Gaussian 09 GINC-KIMIK2034 CBGUSER 000233809 EM64L-G09RevD.01 19-Dec-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 154.10179999999997 0 1 AuxInfo=1/0/N:11,12,8,6,7,9,4,10,5,3,1,2/E:(1,2)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s3;s3;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18513.inp" -scrdir="/scratch/" chk=000233809.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233809 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 16 16 14 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 14.0030740 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 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 10 29 10 5 21 22 5 6 9 13 7 10 8 14 15 8 16 17 18 19 11 12 20 23 24 25 26 27 28 1.3786 0.9945 1.208 1.4832 1.016 1.0191 1.5687 1.5453 1.546 1.1176 1.5524 1.5355 1.5388 1.1029 1.1041 1.5353 1.1051 1.1075 1.1035 1.1041 1.5316 1.5369 1.1181 1.0958 1.096 1.0983 1.0956 1.0962 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 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 10 5 5 21 5 5 5 6 6 9 3 3 3 4 4 7 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 4 4 4 11 11 12 1 1 2 9 9 9 23 23 24 9 9 9 26 26 27 1 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 21 22 22 6 9 13 9 13 13 4 7 10 7 10 10 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 11 12 20 12 20 20 2 5 5 23 24 25 24 25 25 26 27 28 27 28 28 112.3065 110.7416 111.8942 108.2692 103.897 115.9968 107.5003 112.2617 108.3998 108.4502 116.4578 108.4457 105.621 104.7732 109.7441 111.9324 107.3811 110.66 110.9887 111.2614 110.3921 106.2035 106.6931 111.002 110.5342 112.16 110.6689 105.8469 107.3175 110.8519 110.9752 111.0915 110.5898 106.0646 111.8823 110.1549 109.002 109.305 108.54 107.8568 118.8288 111.3345 129.805 112.0227 111.2266 112.8296 106.9022 106.8629 106.6294 111.6829 110.9829 112.13 107.0847 107.6159 107.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 29 29 21 21 21 22 22 22 6 6 6 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 5 6 6 6 13 13 13 3 3 3 4 4 4 10 10 10 3 3 4 4 7 7 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 5 4 7 10 4 7 10 3 7 10 3 7 10 3 7 10 8 14 15 8 14 15 8 14 15 11 12 20 11 12 20 11 12 20 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1.8393 179.9905 55.4044 -62.3862 177.4747 -65.4898 176.7196 56.5805 -87.9727 31.8122 152.1475 35.7277 155.5125 -84.1522 157.2586 -82.9566 37.3787 -26.2295 -147.8385 94.5107 -152.3288 86.0622 -31.5885 87.8983 -33.7108 -151.3615 61.4897 -176.7127 -58.5575 -179.2774 -57.4798 60.6754 -59.5338 62.2638 -179.5811 99.1578 -23.3177 -140.4561 -25.8497 -148.3251 94.5365 -144.7188 92.8057 -24.3327 151.8623 -30.246 -81.8474 96.0442 34.0383 -148.07 10.5533 132.0284 -110.3808 131.7851 -106.7397 10.8511 -110.563 10.9121 128.5029 9.7154 -111.6093 130.8923 131.4609 10.1362 -107.3622 -110.5843 128.091 10.5926 56.4765 176.0509 -64.1731 -65.8081 53.7663 173.5423 176.7937 -63.6319 56.1441 -57.4141 -176.827 63.4678 65.9004 -53.5124 -173.2176 -176.2719 64.3152 -55.3899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 28269 LenC2= 5493 LenP2D= 19144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.36D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00191 0.00288 0.00366 0.00486 0.00654 0.00828 0.01567 0.01995 0.02068 0.02354 0.03577 0.03763 0.03998 0.04328 0.04618 0.04766 0.05030 0.05112 0.05224 0.05289 0.05353 0.05389 0.05537 0.05596 0.05733 0.06002 0.06263 0.06550 0.06920 0.07148 0.07425 0.08879 0.09419 0.10948 0.12058 0.14996 0.15391 0.15712 0.15826 0.15929 0.16004 0.16083 0.16125 0.16212 0.16578 0.17885 0.18857 0.20059 0.20545 0.23793 0.24741 0.26039 0.26278 0.27097 0.28662 0.28786 0.29162 0.29594 0.30226 0.31655 0.32129 0.32418 0.32956 0.33186 0.33283 0.33358 0.33487 0.33617 0.33956 0.34111 0.34194 0.34197 0.34436 0.34811 0.36432 0.44905 0.45525 0.48652 0.48810 0.92368 RFO step: Lambda=-4.70755338D-07. 1 2 3 0.00189499 0.00000226 0.00000000 0.00000371 0.00000345 0.00000345 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.65631 1.88192 2.36734 2.78094 1.93969 1.94056 2.97590 2.95293 2.93451 2.09535 2.95069 2.91690 2.94848 2.08791 2.08770 2.93006 2.09015 2.08690 2.08346 2.08848 2.92746 2.93001 2.09963 2.09200 2.08978 2.08883 2.09304 2.08998 2.08682 1.89953 1.97715 1.96115 1.91948 1.80289 2.03295 1.85340 1.97823 1.90628 1.88359 1.93217 1.90200 1.94984 1.77631 1.98483 1.90960 1.86934 1.93156 1.91303 1.95411 1.92081 1.87523 1.81550 1.94881 1.90139 1.97447 1.93668 1.88605 1.83925 1.91773 1.96456 1.91850 1.94060 1.88327 1.97529 1.92077 1.87883 1.91114 1.89856 1.87632 2.11224 1.97167 2.19878 1.93048 1.92778 1.96939 1.87940 1.87931 1.87411 1.92963 1.93215 1.95388 1.88036 1.88353 1.88173 0.00092 -3.10851 -1.11986 -3.05964 1.11141 2.97471 1.03492 -1.07721 -1.33538 0.68423 2.73578 0.84512 2.86473 -1.36691 2.94257 -1.32101 0.73054 -0.38304 -2.51756 1.70042 -2.59861 1.55006 -0.51514 1.58390 -0.55061 -2.61581 1.00656 -3.13207 -1.09210 3.09504 -1.04359 0.99638 -1.07465 1.06991 3.10988 1.30306 -0.83198 -2.91371 -0.73853 -2.87357 1.32788 -2.84356 1.30458 -0.77715 -3.07802 0.09763 -0.87527 2.30038 1.09746 -2.01008 -0.07073 1.99532 -2.18862 2.04965 -2.16749 -0.06825 -2.14918 -0.08313 2.01611 0.50347 -1.56206 2.63689 2.62150 0.55596 -1.52827 -1.53853 2.67912 0.59489 1.02020 3.09916 -1.08620 -1.12969 0.94927 3.04710 3.10757 -1.09665 1.00117 -1.06647 3.13430 1.03419 1.11533 -0.96708 -3.06719 -3.10800 1.09277 -1.00734 0.00005 0.00003 -0.00009 0.00001 0.00003 0.00019 0.00008 -0.00001 0.00012 -0.00003 0.00009 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00000 -0.00007 0.00004 -0.00003 -0.00001 -0.00007 -0.00008 -0.00002 0.00003 -0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00006 0.00000 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00006 0.00001 0.00005 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00002 0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00006 0.00001 -0.00001 -0.00004 0.00006 -0.00003 0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00005 0.00003 -0.00003 -0.00001 -0.00003 -0.00003 0.00005 -0.00003 0.00004 -0.00002 0.00006 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 0.00000 -0.00003 0.00004 -0.00005 0.00000 0.00006 0.00008 0.00004 0.00011 -0.00002 -0.00009 -0.00002 -0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00002 0.00005 0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00005 -0.00035 -0.00023 -0.00008 -0.00005 0.00000 0.00000 0.00006 0.00007 -0.00009 0.00008 0.00007 0.00009 0.00002 -0.00017 0.00012 0.00021 -0.00017 -0.00002 -0.00010 -0.00005 -0.00009 -0.00008 0.00004 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0.00047 0.00011 -0.00031 -0.00011 -0.00017 -0.00020 0.00019 -0.00002 0.00015 0.00007 -0.00024 0.00000 0.00018 -0.00017 0.00006 -0.00004 -0.00015 0.00000 0.00004 0.00009 -0.00071 0.00040 -0.00293 -0.00278 -0.00236 -0.00244 -0.00229 -0.00187 0.00087 0.00061 0.00067 0.00112 0.00086 0.00092 0.00106 0.00080 0.00086 -0.00177 -0.00189 -0.00197 -0.00206 -0.00219 -0.00227 -0.00223 -0.00235 -0.00243 -0.00291 -0.00296 -0.00284 -0.00280 -0.00286 -0.00274 -0.00265 -0.00270 -0.00258 0.00058 0.00079 0.00043 0.00078 0.00100 0.00064 0.00021 0.00042 0.00006 0.00066 0.00184 0.00087 0.00205 0.00109 0.00227 0.00216 0.00226 0.00231 0.00219 0.00229 0.00234 0.00239 0.00248 0.00254 -0.00182 -0.00204 -0.00191 -0.00212 -0.00234 -0.00221 -0.00108 -0.00130 -0.00117 -0.00051 -0.00037 -0.00069 -0.00089 -0.00075 -0.00107 -0.00045 -0.00031 -0.00062 0.00008 0.00007 0.00008 0.00018 0.00017 0.00018 -0.00022 -0.00023 -0.00022 2.65656 1.88197 2.36722 2.78097 1.93980 1.94096 2.97602 2.95277 2.93481 2.09529 2.95133 2.91675 2.94833 2.08793 2.08779 2.93033 2.09011 2.08666 2.08354 2.08840 2.92750 2.92981 2.09946 2.09193 2.08986 2.08874 2.09298 2.09001 2.08676 1.89941 1.97681 1.96104 1.91939 1.80271 2.03320 1.85306 1.97840 1.90630 1.88362 1.93205 1.90180 1.94973 1.77632 1.98539 1.90943 1.86945 1.93149 1.91285 1.95419 1.92067 1.87542 1.81555 1.94859 1.90068 1.97437 1.93682 1.88682 1.83949 1.91784 1.96445 1.91842 1.94040 1.88330 1.97528 1.92125 1.87894 1.91082 1.89845 1.87615 2.11204 1.97186 2.19876 1.93063 1.92786 1.96916 1.87940 1.87949 1.87394 1.92969 1.93211 1.95373 1.88036 1.88357 1.88183 0.00021 -3.10811 -1.12279 -3.06242 1.10905 2.97227 1.03264 -1.07908 -1.33451 0.68484 2.73645 0.84625 2.86559 -1.36598 2.94363 -1.32022 0.73140 -0.38481 -2.51945 1.69846 -2.60068 1.54787 -0.51741 1.58168 -0.55296 -2.61824 1.00366 -3.13503 -1.09494 3.09224 -1.04644 0.99365 -1.07730 1.06721 3.10730 1.30364 -0.83119 -2.91329 -0.73775 -2.87258 1.32851 -2.84335 1.30500 -0.77709 -3.07735 0.09947 -0.87440 2.30243 1.09856 -2.00780 -0.06856 1.99758 -2.18631 2.05184 -2.16520 -0.06591 -2.14679 -0.08065 2.01864 0.50165 -1.56410 2.63498 2.61938 0.55362 -1.53048 -1.53961 2.67782 0.59372 1.01969 3.09879 -1.08688 -1.13058 0.94852 3.04603 3.10712 -1.09696 1.00055 -1.06639 3.13437 1.03426 1.11552 -0.96691 -3.06701 -3.10822 1.09254 -1.00756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000033 0.007304 0.001895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.434605e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 10 29 10 5 21 22 5 6 9 13 7 10 8 14 15 8 16 17 18 19 11 12 20 23 24 25 26 27 28 1.4057 0.9959 1.2527 1.4716 1.0264 1.0269 1.5748 1.5626 1.5529 1.1088 1.5614 1.5436 1.5603 1.1049 1.1048 1.5505 1.1061 1.1043 1.1025 1.1052 1.5491 1.5505 1.1111 1.107 1.1059 1.1054 1.1076 1.106 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 5 5 21 5 5 5 6 6 9 3 3 3 4 4 7 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 4 4 4 11 11 12 1 1 2 9 9 9 23 23 24 9 9 9 26 26 27 1 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 21 22 22 6 9 13 9 13 13 4 7 10 7 10 10 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 11 12 20 12 20 20 2 5 5 23 24 25 24 25 25 26 27 28 27 28 28 108.8348 113.2826 112.3655 109.978 103.2979 116.4795 106.1923 113.3441 109.2221 107.922 110.705 