570 11.767992 4.718537 5.039187 3.556014 2.606278 1.790523 1.778077 0.000000 C10H20O 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 0 136.1064 AuxInfo=1/0/N:11,7,10,4,9,2,8,3,6,5,1/CRV:3.3,5.3/rA:31OCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1;s4;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9677463 0.2866007 0.2578169 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= 5671 NPrTT= 27786 LenC2= 5039 LenP2D= 16417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.02D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.315684263945 -467.408696801891 -0.093012537946 -467.597643910824 -0.188947108933 -467.599855978589 -0.002212067765 -467.605157363179 -0.005301384590 -467.605202568187 -0.000045205008 -467.605206423008 -0.000003854821 -467.605085091130 0.000121331877 -467.605084424256 0.000000666875 -467.605085392973 -0.000000968717 -467.605085393125 -0.000000000153 -467.605085394964 -0.000000001839 -467.605085395055 -0.000000000092 -467.605085395081 -0.000000000026 -467.605085395 14 4.650262885934e+02 -2.263219494714e+03 7.424631415324e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 402653184 MDV= 338431542 LenX= 338431542 LenY= 338408601 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= 11325 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863883. 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= 11325 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= 4.86D-15 1.04D-09 XBig12= 1.28D+02 6.44D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 1.61D+01 1.13D+00. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 4.43D-02 2.25D-02. 91 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 8.15D-06 2.96D-04. 33 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 2.70D-10 2.49D-06. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 1.06D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 406 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.606 -5.848 117.509 2.138 -4.673 94.517 161.288 -14.485 192.879 5.116 -17.177 162.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT906.700S Thu May 4 22:32:37 2017 -18.74773 -9.93528 -9.93130 -9.89241 -9.88853 -9.88735 -9.88679 -9.88677 -9.88313 -9.88151 -9.87807 -0.91862 -0.72395 -0.71364 -0.68081 -0.65901 -0.60917 -0.58514 -0.53355 -0.52580 -0.51008 -0.48235 -0.43039 -0.42746 -0.40856 -0.38783 -0.38272 -0.37336 -0.36460 -0.35821 -0.35323 -0.33527 -0.33260 -0.32027 -0.30886 -0.30398 -0.29004 -0.28403 -0.28280 -0.27515 -0.27223 -0.25251 -0.20063 -0.19152 -0.00219 0.06731 0.08880 0.09336 0.09389 0.10610 0.11999 0.12537 0.13579 0.13899 0.14035 0.14970 0.15455 0.15755 0.16109 0.16960 0.17963 0.18142 0.18241 0.18618 0.19277 0.19487 0.19856 0.20741 0.21055 0.21375 0.23286 0.24921 0.24970 0.25526 0.26629 0.27081 0.27819 0.28042 0.28953 0.29877 0.31104 0.31443 0.33040 0.33551 0.33816 0.34739 0.35197 0.35823 0.36842 0.39064 0.40020 0.41164 0.42864 0.43579 0.44289 0.45881 0.47785 0.48365 0.50065 0.51271 0.53466 0.55375 0.58102 0.60613 0.66111 0.70849 0.79639 0.84822 0.85896 0.88816 0.89475 0.91938 0.93095 0.94835 0.96859 0.98088 0.99490 0.99663 1.00614 1.05009 1.05381 1.07036 1.07836 1.08473 1.10287 1.11658 1.13496 1.13938 1.15388 1.16851 1.17445 1.20332 1.22469 1.27821 1.29614 1.34181 1.37970 1.45188 1.77733 22.40576 22.48922 22.53487 22.57335 22.61073 22.62392 22.65066 22.66721 22.67942 22.72965 41.55410 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 H H H H H H H H H H H H H H H H H H H H -0.266351 -0.344545 -0.387924 -0.350557 -0.256459 -0.226521 -0.693869 -0.476603 -0.126766 -0.167041 -0.735411 0.182510 0.183964 0.205888 0.209307 0.196315 0.196914 0.181618 0.178239 0.177036 0.186341 0.209212 0.209005 0.216510 0.220755 0.190761 0.211374 0.215921 0.219233 0.222944 0.218202 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.266351 0.021929 0.027271 0.042672 0.103398 0.136856 -0.059143 -0.065088 0.084608 0.048880 -0.075032 0.00000 1.75244953e-01 -3.68860847e-01 3.07537111e-01 1.31605843e+02 -5.84761392e+00 1.17508833e+02 2.13800803e+00 -4.67301239e+00 9.45169742e+01 -5.4674 -2.8952 0.0005 0.0006 0.0008 8.4233 26.2397 37.6868 50.5258 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 26.1654 37.5048 49.5557 70.5976 78.6169 101.7916 117.2466 147.1559 177.5474 184.9706 193.7413 232.8487 245.9961 283.3516 328.2697 385.4289 466.4660 478.4916 514.5780 731.4767 745.1453 770.0243 826.0418 851.4837 874.8154 894.7785 949.4262 968.2702 970.0641 977.8295 1008.9808 1026.5621 1044.6286 1065.1282 1073.5561 1079.4407 1101.7339 1123.0412 1133.8037 1152.7916 1197.3219 1202.4344 1230.8344 1251.5721 1257.3653 1278.3762 1281.6218 1290.3765 1294.6289 1315.9238 1342.9646 1345.8063 1356.9842 1390.4065 1392.4964 1403.7157 1442.3197 1461.6522 1467.8558 1468.1170 1471.9798 1473.5026 1477.6158 1480.3147 1487.5279 1493.8461 1697.2394 2894.6045 2906.3930 2943.4750 2947.1188 2953.6249 2962.7835 2965.6634 2969.8869 2971.8385 2990.4742 2993.8780 3023.7645 3036.9887 3042.6000 3055.1978 3066.3645 3068.8123 3069.3116 3071.0339 3092.1122 3.7284 1.9288 1.7649 2.1353 3.3606 2.1576 2.4073 2.4309 2.2659 2.0588 1.6017 1.1099 3.2882 2.7951 2.4675 3.0168 2.8844 2.5799 2.8764 1.0705 1.4625 1.1083 2.5501 1.1779 1.7465 1.8323 1.7197 1.1483 1.1391 2.5308 2.8685 2.7054 1.5330 3.4671 2.4876 2.9156 2.6804 2.1935 1.9522 1.5820 1.3544 1.3925 1.1788 1.2912 1.2408 1.0877 1.2302 1.0989 1.2703 1.3132 1.4613 1.3163 1.6160 1.2173 1.2428 1.4549 1.0973 1.0475 1.0726 1.0741 1.0620 1.0698 1.0424 1.0693 1.0815 1.0886 6.2755 1.0545 1.0543 1.1045 1.1004 1.0587 1.0367 1.0702 1.0566 1.0389 1.0599 1.0982 1.1029 1.0971 1.0936 1.1041 1.0938 1.1009 1.0946 1.0992 1.0925 0.0015 0.0016 0.0026 0.0063 0.0122 0.0132 0.0195 0.0310 0.0421 0.0415 0.0354 0.0355 0.1172 0.1322 0.1567 0.2640 0.3698 0.3480 0.4487 0.3375 0.4784 0.3872 1.0252 0.5032 0.7875 0.8643 0.9133 0.6343 0.6315 1.4257 1.7206 1.6798 0.9856 2.3175 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