Gaussian 09 GINC-KIMIK2034 CBGUSER 000221367 EM64L-G09RevD.01 5-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 170.10449999999997 0 1 AuxInfo=1/0/N:12,13,10,8,9,6,7,11,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,11.4,12.1,13.1/rA:30O1O1N4NNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s4s6;s4s7;s3;s2s4s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-850.inp" -scrdir="/scratch/" chk=000221367.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 000221367 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 16 16 14 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 3 11 6 7 10 8 9 11 11 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.2963 1.2285 1.5434 1.5389 1.5281 1.4944 1.4953 1.4659 1.389 1.4813 1.4776 1.5381 1.11 1.1071 1.5369 1.1131 1.1093 1.1085 1.1212 1.1189 1.1106 1.1016 1.0946 1.1023 1.1017 1.1092 1.1024 1.1032 1.1031 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 1 1 6 6 7 8 8 9 11 11 12 3 3 3 8 8 14 3 3 3 9 9 16 4 4 4 6 6 18 4 4 4 7 7 20 3 3 3 22 22 23 2 2 4 5 5 5 25 25 26 5 5 5 28 28 29 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 7 10 7 10 10 9 11 11 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 4 5 5 25 26 27 26 27 27 28 29 30 29 30 30 110.6531 111.2741 110.3957 108.2583 107.9933 108.1572 110.0805 113.307 112.9618 118.6176 124.1169 116.1717 109.3781 108.0624 110.1507 109.6101 111.3052 108.2685 109.9242 110.4352 108.2931 110.0265 109.7358 108.3886 112.553 110.0655 107.006 110.3837 108.9859 107.6662 113.1852 106.7013 109.3099 109.5761 109.9192 107.9784 109.5513 112.729 109.3092 109.7304 105.8256 109.4607 122.8126 121.2523 115.935 110.0351 110.241 111.4551 108.283 109.1222 107.6172 110.1658 111.0517 111.5378 108.4351 108.3779 107.1509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 22 23 24 22 23 24 22 23 24 6 18 19 6 18 19 7 20 21 7 20 21 2 5 2 5 2 4 2 4 25 26 27 25 26 27 28 29 30 28 29 30 4 18 19 4 18 19 4 18 19 4 20 21 4 20 21 4 20 21 63.1404 -56.1292 -174.2213 -59.045 -178.3146 63.5933 -175.9281 64.8023 -53.2898 -63.7759 174.6382 56.1004 58.0287 -63.5572 177.905 174.8061 53.2201 -65.3177 57.6476 -179.8607 -57.8881 -63.4442 59.0475 -178.9799 179.6072 -57.9012 64.0715 -55.4664 -179.0541 64.2298 72.106 -51.4818 -168.1979 54.452 -66.1489 177.3259 -73.3114 166.0877 49.5625 -100.2482 79.8299 25.8058 -154.1161 -3.223 176.7003 -170.7867 9.1366 133.0083 13.6438 -105.7961 -58.4502 -177.8146 62.7455 -108.8854 130.9605 11.5142 83.2745 -36.8796 -156.3259 58.99 -177.5993 -59.5514 177.2988 -59.2905 58.7574 -62.957 60.4537 178.5015 -56.9516 62.0031 -179.4873 64.8781 -176.1671 -57.6576 -175.9468 -56.992 61.5175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5983 LenP2D= 20406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.80D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00228 0.00350 0.00519 0.00655 0.00692 0.00838 0.01257 0.01722 0.02253 0.02769 0.03283 0.04390 0.04562 0.04909 0.04997 0.05108 0.05494 0.05587 0.05999 0.06175 0.06287 0.06330 0.06920 0.07227 0.07290 0.07425 0.07475 0.07527 0.07572 0.08369 0.08600 0.08997 0.09139 0.09394 0.12433 0.13745 0.15442 0.15613 0.15932 0.15993 0.16010 0.16038 0.16078 0.16087 0.16211 0.16822 0.17563 0.20554 0.21586 0.23669 0.24293 0.24984 0.25873 0.26986 0.27483 0.27913 0.28892 0.30917 0.31545 0.31835 0.32012 0.32275 0.32534 0.32614 0.32673 0.32683 0.32785 0.32938 0.33028 0.33294 0.33338 0.33411 0.33457 0.33488 0.33572 0.33930 0.34392 0.34826 0.35322 0.42203 0.51554 0.54894 0.86449 RFO step: Lambda=-1.13026830D-07. 1 2 3 0.00132275 0.00000187 0.00000000 0.00000250 0.00000177 0.00000177 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 A56 A57 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 2.70521 2.41282 2.91785 2.92126 2.86575 2.80702 2.80210 2.67597 2.64836 2.78011 2.78113 2.90919 2.08292 2.09211 2.90161 2.08835 2.08192 2.07911 2.08752 2.08597 2.07997 2.07874 2.09004 2.07845 2.09088 2.07878 2.09610 2.09544 2.09458 2.08026 1.90957 1.92131 1.91036 1.89235 1.91610 1.91405 1.95350 2.12486 2.03379 2.06059 2.15737 2.02424 1.89891 1.84277 1.91163 1.93095 1.94546 1.93100 1.89687 1.91716 1.84108 1.93492 1.93480 1.93635 1.93059 1.93341 1.90739 1.90124 1.87485 1.91543 1.94609 1.89282 1.90200 1.88724 1.90595 1.92993 1.86974 1.94766 1.86520 1.93925 1.90328 1.93582 2.12922 2.13173 2.02199 1.92147 1.90141 1.94319 1.91750 1.89466 1.88525 1.96014 1.91080 1.91860 1.88027 1.90374 1.88862 1.03951 -1.03357 -3.11320 -1.05619 -3.12927 1.07429 3.13628 1.06319 -1.01643 -1.04592 3.11761 1.02972 1.04243 -1.07722 3.11808 3.13444 1.01479 -1.07310 1.01864 -3.13832 -1.01930 -1.07764 1.04858 -3.11559 3.12810 -1.02886 1.09016 -1.00110 -3.11114 1.05957 1.52282 -0.58722 -2.69970 0.99735 -1.07870 3.10253 -1.56134 2.64580 0.54384 -2.29678 0.86841 0.20073 -2.91726 0.18593 -2.97930 -2.63935 0.47860 2.40271 0.29896 -1.77835 -1.03121 -3.13497 1.07091 -2.07945 2.11589 0.04349 1.37245 -0.71540 -2.78779 1.03117 -3.12297 -1.04926 3.04804 -1.10610 0.96760 -1.07864 1.05040 3.12410 -1.01289 1.06648 -3.11576 1.09586 -3.10796 -1.00701 -3.02868 -0.94931 1.15164 -0.00008 0.00007 0.00000 -0.00003 -0.00010 0.00000 -0.00001 -0.00009 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00020 0.00021 0.00035 0.00017 -0.00026 0.00017 0.00004 -0.00009 -0.00021 -0.00001 -0.00010 -0.00005 0.00000 -0.00003 0.00002 -0.00002 0.00001 -0.00005 0.00008 0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00008 0.00003 -0.00001 -0.00018 -0.00003 0.00010 -0.00027 -0.00010 -0.00001 0.00000 0.00036 -0.00005 -0.00027 -0.00004 -0.00007 0.00013 0.00025 -0.00002 -0.00011 -0.00003 -0.00004 0.00005 0.00005 0.00007 -0.00013 0.00009 -0.00015 0.00034 -0.00023 0.00007 0.00000 -0.00005 0.00005 -0.00007 -0.00001 0.00008 0.00005 0.00012 0.00018 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-0.00017 -0.00016 -0.00027 -0.00010 0.00031 0.00035 0.00040 0.00028 0.00032 0.00037 0.00011 0.00015 0.00020 -0.00042 -0.00036 -0.00041 -0.00052 -0.00046 -0.00051 -0.00028 -0.00022 -0.00027 -0.00037 -0.00089 -0.00085 -0.00127 -0.00179 -0.00175 0.00024 0.00030 0.00027 0.00100 0.00107 0.00103 0.00026 0.00060 -0.00067 -0.00033 -0.00057 -0.00091 -0.00094 -0.00128 0.00381 0.00381 0.00387 0.00424 0.00423 0.00429 0.00099 0.00087 0.00108 0.00060 0.00049 0.00070 0.00037 0.00086 0.00078 0.00024 0.00073 0.00065 0.00040 0.00090 0.00082 -0.00037 -0.00050 -0.00044 -0.00033 -0.00047 -0.00041 -0.00036 -0.00050 -0.00044 2.70485 2.41304 2.91822 2.92135 2.86536 2.80717 2.80209 2.67573 2.64817 2.78012 2.78102 2.90913 2.08295 2.09208 2.90167 2.08835 2.08193 2.07909 2.08757 2.08598 2.07999 2.07876 2.09008 2.07849 2.09083 2.07877 2.09610 2.09544 2.09458 2.08028 1.90964 1.92133 1.91047 1.89216 1.91602 1.91414 1.95326 2.12484 2.03355 2.06057 2.15767 2.02407 1.89868 1.84267 1.91163 1.93119 1.94563 1.93090 1.89683 1.91723 1.84105 1.93488 1.93491 1.93629 1.93065 1.93364 1.90718 1.90151 1.87453 1.91539 1.94601 1.89273 1.90209 1.88727 1.90597 1.92996 1.86993 1.94781 1.86542 1.93912 1.90309 1.93558 2.12906 2.13159 2.02227 1.92120 1.90157 1.94327 1.91756 1.89481 1.88508 1.96017 1.91089 1.91864 1.88029 1.90378 1.88838 1.03922 -1.03397 -3.11343 -1.05642 -3.12960 1.07413 3.13611 1.06293 -1.01653 -1.04561 3.11796 1.03012 1.04272 -1.07690 3.11845 3.13455 1.01493 -1.07290 1.01822 -3.13868 -1.01971 -1.07817 1.04812 -3.11609 3.12782 -1.02908 1.08990 -1.00147 -3.11203 1.05871 1.52156 -0.58901 -2.70145 0.99759 -1.07839 3.10280 -1.56034 2.64686 0.54487 -2.29652 0.86901 0.20006 -2.91759 0.18536 -2.98021 -2.64029 0.47732 2.40653 0.30277 -1.77448 -1.02698 -3.13073 1.07520 -2.07846 2.11676 0.04457 1.37305 -0.71491 -2.78710 1.03154 -3.12211 -1.04849 3.04828 -1.10537 0.96826 -1.07824 1.05130 3.12492 -1.01326 1.06598 -3.11620 1.09552 -3.10843 -1.00742 -3.02905 -0.94981 1.15120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000018 0.008666 0.001323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.038352e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 3 11 6 7 10 8 9 11 11 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4315 1.2768 1.5441 1.5459 1.5165 1.4854 1.4828 1.4161 1.4015 1.4712 1.4717 1.5395 1.1022 1.1071 1.5355 1.1051 1.1017 1.1002 1.1047 1.1038 1.1007 1.1 1.106 1.0999 1.1064 1.1 1.1092 1.1089 1.1084 1.1008 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 1 1 6 6 7 8 8 9 11 11 12 3 3 3 8 8 14 3 3 3 9 9 16 4 4 4 6 6 18 4 4 4 7 7 20 3 3 3 22 22 23 2 2 4 5 5 5 25 25 26 5 5 5 28 28 29 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 7 10 7 10 10 9 11 11 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 4 5 5 25 26 27 26 27 27 28 29 30 29 30 30 109.4104 110.0832 109.4557 108.4239 109.7847 109.667 111.9273 121.7456 116.5278 118.0633 123.6085 115.9803 108.7998 105.583 109.5281 110.6355 111.4667 110.6379 108.6829 109.8451 105.4863 110.8627 110.8559 110.9449 110.6148 110.7764 109.2852 108.9331 107.4207 109.7459 111.5027 108.4505 108.9766 108.1307 109.203 110.577 107.1285 111.5924 106.8679 111.111 109.0498 110.9141 121.9952 122.1392 115.8513 110.0924 108.9429 111.3364 109.8647 108.556 108.0168 112.308 109.4806 109.9279 107.7313 109.0762 108.2097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 22 23 24 22 23 24 22 23 24 6 18 19 6 18 19 7 20 21 7 20 21 2 5 2 5 2 4 2 4 25 26 27 25 26 27 28 29 30 28 29 30 4 18 19 4 18 19 4 18 19 4 20 21 4 20 21 4 20 59.5594 -59.2194 -178.3732 -60.515 -179.2938 61.5524 179.6953 60.9166 -58.2373 -59.9266 178.6259 58.9988 59.7271 -61.7203 178.6526 179.5904 58.1429 -61.4842 58.3639 -179.8123 -58.4015 -61.7445 60.0792 -178.5099 179.2271 -58.9491 62.4617 -57.3586 -178.2551 60.7086 87.2514 -33.6451 -154.6814 57.1441 -61.8048 177.7621 -89.4582 151.5929 31.1599 -131.5959 49.7564 11.5012 -167.1466 10.6528 -170.7016 -151.2238 27.4218 137.6654 17.1291 -101.8921 -59.0841 -179.6204 61.3584 -119.1436 121.2317 2.4921 78.6355 -40.9892 -159.7288 59.0818 -178.933 -60.1184 174.6399 -63.3749 55.4397 -61.8018 60.1835 178.998 -58.0346 61.1046 -178.5198 62.7879 -178.0729 -57.6974 -173.5308 -54.3916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10449999999997 AuxInfo=1/0/N:12,13,10,8,9,6,7,11,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,11.4,12.1,13.1/rA:30O1O1N4NNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s4s6;s4s7;s3;s2s4s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.867110 0.000000 1.296312 3.822812 0.000000 3.474680 2.368526 2.972541 0.000000 5.728104 2.282328 4.976362 2.420568 0.000000 2.339588 3.434941 1.543353 2.522325 4.047489 0.000000 2.344415 2.968481 1.538907 2.531268 4.504812 2.497680 0.000000 2.879414 3.296676 2.514557 1.494391 3.152587 1.538106 2.913790 0.000000 2.901796 2.788021 2.518379 1.495253 3.688934 2.911401 1.536891 2.450177 0.000000 2.323001 4.584459 1.528133 4.344074 6.054909 2.484795 2.483766 3.847610 3.849776 0.000000 4.604154 1.228508 3.770931 1.465915 1.388972 3.123083 3.140587 2.472975 2.468785 4.843192 0.000000 6.989612 2.748031 6.089503 3.789069 1.481336 5.158601 5.522859 4.511361 4.890224 6.962713 2.468716 0.000000 6.118914 3.645139 5.637344 2.867549 1.477552 4.633940 5.331860 3.369617 4.248411 6.890222 2.532702 2.511626 0.000000 2.579903 4.477633 2.162465 3.471309 4.857905 1.109968 3.456536 2.178018 3.908605 2.736327 4.110860 5.950867 5.273000 0.000000 3.276306 2.904655 2.187457 2.827011 3.755896 1.107141 2.767331 2.197494 3.326804 2.670452 2.872264 4.608248 4.621549 1.796728 0.000000 3.287238 2.309978 2.191660 2.836595 4.256932 2.772701 1.113098 3.342122 2.184651 2.675953 2.889898 5.020947 5.340555 3.784293 2.578651 0.000000 2.589747 3.859846 2.161116 3.477562 5.501937 3.458699 1.109297 3.904969 2.178069 2.743287 4.129760 6.484557 6.299762 4.293530 3.781381 1.802376 0.000000 3.875920 3.635133 3.486814 2.144446 2.861533 2.186832 3.933491 1.108493 3.418094 4.663775 2.678857 4.150496 2.847636 2.517582 2.549315 4.188805 4.968250 0.000000 2.564348 4.262740 2.740659 2.114292 4.027618 2.178259 3.288151 1.121154 2.695897 4.163084 3.399821 5.460518 3.936673 2.498938 3.112521 3.997855 4.079873 1.800013 0.000000 2.625782 3.878217 2.776284 2.109340 4.448166 3.319834 2.183189 2.707471 1.118897 4.197222 3.388866 5.765128 4.695707 4.124503 4.011231 3.108514 2.495967 3.709055 2.467268 0.000000 3.911565 2.764484 3.486703 2.137199 3.797960 3.916892 2.181435 3.413382 1.110645 4.657327 2.647925 4.815013 4.436030 4.960630 4.148065 2.507866 2.526698 4.259474 3.708270 1.803497 0.000000 2.592228 5.410245 2.162246 4.977720 6.639676 2.739233 3.449429 4.173751 4.667200 1.101570 5.543886 7.576846 7.360159 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13255 0.85920 0.95376 0.97985 1.15424 1.22905 0.98092 0.41456 0.45483 0.28607 1.13240 0.85929 0.96418 0.84248 1.27400 1.06580 1.08395 0.43026 0.28907 0.32273 1.15952 0.83070 0.85599 0.70233 0.99139 1.00033 0.97782 0.14995 0.15581 0.08486 1.15940 0.83084 0.83133 0.74975 0.98325 0.92798 1.10324 0.20501 0.08133 0.29669 1.15918 0.83114 0.81789 0.69707 0.96571 1.07498 1.03475 0.10685 0.26169 0.19639 1.17439 0.81402 0.73828 0.61178 0.85435 0.85930 0.90155 0.10095 0.17589 0.13658 1.17437 0.81406 0.73664 0.61777 0.89175 0.79274 0.93415 0.12170 0.10336 0.18345 1.17432 0.81413 0.72838 0.65973 0.88435 0.82349 0.92280 0.12277 0.10486 0.19348 1.17432 0.81417 0.73002 0.65083 0.85270 0.86922 0.90774 0.12467 0.14451 0.15238 1.17434 0.81411 0.74424 0.66491 0.87023 0.95631 0.83969 0.17215 0.22741 0.12901 1.17446 0.81420 0.78956 0.18847 0.85647 0.82488 0.82173 0.03706 0.09351 0.13364 1.17425 0.81439 0.73215 0.70103 0.86242 0.94408 0.87977 0.14882 0.19461 0.17396 1.17425 0.81442 0.73280 0.70197 0.94654 0.86919 0.87334 0.20299 0.15287 0.16594 0.50776 0.24788 0.51147 0.26886 0.50339 0.23415 0.50904 0.25386 0.51287 0.26732 0.50126 0.23250 0.50326 0.24033 0.50915 0.26411 0.50903 0.24077 0.51437 0.27610 0.50842 0.23762 0.51363 0.26270 0.50103 0.22186 0.51225 0.25817 0.51359 0.26216 0.51266 0.26219 0.50346 0.21830 3.5004 1.0033 -2.0427 4.1752 -78.5134 -77.3304 -80.2827 8.6885 10.8054 -4.4853 0.1954 1.3785 -1.5739 8.6885 10.8054 -4.4853 88.5629 -14.5000 14.2685 -0.0925 -19.5699 -34.8510 6.9420 -6.8013 10.5571 5.5980 -2543.2935 -498.3645 -473.9185 4.1132 120.2298 -52.0773 -45.4658 10.3783 -31.7487 -501.8170 -506.2030 -164.1686 -25.9038 11.8183 -16.0856 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 0 170.10449999999997 AuxInfo=1/0/N:12,13,10,8,9,6,7,11,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,11.4,12.1,13.1/rA:30O1O1N4NNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s4s6;s4s7;s3;s2s4s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.295081 0.000000 1.431538 4.339506 0.000000 3.439938 2.356155 2.921476 0.000000 5.672939 2.344813 4.958936 2.387462 0.000000 2.429521 4.019550 1.544058 2.487307 3.984413 0.000000 2.441064 3.322081 1.545866 2.495091 4.571439 2.506503 0.000000 