108.9764 111.7177 101.7753 113.7222 109.4123 107.1055 110.6705 109.6087 111.9621 110.0545 107.4429 104.0207 111.6589 108.9417 113.1288 110.9635 108.0626 105.3811 109.8781 112.5611 109.922 111.1881 107.9032 113.1755 110.0523 107.6489 109.5 108.7797 107.5052 121.0223 112.9682 125.9806 110.6084 110.4538 112.8379 107.6814 107.6764 107.3785 110.5596 110.7038 111.9491 107.7368 107.9182 107.8154 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 29 29 21 21 21 22 22 22 6 6 6 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 5 6 6 6 13 13 13 3 3 3 4 4 4 10 10 10 3 3 4 4 7 7 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 5 4 7 10 4 7 10 3 7 10 3 7 10 3 7 10 8 14 15 8 14 15 8 14 15 11 12 20 11 12 20 11 12 20 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 0.053 -178.1047 -64.163 -175.3046 63.6791 170.4384 59.2968 -61.7195 -76.5115 39.2035 156.7486 48.422 164.137 -78.3179 168.5966 -75.6884 41.8567 -21.9468 -144.2454 97.4271 -148.8895 88.8119 -29.5155 90.751 -31.5476 -149.8751 57.6717 -179.4541 -62.5726 177.3327 -59.793 57.0885 -61.5728 61.3014 178.183 74.66 -47.669 -166.9436 -42.3146 -164.6436 76.0818 -162.924 74.747 -44.5276 -176.3573 5.5938 -50.1491 131.802 62.8801 -115.1689 -4.0523 114.3234 -125.3989 117.4364 -124.1879 -3.9102 -123.1389 -4.7632 115.5145 28.8469 -89.4994 151.0829 150.2007 31.8544 -87.5634 -88.1513 153.5025 34.0847 58.4532 177.5689 -62.2346 -64.7265 54.3892 174.5857 178.0509 -62.8335 57.3631 -61.1043 179.5822 59.2547 63.9038 -55.4097 -175.7372 -178.0755 62.6111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,8,6,7,9,4,10,5,3,1,2/E:(1,2)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s3;s3;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.228437 0.000000 3.586157 2.818880 0.000000 3.143348 3.374712 2.594940 0.000000 2.408040 2.488440 1.483183 1.568661 0.000000 4.157433 4.749655 3.261265 1.545348 2.452190 0.000000 2.739748 3.680785 2.463072 2.472338 1.552375 2.476254 0.000000 3.911981 4.893863 3.296335 2.485329 2.477178 1.538831 1.535344 0.000000 4.248647 3.732158 3.024834 1.545990 2.641355 2.566776 3.867997 3.825866 0.000000 1.378578 1.208047 2.405049 2.538904 1.535543 3.770603 2.558998 3.768418 3.354980 0.000000 4.140589 3.059453 3.441926 2.549699 3.155888 3.928430 4.629027 4.988754 1.531621 3.167934 0.000000 5.332495 5.105990 4.490417 2.527771 3.970692 2.998218 4.942904 4.501255 1.536926 4.681156 2.502889 0.000000 2.744856 3.441980 3.477361 1.117633 2.182706 2.174287 2.879176 2.954046 2.175512 2.578741 2.778409 2.771861 0.000000 4.665591 5.491086 4.323766 2.192503 3.374306 1.102873 3.309417 2.194350 3.043077 4.500469 4.388727 2.939846 2.366500 0.000000 5.050024 5.283932 3.330169 2.197626 2.999935 1.104143 3.154731 2.184308 2.642015 4.438835 4.131939 2.984827 3.060560 1.764957 0.000000 3.389741 4.054147 2.494675 3.397623 2.204731 3.317532 1.105110 2.204209 4.632343 3.098006 5.339368 5.810567 3.932452 4.229367 3.751797 0.000000 2.196860 3.761126 3.333847 3.017409 2.200578 3.160270 1.107500 2.187283 4.503726 2.595114 5.084946 5.495179 3.020219 3.748964 4.029568 1.765288 0.000000 4.842199 5.624753 3.562992 3.316991 3.170991 2.189646 2.189594 1.103484 4.447631 4.568751 5.695667 5.110781 3.963593 2.857698 2.324669 2.356281 2.974560 0.000000 4.155006 5.543867 4.312580 3.167957 3.302419 2.191634 2.183682 1.104053 4.583031 4.355368 5.711880 5.045067 3.292607 2.342075 2.973044 2.867879 2.322398 1.763766 0.000000 4.900928 4.128235 2.720578 2.183092 2.880646 2.812373 4.055703 3.971653 1.118103 3.828125 2.164500 2.160134 3.099635 3.483979 2.469774 4.605246 4.892642 4.332839 4.889420 0.000000 4.397247 3.811748 1.015972 2.796602 2.073490 3.013110 2.687500 3.087718 3.130473 3.314928 3.890451 4.435018 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85944 0.94852 0.87663 1.17618 1.21249 1.08130 0.41657 0.42599 0.30056 1.13244 0.85921 0.97130 0.84046 1.10428 1.07643 1.23514 0.36500 0.21918 0.41290 1.15940 0.83090 0.84143 0.82792 1.18770 0.96996 0.90456 0.51086 0.15564 0.19803 1.17438 0.81397 0.72418 0.58257 0.83481 0.87435 0.89628 0.01964 0.02551 0.13839 1.17441 0.81384 0.73333 0.54360 0.87689 0.88156 0.79424 0.03668 0.07513 -0.08033 1.17428 0.81417 0.72355 0.62534 0.89602 0.85134 0.92013 0.15122 0.08426 0.26927 1.17426 0.81415 0.72209 0.65208 0.89667 0.82807 0.94950 0.14343 0.07340 0.27300 1.17427 0.81422 0.72234 0.61329 0.84740 0.89754 0.92439 0.07227 0.15288 0.24952 1.17433 0.81413 0.72461 0.53931 0.85746 0.86509 0.88989 0.02695 0.03654 0.12324 1.17461 0.81373 0.81262 0.21143 0.78333 0.88286 0.78560 0.15764 0.11839 0.11852 1.17420 0.81426 0.72249 0.70777 0.93408 0.87382 0.92090 0.21385 0.14774 0.24339 1.17423 0.81427 0.72567 0.69939 0.87952 0.92766 0.91268 0.15895 0.23385 0.22154 0.51244 0.25276 0.51704 0.25331 0.51757 0.26536 0.51144 0.25059 0.50954 0.22640 0.51755 0.26247 0.51681 0.26149 0.51380 0.29499 0.51051 0.22759 0.50558 0.21521 0.51431 0.27589 0.51541 0.27273 0.51377 0.22971 0.51489 0.27020 0.51480 