Gaussian 09 GINC-KIMIK2062 CBGUSER 000095446 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,11,12,7,5,8,4,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:36OO1NCC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;;s2s4s5;s4;s3;s5;s5;s8s9;s8s10;s7;s7;s3;s3;s13;s14;s17s18;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13266.inp" -scrdir="/scratch/" chk=000095446.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095446 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 4 35 6 8 15 16 6 7 20 6 9 10 13 14 11 12 11 21 12 22 23 24 17 25 18 26 27 28 29 30 31 32 19 33 19 34 36 1.4244 0.9726 1.2476 1.4103 1.4494 1.4497 1.5444 1.5119 1.0955 1.4543 1.3948 1.3949 1.385 1.3849 1.395 1.3949 1.3948 1.0852 1.3949 1.087 1.0863 1.0863 1.3947 1.0861 1.3948 1.0853 1.0949 1.0959 1.0959 1.0958 1.0959 1.0951 1.3948 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 8 8 15 1 1 1 6 6 7 6 6 9 2 2 4 4 4 13 3 3 11 5 5 11 5 5 12 8 8 9 8 8 10 7 7 17 7 7 18 3 3 3 27 27 28 3 3 3 30 30 31 13 13 19 14 14 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 35 15 16 16 6 7 20 7 20 20 9 10 10 4 5 5 13 14 14 11 12 12 11 21 21 12 22 22 9 23 23 10 24 24 17 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 19 34 34 18 36 36 107.4051 120.4342 120.418 119.1448 109.6535 109.3221 106.0329 113.0549 108.1283 110.405 119.9996 119.9951 120.0053 119.135 120.1304 120.7345 119.2693 119.2786 121.4522 119.9936 120.0084 119.998 119.9988 122.1718 117.8255 120.0005 121.0644 118.9349 120.0014 121.8417 118.1545 119.996 121.8774 118.1233 119.2745 121.2251 119.5004 119.264 122.5269 118.1908 110.7596 111.1562 111.4746 107.4582 109.1405 106.681 111.1201 111.4903 110.7545 106.6499 107.4973 109.1588 120.0052 120.0015 119.9933 120.0086 120.0134 119.9771 119.9955 120.0058 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 15 15 16 16 8 8 8 16 16 16 8 8 8 15 15 15 1 1 7 7 20 20 1 1 6 6 20 20 9 9 10 10 6 6 10 10 6 6 9 9 4 4 14 14 4 4 13 13 3 3 12 12 3 3 11 11 5 5 21 21 5 5 22 22 7 7 25 25 7 7 26 26 13 13 33 33 14 14 34 34 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 4 4 4 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 7 20 11 12 11 12 27 28 29 27 28 29 30 31 32 30 31 32 2 5 2 5 2 5 13 14 13 14 13 14 2 4 2 4 11 21 11 21 12 22 12 22 17 25 17 25 18 26 18 26 9 23 9 23 10 24 10 24 8 23 8 23 8 24 8 24 19 33 19 33 19 34 19 34 18 36 18 36 17 36 17 36 63.4737 -172.0629 -53.0389 29.9884 -150.0114 -150.65 29.3502 -79.4448 161.1672 42.2862 101.1856 -18.2024 -137.0835 161.0245 42.1963 -79.5653 -19.6058 -138.434 99.8044 5.4179 -174.4556 -116.8476 63.2789 120.6013 -59.2722 87.5728 -92.4508 -149.9766 29.9998 -28.7035 151.2729 -149.8823 29.9899 30.1588 -149.969 -179.9626 0.767 -0.0038 -179.2741 179.9629 0.1287 0.004 -179.8301 179.9935 -0.0977 0.0176 179.9264 -179.9879 1.5949 -0.012 -178.4292 -179.9958 0.576 0.004 -179.4243 179.996 0.6822 -0.0038 -179.3176 -0.0002 179.4489 179.3014 -1.2495 -0.0002 179.3391 179.8374 -0.8233 -0.0202 179.9543 -179.9306 0.0439 0.0091 -179.6519 178.495 -1.166 0.0176 179.917 -179.9569 -0.0575 -0.012 -179.9114 179.6491 -0.2503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9789 LenP2D= 31724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.19D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00226 0.00450 0.00677 