2.877995 3.583986 2.507224 1.485410 3.002763 1.539479 2.926662 0.000000 2.891490 2.776032 2.503605 1.482809 3.721070 2.914204 1.535465 2.459713 0.000000 2.407324 5.323375 1.516490 4.319166 6.136873 2.503802 2.503477 3.852212 3.847334 0.000000 4.732346 1.276811 3.942190 1.416064 1.401453 3.323649 3.283906 2.534782 2.465684 5.132829 0.000000 6.982559 2.789962 6.107067 3.731513 1.471170 5.106232 5.621669 4.359513 4.928222 7.115789 2.463397 0.000000 5.908189 3.657462 5.507738 2.895206 1.471711 4.446711 5.353265 3.137094 4.300313 6.814052 2.532447 2.495436 0.000000 2.616567 5.084177 2.124483 3.443785 4.774496 1.102236 3.437334 2.186538 3.892989 2.688761 4.311305 5.878383 5.027003 0.000000 3.382248 3.632065 2.180043 2.780267 3.760525 1.107095 2.748581 2.200706 3.312939 2.729444 3.142518 4.623074 4.514535 1.816807 0.000000 3.391623 2.835057 2.184227 2.789301 4.385369 2.754446 1.105105 3.333539 2.188037 2.732133 3.102516 5.194221 5.419167 3.744779 2.532364 0.000000 2.626934 4.149650 2.124365 3.448574 5.589999 3.435497 1.101702 3.897997 2.185384 2.691334 4.258068 6.624595 6.340765 4.226868 3.740421 1.818087 0.000000 3.871371 3.882590 3.463069 2.139241 2.625664 2.163239 3.923342 1.100218 3.417741 4.656471 2.704463 3.891611 2.521624 2.530953 2.525016 4.148520 4.943616 0.000000 2.481215 4.445477 2.705325 2.123821 3.846117 2.146759 3.294468 1.104670 2.712007 4.102903 3.397492 5.274830 3.655159 2.458244 3.085645 3.979471 4.064121 1.803331 0.000000 2.516190 3.806241 2.719732 2.110272 4.421763 3.296013 2.151977 2.707182 1.103849 4.118844 3.333145 5.745645 4.685260 4.077819 3.973406 3.081655 2.461923 3.715827 2.489249 0.000000 3.900822 2.453940 3.463109 2.114629 3.872997 3.899832 2.163540 3.403895 1.100674 4.656019 2.558966 4.893818 4.590155 4.929210 4.107769 2.499705 2.551881 4.237479 3.718100 1.812184 0.000000 2.609266 6.140846 2.119527 4.899808 6.631308 2.711865 3.443458 4.115100 4.618614 1.100021 5.785839 7.643290 7.153912 2.428044 3.064743 3.735975 3.674598 4.791106 4.238299 4.754671 5.534082 0.000000 3.378945 5.054123 2.181157 4.515204 6.017820 2.767957 2.757588 4.186410 4.171115 1.106004 5.038641 6.800618 6.883117 3.081761 2.528681 2.521365 3.072658 4.862894 4.685602 4.690103 4.841557 1.819256 0.000000 2.605458 5.838675 2.115991 4.900885 6.898133 3.440609 2.713001 4.618949 4.113383 1.099870 5.770979 7.901199 7.583920 3.668155 3.733805 3.071291 2.432655 5.531046 4.729462 4.253680 4.804566 1.791521 1.816985 0.000000 7.446305 3.745157 6.561302 4.401399 2.122961 5.370055 6.297129 4.707617 5.711464 7.486917 3.288166 1.106449 2.765377 5.981280 4.834901 5.858848 7.350382 4.020260 5.630083 6.490421 5.819875 7.887684 7.138034 8.367367 0.000000 7.006622 2.356137 5.970652 3.894030 2.103605 5.111232 5.347216 4.637644 4.874921 6.823994 2.518078 1.100043 3.420739 5.962675 4.458850 4.732745 6.304115 4.345975 5.638589 5.826832 4.740530 7.444539 6.371440 7.567302 1.805960 0.000000 7.738492 3.290218 6.952608 4.350561 2.140593 6.041518 6.334778 5.141649 5.463535 8.039183 3.089479 1.109207 2.802676 6.841850 5.638843 5.956754 7.275005 4.706587 5.952657 6.219269 5.263047 8.610103 7.762716 8.762523 1.798801 1.787520 0.000000 6.111604 4.429383 5.720341 3.500337 2.152769 4.452326 5.839974 3.274033 4.966634 6.931110 3.271243 2.950172 1.108861 4.816315 4.509618 5.897201 6.872964 2.356038 3.774919 5.311775 5.421684 7.114620 6.994783 7.798396 2.798907 3.890685 3.419786 0.000000 6.910490 4.184231 6.541087 3.791799 2.117190 5.538052 6.256054 4.208779 5.094053 7.866264 3.250862 2.633233 1.108403 6.134962 5.570155 6.292216 7.201501 3.624619 4.653677 5.456371 5.204528 8.243569 7.912465 8.602115 2.904548 3.665693 2.491134 1.790743 0.000000 5.241370 3.821541 5.072401 2.472079 2.117105 4.194618 4.943595 2.706978 3.743000 6.488462 2.626408 3.405115 1.100827 4.764866 4.515675 5.226176 5.846380 2.355095 2.939530 3.905412 4.113194 6.821090 6.723577 7.167929 3.812683 4.198999 3.673768 1.799800 1.789684 0.000000 1.6487484 0.4622699 0.4332269 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5972 LenP2D= 20371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.49D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -628.503876693386 -628.331958665724 0.171918027662 -628.748939793557 -0.416981127833 -628.825922027177 -0.076982233620 -628.844613911052 -0.018691883875 -628.849708989799 -0.005095078747 -628.850799442662 -0.001090452862 -628.850853526152 -0.000054083491 -628.850855163216 -0.000001637064 -628.850665544929 0.000189618287 -628.850665891579 -0.000000346650 -628.850665998454 -0.000000106875 -628.850666185731 -0.000000187277 -628.850666216224 -0.000000030493 -628.850666217619 -0.000000001395 -628.850666217789 -0.000000000170 -628.850666217783 0.000000000007 -628.850666217774 0.000000000009 -628.850666218 18 6.262115437138e+02 -3.282744273756e+03 1.120470855583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37716601e+00 3.94748255e-01 -8.03644566e-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 8 8 7 7 7 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 -0.047597496 0.034573290 0.080871876 -0.012158143 -0.050921533 -0.036309899 0.022814382 -0.024454685 -0.059991636 0.007694852 -0.002716774 -0.009149911 0.008434930 0.001350001 0.009539458 0.014266369 0.009674288 -0.012144476 0.011258213 -0.021884933 -0.007506327 -0.001758419 0.007256559 0.015382226 -0.000325959 0.003019645 0.009054543 -0.010371762 -0.003819748 -0.011840214 0.007383360 0.040690159 0.034669095 -0.007770164 0.000241993 -0.006205303 -0.005065065 0.000558434 0.001389001 -0.003082804 -0.006351550 0.003410285 0.000863262 -0.001877192 0.001055707 -0.001316722 0.004699828 0.005017430 -0.002538059 0.007998059 -0.000931256 -0.002050842 -0.002680207 -0.000697957 0.001619890 -0.002321847 -0.009400077 0.002148982 -0.002488789 -0.007875467 -0.002598349 0.003853596 -0.002885574 0.004780692 0.004040764 0.003514541 0.004772171 -0.002321845 -0.005225373 0.004589235 -0.001338697 0.005377740 0.002134047 0.002433583 -0.000247489 -0.000922756 0.003986580 0.005595953 0.002148012 -0.000256286 0.003380941 0.001774472 0.003703923 0.000159765 0.002641845 -0.001863014 -0.002278128 -0.001768173 -0.002783603 -0.005729473 0.080871876 0.016529962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.873237918118 -628.873251855695 -0.000013937577 -628.873250125950 0.000001729745 -628.873252053282 -0.000001927332 -628.873252110227 -0.000000056945 -628.873252113781 -0.000000003554 -628.873252113928 -0.000000000147 -628.873252113932 -0.000000000004 -628.873252114 8 6.258599625758e+02 -3.266333515177e+03 1.112424836806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.721436 -18.677987 -14.120994 -14.027557 -14.019538 -10.012599 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0.732393 0.767612 0.798742 0.811809 0.818392 0.834546 0.852581 0.874569 0.883603 0.892483 0.908511 0.918705 0.953719 0.970871 0.985895 1.001743 1.020544 1.039578 1.053653 1.077873 1.082410 1.088766 1.113307 1.131863 1.146574 1.155826 1.165456 1.189190 1.201384 1.220043 1.226873 1.296790 1.310838 1.431837 1.472016 1.503189 1.560191 1.659650 1.719177 22.397526 22.485818 22.530135 22.559365 22.567159 22.570817 22.623630 22.661792 31.443170 31.497243 31.533969 41.555773 41.576498 29.117845 29.122135 22.050730 22.047463 22.047131 15.959436 15.956253 15.957143 15.956261 15.957800 15.955581 15.957249 15.957779 2.175405 2.117581 2.203032 1.883486 2.300942 1.473230 1.549115 1.491203 1.625197 1.503088 1.621432 1.579265 1.451102 1.356542 1.266650 1.416841 1.172686 1.333349 1.280247 1.134071 1.268388 1.216630 1.462457 1.049491 1.242344 1.294389 1.542326 1.424035 1.602248 1.254347 1.570331 1.595816 1.686312 2.202298 1.864245 2.149134 2.257934 2.269987 2.220640 1.719447 1.501979 1.317101 1.609501 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6.258599625758D+02 PT2003S Tue Dec 5 01:34:17 2017 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 O O N N N 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 -0.445026 -0.264160 0.091293 -0.168813 -0.145656 -0.367100 -0.369973 -0.428299 -0.420570 -0.592406 0.266030 -0.625480 -0.634321 0.244364 0.219670 0.262461 0.237092 0.219816 0.266235 0.256414 0.226745 0.250206 0.209529 0.253954 0.223660 0.277109 0.229586 0.224248 0.225154 0.278238 0.00000 -10.01260 -9.94194 -9.93805 -9.93308 -9.93271 -9.93219 -9.92520 -9.92177 -0.95108 -0.94146 -0.85407 -0.84269 -0.74039 -0.71179 -0.68550 -0.65712 -0.63573 -0.60307 -0.58800 -0.54093 -0.49048 -0.47426 -0.44735 -0.44549 -0.43389 -0.42830 -0.42045 -0.40872 -0.40183 -0.37630 -0.37243 -0.36136 -0.36004 -0.35209 -0.34817 -0.34229 -0.33037 -0.32834 -0.32003 -0.31459 -0.30925 -0.21887 -0.19531 -0.18924 -0.14474 -0.14392 -0.00839 0.04065 0.06397 0.07023 0.07750 0.08385 0.08943 0.09103 0.09859 0.10760 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58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72144 -18.67799 -14.12099 -14.02756 -14.01954 -10.01260 -9.94194 -9.93805 -9.93308 -9.93271 -9.93219 -9.92520 -9.92177 -0.95108 -0.94146 -0.85407 -0.84269 -0.74039 -0.71179 -0.68550 -0.65712 -0.63573 -0.60307 -0.58800 -0.54093 -0.49048 -0.47426 -0.44735 -0.44549 -0.43389 -0.42830 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-0.61113 -0.50504 -0.16640 0.29273 -0.38946 -0.45827 1.63746 -1.32693 -0.31322 0.10253 1.29966 -0.09637 -0.57094 -0.42120 -0.93511 0.23543 0.16590 0.30888 -0.05195 0.15939 0.01035 -0.25532 -0.04381 -0.01035 -0.13638 -0.03623 -0.04610 0.07381 0.02663 0.00925 -0.01115 0.05214 -0.01391 -0.00570 -0.01640 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13279 0.85904 0.96853 0.98659 1.18811 1.21430 0.86851 0.47394 0.48759 0.27760 1.13250 0.85923 0.96807 0.86193 1.28653 1.02492 1.07303 0.45229 0.25574 0.39160 1.15961 0.83067 0.84894 0.74957 0.97817 0.98521 0.96319 0.15889 0.15932 0.12747 1.15922 0.83107 0.81972 0.70812 0.97597 