0.26845 0.51838 0.24674 0.47127 0.14988 1.8459 1.0904 -1.0352 2.3807 -75.5330 -76.3117 -70.2168 -0.9035 7.3384 3.1636 -1.5125 -2.2912 3.8037 -0.9035 7.3384 3.1636 -34.4941 12.1947 2.9124 -1.9752 -1.5409 -17.6401 -10.1418 -7.1179 0.1805 -8.8672 -1240.9925 -1098.2561 -346.2526 44.7177 25.9198 9.5212 25.3416 0.4916 34.4984 -395.3841 -254.0873 -218.8838 28.0183 1.6515 35.7389 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,8,6,7,9,4,10,5,3,1,2/E:(1,2)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s3;s3;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315232 0.000000 3.745331 2.848450 0.000000 2.964998 3.679778 2.506845 0.000000 2.460036 2.494807 1.471609 1.574779 0.000000 4.185192 4.919153 3.042295 1.562625 2.460439 0.000000 2.987243 3.506853 2.469441 2.433441 1.561440 2.474248 0.000000 4.222116 4.830297 2.987848 2.512069 2.452614 1.560269 1.550520 0.000000 3.864773 4.144943 3.009540 1.552875 2.659338 2.603128 3.878476 3.853632 0.000000 1.405657 1.252744 2.495853 2.611189 1.543559 3.845445 2.534320 3.817377 3.387469 0.000000 3.605980 3.612944 3.534711 2.589350 3.174041 3.988309 4.625237 5.028835 1.549145 3.182940 0.000000 4.897452 5.590146 4.456083 2.542942 3.997463 3.063830 4.940665 4.578722 1.550493 4.736429 2.531293 0.000000 2.462979 3.858566 3.418052 1.108811 2.164082 2.193660 2.741771 3.009457 2.168082 2.676589 2.824794 2.764549 0.000000 4.626886 5.742957 4.121811 2.209398 3.368578 1.104876 3.222372 2.223657 3.103993 4.584428 4.484365 3.041351 2.385749 0.000000 5.043068 5.409726 3.092905 2.195676 3.018920 1.104764 3.245375 2.199346 2.651284 4.485982 4.152887 3.029533 3.057269 1.781301 0.000000 3.556232 3.583511 2.657129 3.426160 2.221778 3.421676 1.106060 2.230416 4.758102 2.924452 5.393557 5.933397 3.800493 4.226362 4.022647 0.000000 2.538505 3.718504 3.407686 2.777842 2.185665 2.965403 1.104338 2.202022 4.294645 2.638455 4.901929 5.203138 2.627032 3.407172 3.936096 1.788958 0.000000 5.036087 5.212316 2.931073 3.211868 2.941536 2.195408 2.187383 1.102521 4.320897 4.381871 5.531071 5.118041 3.927538 2.972176 2.315592 2.427064 3.072388 0.000000 4.737714 5.667129 4.070083 3.318247 3.392715 2.231374 2.205498 1.105175 4.710649 4.594473 5.902342 5.210797 3.539090 2.398527 2.935203 2.773594 2.421663 1.784967 0.000000 4.617680 4.425341 2.693430 2.166127 2.907047 2.797035 4.120655 3.941755 1.111076 3.847363 2.177742 2.162147 3.073120 3.491176 2.428831 4.847633 4.774493 4.121363 4.905208 0.000000 4.063569 2.892998 1.026440 2.788039 2.100792 3.564935 3.396011 3.852613 2.734907 2.782346 2.993806 4.228784 3.709612 4.596064 3.452096 3.652052 4.239590 3.806687 4.948459 2.261676 0.000000 4.073510 2.799650 1.026902 3.418030 2.090509 3.859049 2.695848 3.434706 4.015579 2.754965 4.383246 5.478366 4.224590 4.939600 3.942287 2.447086 3.637532 3.221819 4.442094 3.687133 1.681774 0.000000 3.169611 3.731792 4.213474 2.840058 3.491863 4.312391 4.793433 5.315986 2.198327 3.192760 1.107038 2.819647 2.625354 4.624599 4.705550 5.627441 4.817246 5.993092 6.056250 3.103682 3.843657 5.011266 0.000000 4.665513 4.501981 4.342119 3.543020 4.201920 4.793552 5.668162 5.952292 2.195474 4.231350 1.105863 2.732057 3.814675 5.229371 4.773289 6.418246 5.990249 6.374025 6.838196 2.538499 3.630294 5.183247 1.786652 0.000000 3.369050 2.738928 3.045460 2.902621 2.897578 4.340660 4.442556 5.096986 2.225061 2.636384 1.105362 3.516689 3.256738 5.028335 4.511045 5.021992 4.800721 5.497945 6.048702 2.538633 2.406429 3.721877 1.786189 1.781844 0.000000 4.646137 5.745726 5.051172 2.802086 4.292999 3.439524 5.121177 4.881259 2.199307 4.808046 2.812535 1.107588 2.563767 3.174162 3.707706 6.178868 5.146400 5.604978 5.361399 3.092619 4.913407 6.040506 2.648572 3.110938 3.852798 0.000000 5.708107 6.172655 5.101547 3.512376 4.841302 4.073071 5.922682 5.583508 2.199930 5.475079 2.744482 1.105971 3.777410 4.089853 3.854357 6.867190 6.235925 6.022524 6.262962 2.522557 4.677190 6.114716 3.137180 2.479052 3.756370 1.787814 0.000000 5.496490 6.239022 4.681219 2.806760 4.298207 2.713414 4.972846 4.270989 2.214380 5.303699 3.509547 1.104296 3.141570 2.503193 2.493748 5.963217 5.296993 4.729211 4.793012 2.508160 4.602463 5.694669 3.849376 3.746722 4.393626 1.788524 1.786049 0.000000 0.995868 2.376406 4.458627 3.900121 3.318476 5.174171 3.863803 5.180748 4.626743 1.967608 4.081439 5.655129 3.380093 5.606233 6.006951 4.273777 3.378055 5.959675 5.676324 5.377286 4.677369 4.665753 3.536209 5.055634 3.726730 5.346269 6.374934 6.346677 0.000000 1.0620454 0.8783936 0.6263814 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 28269 LenC2= 5493 LenP2D= 19100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.24D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.267005038352 -557.395656860143 -0.128651821791 -557.537912176131 -0.142255315988 -556.671448970660 0.866463205472 -557.522118383633 -0.850669412974 -557.625413345712 -0.103294962079 -557.625751576036 -0.000338230323 -557.625905980401 -0.000154404365 -557.625917699367 -0.000011718966 -557.625909800005 0.000007899362 -557.625910656465 -0.000000856460 -557.625910342849 0.000000313616 -557.625910950492 -0.000000607643 -557.625910975148 -0.000000024655 -557.625910976264 -0.000000001116 -557.625910976329 -0.000000000065 -557.625910976337 -0.000000000007 -557.625910976336 0.000000000001 -557.625910976 18 5.553787215593e+02 -2.891147568967e+03 9.831029346930e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.26228067e-01 4.28986195e-01 -4.07270962e-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 8 8 7 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 -0.005324141 0.014686195 -0.025691790 -0.014501101 -0.056876061 0.035554946 0.002709233 -0.001617723 -0.003153908 0.006676976 0.000761013 -0.004460974 -0.017695500 -0.004650860 0.005853933 0.006713434 0.003189689 -0.003051624 -0.011405569 0.002822047 -0.005986861 0.001948584 0.013987518 -0.001865213 0.000027766 -0.001548484 -0.000378747 0.010591048 0.044805036 -0.019527894 -0.002751018 -0.006070877 0.007407365 0.003388855 0.001626722 0.002513472 0.000571504 0.000522351 0.004126465 0.001643789 0.000064950 0.000226178 0.000905201 -0.002018300 0.002677759 0.001024775 -0.004221846 0.001601168 0.004145291 -0.001515660 0.003273302 0.000831525 0.001271598 0.000796160 0.000031089 0.000456357 -0.000546920 -0.001197786 0.000468649 -0.004142627 0.003789916 0.010851976 0.006184716 -0.002286800 -0.010273526 0.002404090 -0.000636982 -0.000084972 -0.007515864 0.005918754 -0.003473938 0.002576252 -0.001806135 -0.000969549 0.000419080 -0.001830188 -0.001320960 -0.007306384 0.002992337 -0.004875921 0.003336791 0.002896579 0.006364892 0.000543984 0.002628565 -0.002360318 0.004133144 0.056876061 0.010624995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -557.641950211145 -557.642140947178 -0.000190736034 -557.642136171904 0.000004775274 -557.642142162435 -0.000005990531 -557.641988644749 0.000153517686 -557.641989180271 -0.000000535522 -557.641989155454 0.000000024817 -557.641989254139 -0.000000098686 -557.641989263965 -0.000000009826 -557.641989265085 -0.000000001120 -557.641989265225 -0.000000000141 -557.641989265217 0.000000000009 -557.641989265 12 5.548395045155e+02 -2.878053777697e+03 9.769594298762e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809395 -18.765116 -13.975639 -10.029929 -9.950905 -9.900745 -9.899614 -9.896022 -9.885498 -9.883128 -9.879390 -9.879135 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1.004852 1.017431 1.020736 1.037015 1.065072 1.084378 1.102644 1.117168 1.150861 1.161653 1.164949 1.185994 1.201104 1.219904 1.264146 1.265002 1.299950 1.359303 1.463391 1.512270 1.532186 1.649602 1.747421 22.415883 22.515875 22.588151 22.632480 22.634165 22.659180 22.688862 22.701695 22.707377 31.524324 41.474229 41.556292 29.115957 29.116894 22.048311 15.955932 15.959056 15.959394 15.957765 15.956685 15.958139 15.957681 15.956514 15.956851 2.504683 2.849832 1.671053 1.491987 1.359416 1.571941 1.420225 1.350601 1.757771 1.503522 1.413621 1.273937 1.304398 1.180750 1.411673 2.096085 1.235079 1.449844 1.206807 1.167746 1.369541 1.613673 1.128161 1.109661 1.473787 1.246753 1.295830 1.299185 1.735054 1.500735 1.454389 1.498738 1.404584 2.422468 1.747044 2.302498 1.514210 1.266332 1.019153 1.121824 1.189577 1.229926 1.206047 1.272096 1.179995 1.255604 2.200293 1.174067 1.058521 1.250157 1.131316 1.213675 1.402206 1.451834 1.381460 1.230667 1.383334 1.505068 1.335119 1.334732 1.597115 1.588465 1.208548 1.566133 1.542472 2.083704 1.670764 1.565622 1.461953 1.566455 1.407409 1.473182 1.554028 1.654785 1.903918 1.779325 1.941404 2.100275 2.610763 2.271370 2.603695 2.346168 2.116714 2.577363 2.352857 2.170029 2.059662 2.301620 1.935143 1.996381 2.678799 2.006436 2.098426 2.184291 2.370402 2.479659 2.290390 2.255416 2.553507 2.607447 2.912111 2.788489 2.912217 2.995958 3.040857 2.908993 3.101870 3.026589 3.017910 2.710866 3.030257 2.641194 2.639983 3.002162 2.727818 2.699750 2.725521 2.670297 2.705076 2.650129 2.761786 2.776503 2.733688 2.811177 3.086881 3.084631 3.696200 3.009265 4.837006 5.220652 57.409952 57.410359 57.411377 57.407699 57.402335 57.397736 57.383163 57.382448 57.377093 80.071556 105.852566 105.840161 5.548395045155D+02 PT4050.500S 2017-12-19T05:13:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N 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 -0.429977 -0.216350 -0.586407 -0.084075 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13237 0.85936 0.95283 0.89043 1.19847 1.18246 1.06333 0.43619 0.41662 0.29409 1.13253 0.85915 0.97552 0.85219 1.06662 1.08657 1.22352 0.32188 0.32638 0.39571 1.15932 0.83105 0.82969 0.81925 1.06007 1.10538 0.90948 0.31740 0.38107 0.18863 1.17439 0.81400 0.72542 0.58153 0.82184 0.87205 0.90500 -0.00169 0.01325 0.12872 1.17442 0.81387 0.73085 0.54785 0.87957 0.86751 0.79819 0.05957 0.03648 -0.07109 1.17431 0.81420 0.72365 0.63480 0.88778 0.84050 