0.01039 0.01161 0.01563 0.01691 0.01892 0.01964 0.01974 0.02101 0.02146 0.02149 0.02156 0.02157 0.02157 0.02158 0.02162 0.02168 0.02185 0.02194 0.02209 0.02220 0.02244 0.02318 0.03537 0.06247 0.07236 0.07269 0.07445 0.07543 0.07641 0.08538 0.15242 0.15757 0.15921 0.15988 0.15991 0.15998 0.15999 0.16000 0.16001 0.16002 0.16007 0.16014 0.16050 0.16075 0.16255 0.16517 0.17755 0.21439 0.21875 0.22002 0.22011 0.22877 0.23232 0.23634 0.24223 0.24899 0.25012 0.25786 0.26702 0.26934 0.30188 0.33986 0.34072 0.34098 0.34140 0.34147 0.34234 0.34265 0.34503 0.35124 0.35175 0.35262 0.35267 0.35273 0.35283 0.35330 0.35353 0.35401 0.37288 0.38310 0.38378 0.40094 0.41805 0.42158 0.42406 0.43030 0.44147 0.45899 0.46258 0.46331 0.46498 0.46519 0.47167 0.47988 0.49009 0.50639 0.52580 0.82356 RFO step: Lambda=-6.32642487D-08. 1 2 3 0.00313429 0.00000376 0.00000000 0.00000219 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.75675 1.89910 2.41801 2.62780 2.78000 2.78071 2.94475 2.89550 2.09397 2.77797 2.69266 2.69518 2.67393 2.67952 2.71323 2.71639 2.64609 2.06813 2.64026 2.06969 2.06569 2.06601 2.67157 2.07508 2.66616 2.07155 2.09403 2.08019 2.09413 2.08019 2.09389 2.09377 2.67083 2.07113 2.67551 2.07122 2.07097 1.83572 2.09819 2.09925 2.08575 1.88977 1.93280 1.87554 1.94753 1.90896 1.90771 2.15305 2.07642 2.05362 2.02665 2.13499 2.12154 2.10574 2.09717 2.07949 2.11534 2.11482 2.05302 2.11897 2.09770 2.06644 2.12380 2.05720 2.10218 2.11026 2.09907 2.07386 2.10670 2.09972 2.07676 2.10512 2.08698 2.09081 2.10068 2.08720 2.09529 1.94851 1.90987 1.94866 1.88386 1.88676 1.88392 1.90891 1.94908 1.94849 1.88422 1.88396 1.88693 2.09413 2.09370 2.09533 2.09865 2.09192 2.09260 2.08826 2.09749 2.09741 -0.21627 1.92417 -2.27650 -0.00349 3.13851 3.14078 -0.00040 -1.05430 -3.13864 1.06004 2.08464 0.00029 -2.08422 -3.13789 1.06076 -1.05406 0.00636 -2.07817 2.09019 0.23055 -2.91123 -1.90090 1.24051 2.26933 -0.87244 1.92453 -1.17410 -2.25218 0.93238 -0.13850 3.04605 -3.11582 0.02597 0.01139 -3.13001 3.12807 -0.02696 0.00068 3.12884 -3.12971 0.00994 -0.00168 3.13797 -3.10488 0.01181 -0.00582 3.11087 3.10845 -0.02744 0.00917 -3.12671 3.14155 0.00232 -0.00043 -3.13967 3.14065 0.00037 -0.00055 -3.14083 0.00036 3.13963 -3.12804 0.01123 0.00164 -3.14125 -3.13797 0.00233 -0.00188 3.13124 -3.11852 0.01461 -0.00486 3.13993 3.13100 -0.00739 0.00627 3.14090 -3.12685 0.00779 -0.00292 -3.13755 3.13547 0.00084 -0.00003 -0.00006 -0.00007 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00006 0.00002 -0.00007 -0.00005 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00022 -0.00013 -0.00003 -0.00003 -0.00003 -0.00006 0.00013 0.00002 0.00013 -0.00001 0.00002 0.00001 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-0.00043 -0.00041 -0.00007 -0.00271 -0.00236 -0.00231 -0.00196 -0.00263 -0.00228 -0.00202 -0.00238 -0.00216 -0.00251 -0.00024 -0.00060 -0.00010 -0.00047 0.00038 0.00036 0.00025 0.00024 0.00046 0.00046 0.00012 0.00012 -0.00049 -0.00060 -0.00013 -0.00024 0.00035 0.00049 0.00037 0.00051 -0.00020 -0.00019 -0.00023 -0.00021 -0.00021 -0.00035 0.00015 0.00001 -0.00008 -0.00010 -0.00007 -0.00009 0.00001 0.00002 0.00001 0.00002 0.00002 0.00008 0.00013 0.00019 -0.00012 -0.00006 -0.00013 -0.00007 0.00011 0.00004 0.00005 -0.00001 2.75645 1.89889 2.41788 2.62781 2.78001 