0.94628 1.14503 0.16235 0.07124 0.33395 1.15915 0.83119 0.81487 0.68643 0.99381 1.03824 1.05225 0.16296 0.18611 0.22845 1.17440 0.81403 0.73971 0.61338 0.84437 0.86835 0.89741 0.08376 0.18067 0.13933 1.17439 0.81405 0.74080 0.60939 0.90644 0.77178 0.93418 0.13480 0.08614 0.19420 1.17429 0.81416 0.73121 0.65661 0.89911 0.81504 0.93108 0.10473 0.09905 0.19031 1.17429 0.81419 0.73271 0.64063 0.84653 0.89072 0.91054 0.08883 0.15442 0.14900 1.17435 0.81415 0.74484 0.66707 0.84142 0.96908 0.85205 0.13830 0.22645 0.13264 1.17448 0.81438 0.78711 0.16533 0.84661 0.84941 0.79513 0.07580 0.04969 0.16605 1.17426 0.81439 0.73385 0.69272 0.85328 0.95347 0.87889 0.13979 0.19228 0.17579 1.17426 0.81440 0.73273 0.70974 0.95441 0.85473 0.87711 0.22054 0.14063 0.16852 0.51069 0.24179 0.51181 0.27518 0.51038 0.24255 0.51125 0.24466 0.51558 0.24945 0.50498 0.22356 0.50695 0.22739 0.50839 0.24760 0.50889 0.23861 0.50993 0.28749 0.50853 0.23432 0.51240 0.27305 0.50564 0.22248 0.51042 0.26651 0.51190 0.26724 0.51096 0.26096 0.50990 0.21913 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 O O N N N 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 -0.457004 -0.305844 0.038948 -0.152939 -0.153449 -0.355415 -0.366177 -0.415571 -0.401860 -0.560352 0.276012 -0.608718 -0.647068 0.247517 0.213010 0.247066 0.244092 0.234967 0.271468 0.265662 0.244008 0.252502 0.202578 0.257146 0.214554 0.271880 0.223075 0.220856 0.228086 0.270969 0.00000 7.50391310e-01 7.90036318e-01 -1.08505730e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9073 2.0081 -2.7579 3.9085 -79.0947 -80.8132 -79.1113 12.5467 11.9958 -4.2515 0.5784 -1.1402 0.5618 12.5467 11.9958 -4.2515 57.9863 3.9296 6.2092 -10.5967 -9.3393 -36.1876 6.2730 -5.4371 8.1785 6.8263 -2560.3185 -584.9856 -417.8896 42.2779 125.6737 -10.9020 -36.0991 16.4624 -15.1790 -536.0495 -513.0777 -164.5969 -28.1159 15.3964 -8.2774 0 -628.8732521 9.317E-9 3.636E-5 0.4300299,-0.8476824,0.4176525,9.3281732,8.918548,-3.1608645 C01 [X(C8H17N3O2)] 0.7503913 0.7900363 -1.0850573 @ 0.000039100 -0.000029552 -0.000062107 -0.000009746 -0.000076173 -0.000019230 -0.000097742 -0.000033985 -0.000011640 0.000071932 -0.000033002 0.000003104 -0.000028073 -0.000019191 0.000054472 0.000011798 0.000017837 0.000029914 -0.000034084 0.000076458 -0.000008898 0.000017738 -0.000038097 -0.000019139 0.000026065 -0.000022517 -0.000012245 0.000130697 0.000051776 0.000109671 -0.000063058 0.000136154 0.000001876 0.000026190 0.000007341 0.000011959 0.000002499 -0.000026586 -0.000070445 -0.000004053 0.000011593 -0.000006788 -0.000000239 0.000025596 -0.000001797 0.000005377 -0.000008168 -0.000014216 -0.000005947 -0.000011800 -0.000033922 -0.000001236 0.000016803 0.000026531 -0.000008025 -0.000008283 0.000009901 0.000002566 -0.000008710 -0.000007799 -0.000012456 -0.000018876 -0.000010917 -0.000020491 0.000015582 -0.000015131 -0.000013714 0.000016447 -0.000021470 -0.000022998 0.000008990 -0.000030882 -0.000004129 0.000001800 0.000026377 0.000005316 0.000008870 -0.000012411 -0.000009807 -0.000025472 0.000001439 -0.000003849 -0.000007068 0.000027702 -0.000003139 -0.000010780 0.000025347 0.000003510 -0.000016989 0.000030744 170.10449999999997 AuxInfo=1/0/N:12,13,10,8,9,6,7,11,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,11.4,12.1,13.1/rA:30O1O1N4NNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s4s6;s4s7;s3;s2s4s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000221367 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:12,13,10,8,9,6,7,11,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,11.4,12.1,13.1/rA:30O1O1N4NNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s4s6;s4s7;s3;s2s4s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16059.inp" -scrdir="/scratch/" chk=000221367-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 000221367 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 16 16 14 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000438 0.000098 0.076554 0.027863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.877241e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.1754511366 164 380 164 51 51 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 30 30 30 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 0 170.10449999999997 AuxInfo=1/0/N:12,13,10,8,9,6,7,11,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,11.4,12.1,13.1/rA:30O1O1N4NNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s4s6;s4s7;s3;s2s4s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.295081 0.000000 1.431538 4.339506 0.000000 3.439938 2.356155 2.921476 0.000000 5.672939 2.344813 4.958935 2.387462 0.000000 2.429522 4.019551 1.544058 2.487308 3.984413 0.000000 2.441065 3.322081 1.545866 2.495091 4.571439 2.506504 0.000000 2.877995 3.583985 2.507224 1.485410 3.002763 1.539479 2.926662 0.000000 2.891491 2.776032 2.503605 1.482809 3.721069 2.914204 1.535465 2.459712 0.000000 2.407324 5.323375 