0.92435 0.16354 0.08546 0.22761 1.17433 0.81411 0.72632 0.64667 0.89726 0.82603 0.92592 0.16707 0.08048 0.27054 1.17431 0.81422 0.72435 0.62134 0.83091 0.88916 0.93105 0.07239 0.15225 0.20009 1.17434 0.81412 0.72272 0.57433 0.85272 0.85558 0.89853 0.04098 0.03609 0.13846 1.17475 0.81367 0.81144 0.27661 0.80599 0.82015 0.77534 0.15801 0.16302 0.10621 1.17425 0.81429 0.72244 0.71305 0.91567 0.87307 0.91788 0.20865 0.15098 0.23828 1.17426 0.81428 0.72377 0.70870 0.87491 0.92245 0.90311 0.16144 0.23884 0.21020 0.51453 0.23950 0.51669 0.27558 0.51534 0.25928 0.51453 0.25621 0.51298 0.25086 0.51507 0.25214 0.51526 0.28510 0.51617 0.27173 0.50169 0.22530 0.50126 0.22356 0.50968 0.27830 0.51074 0.27586 0.51399 0.25408 0.51026 0.28225 0.51111 0.27791 0.51372 0.24985 0.47304 0.14857 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 O O N 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 -0.426135 -0.240073 -0.601328 -0.034516 0.162773 -0.476207 -0.528736 -0.410071 -0.107879 0.094809 -0.728542 -0.731959 0.245968 0.207732 0.225380 0.229260 0.236166 0.232792 0.199633 0.212105 0.273003 0.275188 0.212022 0.213404 0.231926 0.207482 0.210978 0.236434 0.378389 0.00000 1.87557498e-01 7.04858341e-02 -4.02920176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4767 0.1792 -1.0241 1.1438 -74.8325 -74.3674 -72.1222 -3.1679 3.3071 1.9268 -1.0584 -0.5934 1.6518 -3.1679 3.3071 1.9268 -28.2779 -2.9680 2.5811 -8.4441 5.1529 -9.7255 -19.8616 -10.2720 -9.7070 -15.3635 -1313.8861 -1078.2695 -364.4649 6.1938 49.0340 18.7370 6.1149 3.6674 -0.3973 -391.8470 -251.1016 -226.4765 32.3500 25.2341 20.4048 0 -557.6419893 8.787E-9 6.609E-5 -0.786921,-0.4411661,1.2280871,-2.3552274,2.4587834,1.4325126 C01 [X(C9H17N1O2)] 0.1875575 0.0704858 -0.4029202 @ -0.000024470 0.000028100 -0.000060030 -0.000020196 0.000113643 -0.000088483 0.000153048 -0.000002121 -0.000042852 0.000071258 0.000099713 0.000032748 -0.000133409 -0.000182678 -0.000154034 -0.000105480 0.000012315 0.000046146 -0.000149068 0.000184267 -0.000081359 0.000080407 0.000013198 -0.000067764 0.000118883 0.000057847 0.000035036 0.000115921 -0.000119793 0.000123397 -0.000014974 -0.000006354 -0.000034698 -0.000039511 -0.000046747 0.000047853 -0.000026643 0.000015835 0.000030384 0.000020465 -0.000026003 -0.000018910 -0.000004764 0.000022892 0.000048578 0.000032401 -0.000001815 0.000041655 0.000073973 -0.000067219 0.000047510 -0.000036003 0.000011692 0.000034704 0.000004495 -0.000025480 0.000019768 0.000011992 -0.000030562 -0.000064979 -0.000008416 -0.000045403 -0.000028967 -0.000187096 0.000036653 0.000051780 0.000011891 0.000002646 0.000014883 0.000015185 -0.000024499 0.000018166 0.000038712 0.000019070 -0.000003897 0.000018172 0.000011652 0.000038408 0.000001724 -0.000010987 0.000026910 -0.000014351 -0.000012634 0.000019147 -0.000004145 -0.000027226 -0.000031100 154.10179999999997 AuxInfo=1/0/N:11,12,8,6,7,9,4,10,5,3,1,2/E:(1,2)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s3;s3;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000233809 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,12,8,6,7,9,4,10,5,3,1,2/E:(1,2)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s3;s3;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19639.inp" -scrdir="/scratch/" chk=000233809-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233809 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 16 16 14 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 14.0030740 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 2 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 (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| 0.000411 0.000095 0.026244 0.008840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.719726e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.6128330048 154 356 154 47 47 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 29 29 29 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,8,6,7,9,4,10,5,3,1,2/E:(1,2)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s3;s3;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315232 0.000000 3.745331 2.848451 0.000000 2.964999 3.679778 2.506845 0.000000 2.460037 2.494808 1.471609 1.574779 0.000000 4.185193 4.919153 3.042295 1.562625 2.460438 0.000000 2.987244 3.506854 2.469440 2.433441 1.561440 2.474247 0.000000 4.222116 4.830297 2.987848 2.512069 2.452613 1.560270 1.550520 0.000000 3.864774 4.144944 3.009541 1.552875 2.659339 2.603129 3.878477 3.853632 0.000000 1.405657 1.252744 2.495853 2.611190 1.543559 3.845445 2.534321 3.817377 3.387470 0.000000 3.605980 3.612945 3.534711 2.589350 3.174041 3.988309 4.625237 5.028835 1.549145 3.182940 0.000000 4.897452 5.590146 4.456083 2.542942 3.997462 3.063830 4.940665 4.578722 1.550493 4.736429 2.531293 0.000000 2.462980 3.858566 3.418051 1.108811 2.164082 2.193660 2.741771 3.009457 2.168082 2.676590 2.824793 2.764548 0.000000 4.626887 5.742957 4.121811 2.209398 3.368578 1.104876 3.222372 