2.78068 2.94462 2.89561 2.09401 2.77806 2.69262 2.69519 2.67397 2.67949 2.71331 2.71637 2.64606 2.06815 2.64026 2.06970 2.06566 2.06601 2.67156 2.07506 2.66617 2.07155 2.09402 2.08017 2.09414 2.08018 2.09391 2.09376 2.67084 2.07112 2.67548 2.07122 2.07096 1.83602 2.09833 2.09915 2.08571 1.88994 1.93285 1.87559 1.94775 1.90875 1.90743 2.15313 2.07632 2.05365 2.02683 2.13503 2.12133 2.10541 2.09747 2.07951 2.11544 2.11477 2.05298 2.11892 2.09768 2.06650 2.12381 2.05717 2.10220 2.11031 2.09900 2.07387 2.10670 2.09970 2.07679 2.10511 2.08693 2.09088 2.10066 2.08723 2.09528 1.94851 1.90985 1.94871 1.88391 1.88674 1.88387 1.90895 1.94913 1.94843 1.88414 1.88405 1.88689 2.09411 2.09370 2.09535 2.09866 2.09192 2.09260 2.08828 2.09750 2.09738 -0.21645 1.92441 -2.27654 -0.00348 3.13850 3.14026 -0.00095 -1.05489 -3.13927 1.05945 2.08458 0.00019 -2.08427 -3.13732 1.06139 -1.05339 0.00640 -2.07808 2.09034 0.23011 -2.91133 -1.90166 1.24008 2.26893 -0.87251 1.92181 -1.17646 -2.25449 0.93042 -0.14113 3.04378 -3.11783 0.02359 0.00924 -3.13252 3.12783 -0.02756 0.00058 3.12838 -3.12934 0.01031 -0.00144 3.13821 -3.10442 0.01227 -0.00570 3.11099 3.10796 -0.02803 0.00904 -3.12695 -3.14128 0.00280 -0.00006 -3.13916 3.14045 0.00018 -0.00077 -3.14104 0.00014 3.13928 -3.12789 0.01124 0.00156 -3.14135 -3.13804 0.00224 -0.00188 3.13126 -3.11851 0.01462 -0.00484 3.14001 3.13113 -0.00721 0.00615 3.14085 -3.12698 0.00772 -0.00281 -3.13751 3.13552 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.009298 0.003134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.492221e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 4 35 6 8 15 16 6 7 20 6 9 10 13 14 11 12 11 21 12 22 23 24 17 25 18 26 27 28 29 30 31 32 19 33 19 34 36 1.4588 1.005 1.2796 1.3906 1.4711 1.4715 1.5583 1.5322 1.1081 1.47 1.4249 1.4262 1.415 1.4179 1.4358 1.4375 1.4002 1.0944 1.3972 1.0952 1.0931 1.0933 1.4137 1.0981 1.4109 1.0962 1.1081 1.1008 1.1082 1.1008 1.108 1.108 1.4133 1.096 1.4158 1.096 1.0959 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 8 8 15 1 1 1 6 6 7 6 6 9 2 2 4 4 4 13 3 3 11 5 5 11 5 5 12 8 8 9 8 8 10 7 7 17 7 7 18 3 3 3 27 27 28 3 3 3 30 30 31 13 13 19 14 14 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 35 15 16 16 6 7 20 7 20 20 9 10 10 4 5 5 13 14 14 11 12 12 11 21 21 12 22 22 9 23 23 10 24 24 17 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 19 34 34 18 36 36 105.1791 120.2174 120.278 119.5044 108.2756 110.741 107.4605 111.5852 109.3752 109.3039 123.3609 118.9704 117.6639 116.1187 122.326 121.5553 120.6502 120.1589 119.1459 121.2003 121.1705 117.6291 121.408 120.1891 118.3985 121.685 117.8687 120.4462 120.9088 120.2676 118.8235 120.7052 120.3051 118.9897 120.6145 119.5754 119.7948 120.3601 119.5877 120.0514 111.6414 109.4273 111.6501 107.9373 108.1036 107.9404 109.3723 111.6742 111.6402 107.958 107.9431 108.1132 119.9845 119.9601 120.0536 120.244 119.8584 119.8973 119.6486 120.1772 120.173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 15 15 16 16 8 8 8 16 16 16 8 8 8 15 15 15 1 1 7 7 20 20 1 1 6 6 20 20 9 9 10 10 6 6 10 10 6 6 9 9 4 4 14 14 4 4 13 13 3 3 12 12 3 3 11 11 5 5 21 21 5 5 22 22 7 7 25 25 7 7 26 26 13 13 33 33 14 14 34 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 4 4 4 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 