1.516490 4.319166 6.136872 2.503801 2.503477 3.852212 3.847334 0.000000 4.732346 1.276811 3.942190 1.416064 1.401452 3.323649 3.283907 2.534782 2.465684 5.132829 0.000000 6.982559 2.789961 6.107067 3.731512 1.471170 5.106232 5.621669 4.359512 4.928221 7.115788 2.463396 0.000000 5.908190 3.657463 5.507738 2.895206 1.471711 4.446712 5.353266 3.137094 4.300313 6.814052 2.532448 2.495436 0.000000 2.616567 5.084177 2.124483 3.443786 4.774496 1.102236 3.437334 2.186538 3.892989 2.688761 4.311305 5.878383 5.027004 0.000000 3.382248 3.632064 2.180043 2.780266 3.760524 1.107095 2.748581 2.200705 3.312939 2.729444 3.142518 4.623073 4.514535 1.816807 0.000000 3.391624 2.835057 2.184227 2.789302 4.385368 2.754446 1.105105 3.333538 2.188038 2.732133 3.102516 5.194221 5.419167 3.744780 2.532364 0.000000 2.626935 4.149649 2.124365 3.448574 5.589998 3.435497 1.101703 3.897997 2.185385 2.691334 4.258068 6.624595 6.340765 4.226868 3.740421 1.818088 0.000000 3.871371 3.882590 3.463070 2.139242 2.625664 2.163240 3.923343 1.100219 3.417741 4.656472 2.704463 3.891611 2.521624 2.530954 2.525017 4.148520 4.943617 0.000000 2.481216 4.445477 2.705325 2.123821 3.846116 2.146759 3.294468 1.104671 2.712007 4.102903 3.397492 5.274830 3.655160 2.458244 3.085645 3.979471 4.064122 1.803331 0.000000 2.516191 3.806241 2.719732 2.110272 4.421763 3.296014 2.151977 2.707183 1.103848 4.118844 3.333146 5.745644 4.685260 4.077820 3.973406 3.081655 2.461924 3.715827 2.489250 0.000000 3.900822 2.453940 3.463109 2.114629 3.872997 3.899832 2.163540 3.403895 1.100675 4.656019 2.558967 4.893818 4.590156 4.929211 4.107768 2.499705 2.551880 4.237479 3.718101 1.812184 0.000000 2.609265 6.140846 2.119527 4.899809 6.631308 2.711864 3.443458 4.115100 4.618614 1.100021 5.785839 7.643290 7.153912 2.428044 3.064743 3.735975 3.674598 4.791106 4.238299 4.754671 5.534082 0.000000 3.378944 5.054123 2.181157 4.515204 6.017820 2.767957 2.757588 4.186410 4.171116 1.106004 5.038641 6.800618 6.883118 3.081761 2.528682 2.521365 3.072658 4.862895 4.685602 4.690103 4.841557 1.819255 0.000000 2.605457 5.838675 2.115991 4.900885 6.898132 3.440609 2.713000 4.618949 4.113383 1.099871 5.770979 7.901198 7.583920 3.668155 3.733805 3.071290 2.432655 5.531047 4.729462 4.253681 4.804565 1.791522 1.816984 0.000000 7.446306 3.745156 6.561302 4.401399 2.122961 5.370056 6.297129 4.707617 5.711464 7.486918 3.288166 1.106449 2.765378 5.981281 4.834902 5.858848 7.350382 4.020260 5.630083 6.490421 5.819875 7.887685 7.138035 8.367367 0.000000 7.006623 2.356137 5.970652 3.894030 2.103606 5.111233 5.347216 4.637644 4.874921 6.823995 2.518078 1.100043 3.420739 5.962676 4.458850 4.732745 6.304115 4.345976 5.638590 5.826832 4.740530 7.444539 6.371441 7.567302 1.805961 0.000000 7.738492 3.290218 6.952607 4.350560 2.140594 6.041518 6.334778 5.141649 5.463535 8.039183 3.089479 1.109207 2.802676 6.841850 5.638843 5.956754 7.275005 4.706587 5.952657 6.219269 5.263047 8.610102 7.762716 8.762522 1.798801 1.787519 0.000000 6.111604 4.429383 5.720341 3.500336 2.152769 4.452327 5.839974 3.274033 4.966633 6.931109 3.271243 2.950172 1.108861 4.816315 4.509618 5.897200 6.872964 2.356037 3.774919 5.311775 5.421684 7.114620 6.994783 7.798396 2.798907 3.890685 3.419786 0.000000 6.910490 4.184231 6.541086 3.791798 2.117190 5.538052 6.256054 4.208779 5.094052 7.866263 3.250862 2.633232 1.108402 6.134962 5.570155 6.292216 7.201501 3.624618 4.653677 5.456370 5.204528 8.243569 7.912465 8.602114 2.904548 3.665693 2.491134 1.790743 0.000000 5.241369 3.821540 5.072400 2.472079 2.117105 4.194618 4.943595 2.706977 3.742999 6.488462 2.626408 3.405115 1.100827 4.764866 4.515675 5.226176 5.846379 2.355094 2.939530 3.905411 4.113194 6.821090 6.723577 7.167928 3.812683 4.198999 3.673769 1.799800 1.789684 0.000000 C8H17N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:12,13,10,8,9,6,7,11,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,11.4,12.1,13.1/rA:30O1O1N4NNCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s4s6;s4s7;s3;s2s4s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6487483 0.4622699 0.4332269 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= 6328 NPrTT= 31699 LenC2= 5972 LenP2D= 20371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.49D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -628.513725431759 -628.135316258548 0.378409173211 -628.679176698680 -0.543860440132 -628.854975514484 -0.175798815804 -628.866768660556 -0.011793146072 -628.872248559473 -0.005479898917 -628.873320686506 -0.001072127033 -628.873418083660 -0.000097397153 -628.873425904898 -0.000007821239 -628.873427409822 -0.000001504923 -628.873312189842 0.000115219980 -628.873312908653 -0.000000718812 -628.873312769485 0.000000139169 -628.873313006124 -0.000000236639 -628.873313009795 -0.000000003672 -628.873313010101 -0.000000000306 -628.873313010274 -0.000000000173 -628.873313010288 -0.000000000014 -628.873313010276 0.000000000012 -628.873313010 19 6.258596395812e+02 -3.266333249831e+03 1.112424846103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791982. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.20D-15 1.08D-09 XBig12= 1.41D+02 5.40D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.20D-15 1.08D-09 XBig12= 7.72D+01 2.25D+00. 90 vectors produced by pass 2 Test12= 6.20D-15 1.08D-09 XBig12= 1.51D-01 4.69D-02. 90 vectors produced by pass 3 Test12= 6.20D-15 1.08D-09 XBig12= 5.10D-05 6.95D-04. 47 vectors produced by pass 4 Test12= 6.20D-15 1.08D-09 XBig12= 3.54D-09 6.89D-06. 3 vectors produced by pass 5 Test12= 6.20D-15 1.08D-09 XBig12= 2.30D-13 6.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 410 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.748 -3.470 109.018 5.172 0.719 95.689 199.165 0.364 208.362 22.196 10.219 165.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1457.800S Tue Dec 5 01:42:48 2017 -18.72143 -18.67799 -14.12099 -14.02755 -14.01953 -10.01260 -9.94195 -9.93806 -9.93308 -9.93273 -9.93219 -9.92520 -9.92177 -0.95108 -0.94146 -0.85407 -0.84269 -0.74039 -0.71178 -0.68550 -0.65712 -0.63573 -0.60306 -0.58800 -0.54092 -0.49048 -0.47427 -0.44735 -0.44549 -0.43388 -0.42830 -0.42045 -0.40872 -0.40184 -0.37630 -0.37244 -0.36136 -0.36004 -0.35209 -0.34817 -0.34229 -0.33037 -0.32833 -0.32003 -0.31458 -0.30925 -0.21887 -0.19530 -0.18923 -0.14474 -0.14392 -0.00839 0.04065 0.06398 0.07022 0.07750 0.08386 0.08943 0.09103 0.09859 0.10760 0.11650 0.11679 0.12992 0.13728 0.14203 0.14359 0.15232 0.16173 0.16646 0.17808 0.17901 0.18145 0.18321 0.19243 0.19631 0.20589 0.21700 0.22386 0.22754 0.24337 0.25519 0.26086 0.27412 0.28699 0.29561 0.30393 0.30986 0.31346 0.32071 0.33110 0.33783 0.34849 0.35314 0.38299 0.38878 0.39177 0.41168 0.43525 0.44171 0.45682 0.48086 0.50237 0.50526 0.53833 0.54629 0.59189 0.61014 0.63940 0.66250 0.68605 0.69983 0.73235 0.76763 0.79873 0.81180 0.81838 0.83455 0.85255 0.87456 0.88360 0.89248 0.90851 0.91871 0.95371 0.97088 0.98589 1.00170 1.02052 1.03957 1.05364 1.07787 1.08241 1.08877 1.11331 1.13186 1.14658 1.15583 1.16546 1.18919 1.20139 1.22003 1.22687 1.29680 1.31083 1.43184 1.47201 1.50318 1.56021 1.65965 1.71916 22.39753 22.48582 22.53013 22.55936 22.56716 22.57081 22.62363 22.66179 31.44317 31.49725 31.53398 41.55577 41.57650 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 O O N N N 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 -0.456988 -0.305766 0.038956 -0.152821 -0.153685 -0.355243 -0.366430 -0.415850 -0.401715 -0.560502 0.275997 -0.608725 -0.646923 0.247484 0.213014 0.247128 0.244113 0.234994 0.271551 0.265674 0.243996 0.252534 0.202612 0.257169 0.214581 0.271881 0.223106 0.220840 0.228103 0.270916 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.456988 -0.305766 0.038956 -0.152821 -0.153685 0.105255 0.124811 0.090695 0.107955 0.151813 0.275997 0.100843 0.072936 0.00000 7.92670373e-01 -4.69353610e-01 1.23133914e+00 1.40748324e+02 -3.47037561e+00 1.09017530e+02 5.17248740e+00 7.19379631e-01 9.56888233e+01 -19.3801 -12.7694 -0.0006 0.0000 0.0004 12.9661 47.9044 76.1783 97.7770 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.6901 76.1298 97.7670 122.7876 148.7599 165.7748 197.9711 225.7218 226.8583 250.4784 284.2883 320.9291 337.3671 366.7545 378.9284 418.1318 436.3049 455.6242 470.1668 535.8395 551.1316 608.4587 661.7138 695.9986 723.6192 754.6435 834.9709 873.2520 889.8006 933.1303 976.3322 987.5645 1025.9468 1046.2384 1054.2459 1056.8726 1097.9912 1111.0369 1128.1102 1140.9393 1151.8605 1169.5942 1193.2522 1227.3497 1241.2482 1256.3739 1283.9721 1326.6086 1332.1713 1341.1056 1356.4471 1364.8461 1388.2238 1407.6615 1416.6459 1424.3358 1428.0056 1437.0335 1446.0599 1449.6419 1460.7909 1464.8786 1468.7081 1479.3588 1488.4414 1503.8199 1574.2011 2949.5027 2959.7033 2988.7429 2999.4165 3016.5287 3019.6441 3027.3026 3033.1481 3034.0822 3094.9442 3105.0390 3105.8567 3111.2806 3112.8989 3116.4634 3122.3780 3145.9664 4.0386 4.7740 3.3578 1.4824 1.7383 4.2494 1.3624 2.1999 1.2851 1.7856 2.5531 2.9853 2.4745 2.4572 2.6593 2.2247 2.9035 3.8952 3.3024 4.5008 3.8883 2.5250 3.6213 5.1808 7.8702 2.1065 6.6067 3.1417 2.0606 2.4777 2.0058 2.5488 2.1640 2.1251 1.6345 1.4758 1.2275 2.3377 1.8198 1.3902 1.7952 2.4286 1.8186 1.7123 5.1808 1.3272 1.3556 1.3607 1.5315 1.2854 1.3540 1.4633 1.8879 1.1807 1.1632 1.1075 1.0934 1.1541 1.0626 1.0999 1.1579 1.0516 1.0967 1.0523 1.0489 1.2850 5.4596 1.0374 1.0394 1.0388 1.0591 1.1006 1.0593 1.0624 1.0616 1.0986 1.1014 1.0971 1.1022 1.1008 1.0992 1.1040 1.0965 1.1035 0.0054 0.0163 0.0189 0.0132 0.0227 0.0688 0.0315 0.0660 0.0390 0.0660 0.1216 0.1812 0.1659 0.1947 0.2250 0.2292 0.3257 0.4764 0.4301 0.7614 0.6959 0.5508 0.9342 1.4786 2.4280 0.7068 2.7138 1.4116 0.9612 1.2711 1.1265 1.4646 1.3420 1.3706 1.0704 0.9712 0.8719 1.7002 1.3645 1.0663 1.4033 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