2.223658 3.103993 4.584429 4.484365 3.041352 2.385750 0.000000 5.043069 5.409726 3.092905 2.195676 3.018920 1.104765 3.245376 2.199347 2.651284 4.485982 4.152887 3.029533 3.057269 1.781301 0.000000 3.556233 3.583511 2.657128 3.426160 2.221778 3.421676 1.106059 2.230416 4.758102 2.924452 5.393556 5.933397 3.800493 4.226362 4.022647 0.000000 2.538506 3.718504 3.407685 2.777842 2.185664 2.965402 1.104338 2.202022 4.294645 2.638455 4.901929 5.203137 2.627032 3.407172 3.936096 1.788958 0.000000 5.036088 5.212317 2.931073 3.211868 2.941537 2.195409 2.187383 1.102521 4.320898 4.381872 5.531072 5.118042 3.927538 2.972176 2.315593 2.427064 3.072388 0.000000 4.737714 5.667129 4.070082 3.318246 3.392714 2.231373 2.205498 1.105175 4.710648 4.594473 5.902342 5.210797 3.539089 2.398526 2.935204 2.773594 2.421662 1.784967 0.000000 4.617680 4.425341 2.693431 2.166128 2.907047 2.797036 4.120655 3.941755 1.111076 3.847364 2.177742 2.162147 3.073120 3.491176 2.428831 4.847633 4.774492 4.121364 4.905208 0.000000 4.063569 2.892998 1.026441 2.788039 2.100793 3.564935 3.396010 3.852612 2.734907 2.782346 2.993806 4.228784 3.709612 4.596064 3.452095 3.652052 4.239589 3.806687 4.948459 2.261676 0.000000 4.073511 2.799651 1.026903 3.418030 2.090510 3.859050 2.695847 3.434706 4.015580 2.754966 4.383247 5.478366 4.224591 4.939600 3.942287 2.447086 3.637532 3.221820 4.442094 3.687133 1.681774 0.000000 3.169612 3.731792 4.213474 2.840058 3.491863 4.312391 4.793433 5.315985 2.198327 3.192760 1.107037 2.819646 2.625354 4.624599 4.705550 5.627441 4.817246 5.993092 6.056250 3.103682 3.843657 5.011266 0.000000 4.665513 4.501981 4.342119 3.543019 4.201920 4.793552 5.668162 5.952292 2.195473 4.231350 1.105863 2.732057 3.814675 5.229371 4.773288 6.418246 5.990248 6.374025 6.838196 2.538499 3.630295 5.183247 1.786651 0.000000 3.369050 2.738927 3.045460 2.902621 2.897577 4.340660 4.442556 5.096985 2.225062 2.636383 1.105362 3.516690 3.256738 5.028335 4.511044 5.021991 4.800720 5.497945 6.048701 2.538633 2.406429 3.721877 1.786190 1.781844 0.000000 4.646137 5.745727 5.051172 2.802086 4.292999 3.439524 5.121177 4.881259 2.199307 4.808046 2.812535 1.107588 2.563767 3.174163 3.707706 6.178868 5.146400 5.604978 5.361399 3.092620 4.913407 6.040506 2.648571 3.110938 3.852798 0.000000 5.708107 6.172655 5.101547 3.512375 4.841302 4.073071 5.922682 5.583509 2.199929 5.475080 2.744482 1.105971 3.777410 4.089853 3.854357 6.867190 6.235925 6.022524 6.262961 2.522557 4.677190 6.114716 3.137179 2.479051 3.756370 1.787815 0.000000 5.496490 6.239022 4.681219 2.806760 4.298207 2.713414 4.972847 4.270990 2.214380 5.303700 3.509547 1.104296 3.141569 2.503193 2.493748 5.963217 5.296993 4.729212 4.793012 2.508160 4.602463 5.694669 3.849375 3.746722 4.393626 1.788524 1.786049 0.000000 0.995867 2.376406 4.458627 3.900121 3.318476 5.174171 3.863804 5.180748 4.626743 1.967608 4.081438 5.655128 3.380094 5.606233 6.006951 4.273777 3.378056 5.959676 5.676324 5.377286 4.677369 4.665754 3.536209 5.055633 3.726730 5.346269 6.374934 6.346676 0.000000 C9H17NO2 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,8,6,7,9,4,10,5,3,1,2/E:(1,2)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s9;s4;s6;s6;s7;s7;s8;s8;s9;s3;s3;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0620453 0.8783935 0.6263813 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= 28269 LenC2= 5493 LenP2D= 19100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.24D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.284051193153 -557.408170333803 -0.124119140650 -557.525429006542 -0.117258672739 -556.320281635573 1.205147370969 -557.492051938664 -1.171770303092 -557.640639862179 -0.148587923514 -557.641541752209 -0.000901890030 -557.641939088122 -0.000397335913 -557.641958320490 -0.000019232368 -557.642013250716 -0.000054930227 -557.642012610096 0.000000640620 -557.642013691215 -0.000001081119 -557.642013806213 -0.000000114998 -557.642013851816 -0.000000045603 -557.642013853335 -0.000000001519 -557.642013853390 -0.000000000055 -557.642013853396 -0.000000000006 -557.642013853 17 5.548395416234e+02 -2.878053883203e+03 9.769594947213e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098388. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.59D-15 1.11D-09 XBig12= 1.09D+02 2.95D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.59D-15 1.11D-09 XBig12= 2.00D+01 1.10D+00. 87 vectors produced by pass 2 Test12= 5.59D-15 1.11D-09 XBig12= 4.87D-02 3.85D-02. 87 vectors produced by pass 3 Test12= 5.59D-15 1.11D-09 XBig12= 1.63D-05 3.50D-04. 42 vectors produced by pass 4 Test12= 5.59D-15 1.11D-09 XBig12= 7.73D-10 2.76D-06. 3 vectors produced by pass 5 Test12= 5.59D-15 1.11D-09 XBig12= 3.33D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 393 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.683 2.548 112.593 -1.494 -0.818 96.644 168.386 12.284 171.103 -8.696 -6.719 184.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1367.900S 2017-12-19T05:19:15.000+01:00 -18.80939 -18.76512 -13.97564 -10.02992 -9.95089 -9.90074 -9.89961 -9.89602 -9.88551 -9.88313 -9.87939 -9.87913 -1.01439 -0.93350 -0.82184 -0.74064 -0.70970 -0.65143 -0.63043 -0.60941 -0.57079 -0.52583 -0.50928 -0.49308 -0.45905 -0.44347 -0.42229 -0.40900 -0.39335 -0.38694 -0.38076 -0.36530 -0.35904 -0.34735 -0.34519 -0.33194 -0.32389 -0.30624 -0.30087 -0.29015 -0.28014 -0.27781 -0.26911 -0.26868 -0.26106 -0.22997 -0.18844 -0.05137 0.03406 0.05758 0.08729 0.09400 0.10397 0.10901 0.11885 0.12005 0.12568 0.13592 0.14203 0.14724 0.15240 0.16632 0.16893 0.17640 0.18217 0.19177 0.19504 0.20335 0.20911 0.21072 0.22244 0.23370 0.24742 0.25244 0.26215 0.27309 0.28978 0.29175 0.29692 0.31152 0.31616 0.32545 0.34513 0.34738 0.35406 0.35982 0.37840 0.40105 0.40752 0.42291 0.43411 0.44127 0.46211 0.46878 0.49584 0.50223 0.50518 0.52384 0.52839 0.54798 0.55122 0.58237 0.59856 0.61253 0.64435 0.68062 0.70155 0.74977 0.76209 0.78953 0.80387 0.82805 0.83967 0.86662 0.89473 0.91514 0.93900 0.96377 0.97822 1.00486 1.01743 1.02074 1.03702 1.06507 1.08438 1.10264 1.11717 1.15086 1.16166 1.16495 1.18598 1.20110 1.21990 1.26415 1.26500 1.29996 1.35931 1.46337 1.51228 1.53218 1.64962 1.74743 22.41589 22.51588 22.58815 22.63248 22.63417 22.65918 22.68887 22.70170 22.70738 31.52433 41.47424 41.55629 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 O O N 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 -0.426204 -0.240121 -0.601336 -0.034468 0.162774 -0.476226 -0.528943 -0.409937 -0.107940 0.094998 -0.728569 -0.731859 0.245900 0.207732 0.225379 0.229305 0.236215 0.232791 0.199631 0.212123 0.272986 0.275185 0.212033 0.213426 0.231907 0.207464 0.210954 0.236412 0.378385 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.047818 -0.240121 -0.053165 0.211432 0.162774 -0.043115 -0.063423 0.022485 0.104184 0.094998 -0.071203 -0.077029 0.00000 1.81687081e-01 7.42225814e-02 -4.04868274e-01 1.11682753e+02 2.54833029e+00 1.12593008e+02 -1.49415077e+00 -8.18418167e-01 9.66437212e+01 -4.1222 -0.0004 -0.0003 0.0003 8.1865 19.3064 57.2748 66.1817 98.3752 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.2276 65.8677 98.3506 126.3054 150.9935 186.1842 210.8432 219.6516 240.3394 245.9330 276.9792 314.2606 337.5304 376.9152 387.2404 448.8508 474.8765 496.2452 586.2757 615.0481 636.4384 695.7315 704.6590 731.8312 804.6446 846.2720 875.8872 918.8685 921.4232 925.8724 955.3990 965.0851 983.3721 1027.6491 1028.5593 1041.5472 1058.0793 1108.3725 1119.3455 1154.5871 1178.3372 1189.7231 1222.1711 1230.3094 1257.9704 1275.4197 1284.5570 1294.7194 1307.0954 1315.1257 1319.0779 1328.5988 1345.6083 1378.5932 1397.1351 1457.9793 1466.7252 1470.0810 1473.9736 1480.1741 1484.1381 1493.7658 1633.2915 1654.8714 2958.8504 2969.5657 2972.3964 2993.0505 3000.6839 3004.1978 3021.6593 3054.7640 3059.5569 3066.8013 3067.7719 3068.2707 3078.8755 3090.8800 3440.4305 3503.0030 3555.4209 7.7400 2.4682 2.9078 2.3223 3.1191 2.4422 1.4515 1.0710 1.3017 1.9643 2.7058 2.3023 4.0822 2.8953 2.7019 2.8034 2.8510 3.9697 1.3182 2.9974 2.6157 2.2617 4.2711 1.4555 1.7293 2.6064 1.7011 1.2588 2.5327 2.5791 1.7851 1.9691 1.8174 2.5362 2.3950 2.1793 1.6802 1.9148 2.1382 2.2338 1.8593 1.4780 1.8611 1.2522 1.3586 1.8469 1.7403 1.4524 1.4180 1.3626 1.3413 1.3936 1.4952 1.2073 1.2078 1.0788 1.0747 1.0609 1.0519 1.0790 1.0641 1.0509 6.0682 1.1609 1.0820 1.0359 1.0363 1.0833 1.0601 1.0596 1.0644 1.1026 1.0994 1.0999 1.1025 1.0990 1.0986 1.1039 1.0456 1.0641 1.0952 0.0149 0.0063 0.0166 0.0218 0.0419 0.0499 0.0380 0.0304 0.0443 0.0700 0.1223 0.1340 0.2740 0.2423 0.2387 0.3328 0.3788 0.5760 0.2670 0.6681 0.6242 0.6450 1.2495 0.4593 0.6597 1.0998 0.7689 0.6262 1.2669 1.3026 0.9600 1.0805 1.0355 1.5780 1.4928 1.3929 1.1083 1.3859 1.5784 1.7545 1.5211 1.2326 1.6379 1.1168 1.2667 1.7701 1.6919 1.4344 1.4274 1.3885 1.3751 1.4494 1.5951 1.3519 1.3891 1.3512 1.3622 1.3508 1.3465 1.3929 1.3810 1.3816 9.5376 1.8732 5.5812 5.3821 5.3947 5.7180 5.6237 5.6344 5.7257 6.0621 6.0636 6.0949 6.1130 6.0959 6.1358 6.2137 7.2921 7.6930 8.1570 2.2594 0.6161 0.0190 0.2216 1.2855 0.8718 19.4409 12.1264 4.1085 13.8825 3.9221 0.5793 16.3433 10.3747 1.5497 5.1236 3.4863 16.9997 105.6113 2.2316 8.1641 87.2762 37.2471 108.1529 3.7029 12.6385 4.2925 2.4670 1.7936 16.9260 12.0941 15.4334 18.8564 4.2203 52.0471 112.9024 14.8859 2.1720 0.1282 1.4019 6.8224 2.5373 2.3471 3.4027 2.1704 7.8458 1.4948 0.1743 3.2347 2.1679 1.3289 2.9708 1.6077 16.9404 17.0203 1.5373 15.1602 4.8756 3.1551 4.5260 3.5418 24.2391 160.4059 120.0288 10.2357 30.4112 30.9024 11.8416 15.1177 63.3531 51.7441 5.0255 2.7836 46.0914 34.5376 36.2982 43.5461 62.4620 0.6356 13.3764 0.9281 8 8 7 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 0.34 -0.30 0.07 -0.33 0.28 0.02 0.02 0.00 0.02 0.00 0.03 0.02 0.02 -0.01 0.02 -0.02 0.03 0.12 -0.02 -0.02 0.02 -0.04 0.01 0.00 0.01 -0.02 -0.07 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