7 20 11 12 11 12 27 28 29 27 28 29 30 31 32 30 31 32 2 5 2 5 2 5 13 14 13 14 13 14 2 4 2 4 11 21 11 21 12 22 12 22 17 25 17 25 18 26 18 26 9 23 9 23 10 24 10 24 8 23 8 23 8 24 8 24 19 33 19 33 19 34 19 34 18 36 18 36 17 36 17 -12.3915 110.2468 -130.4341 -0.2002 179.8232 179.9535 -0.0232 -60.4067 -179.8308 60.7357 119.4409 0.0167 -119.4168 -179.7881 60.7773 -60.3935 0.3644 -119.0701 119.7591 13.2094 -166.801 -108.9136 71.076 130.0233 -49.9871 110.2673 -67.2711 -129.0404 53.4212 -7.9357 174.5259 -178.5231 1.488 0.6528 -179.3361 179.225 -1.5446 0.039 179.2694 -179.3192 0.5698 -0.0964 179.7927 -177.8963 0.6767 -0.3332 178.2398 178.101 -1.572 0.5257 -179.1474 -180.0023 0.1327 -0.0249 -179.8899 179.946 0.0211 -0.0314 -179.9563 0.0204 179.8874 -179.2234 0.6435 0.0939 -179.9803 -179.7924 0.1335 -0.1079 179.4068 -178.6778 0.8369 -0.2784 179.905 179.3931 -0.4235 0.359 179.9605 -179.1552 0.4462 -0.1671 -179.7686 179.6494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,11,12,7,5,8,4,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:36OO1NCC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;;s2s4s5;s4;s3;s5;s5;s8s9;s8s10;s7;s7;s3;s3;s13;s14;s17s18;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.645415 0.000000 7.908024 6.372793 0.000000 1.424449 2.412044 6.578719 0.000000 3.788775 2.343674 4.200071 2.606880 0.000000 2.427788 1.247587 5.654330 1.544432 1.454259 0.000000 2.395807 3.467124 6.687965 1.511853 3.197906 2.549463 0.000000 6.513360 4.988499 1.410323 5.205257 2.789749 4.244007 5.404557 0.000000 4.359341 3.548969 3.705102 3.015452 1.394830 2.467557 3.458695 2.416078 0.000000 4.872285 2.843582 3.705215 3.827184 1.394873 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0.000000 6.220450 4.246977 2.463566 5.108120 2.465661 3.791367 5.602662 1.437454 2.822587 1.397164 2.458041 0.000000 3.488218 4.725527 7.221339 2.561338 4.124508 3.714107 1.414980 6.058423 3.723359 5.482757 4.836687 6.301007 0.000000 3.113878 3.549401 7.411859 2.557603 3.824742 3.070150 1.417942 6.148748 4.182515 4.843132 5.361960 5.894161 2.442758 0.000000 8.734749 7.526082 1.471114 7.347353 5.169774 6.614798 7.446247 2.481327 4.275265 4.944675 2.875064 3.810665 7.424191 8.008184 0.000000 8.986760 7.123666 1.471486 7.765277 5.171691 6.594447 8.082859 2.482406 4.949470 4.273934 3.810156 2.876788 8.486259 8.388743 2.541980 0.000000 4.677522 5.826287 7.875554 3.863512 5.191999 4.886783 2.457289 6.826688 4.711636 6.449278 5.630074 7.157137 1.413735 2.825619 7.956673 9.140384 0.000000 4.402376 4.914968 8.045257 3.856932 4.951293 4.411589 2.454259 6.901384 5.077198 5.908751 6.082291 6.795500 2.820271 1.410872 8.499554 9.044218 2.445774 0.000000 5.052932 5.906871 8.264480 4.372431 5.543124 5.171284 2.840676 7.215512 5.307475 6.635651 6.204914 7.380065 2.448130 2.450989 8.476648 9.403198 1.413342 1.415817 0.000000 2.079907 3.186454 6.583846 1.108079 2.870919 2.191302 2.167511 5.283320 2.909789 4.231376 4.243437 5.245046 2.630135 3.459215 7.060522 7.725867 4.041403 4.620933 4.856877 0.000000 4.145724 4.071278 4.608697 2.715857 2.190062 2.797997 2.842700 3.447086 1.094407 3.440358 2.148507 3.916809 2.854529 3.891432 4.885810 5.913766 3.899246 4.707448 4.714453 2.338954 0.000000 4.939029 2.493775 4.628348 4.224727 2.166567 2.669234 4.967567 3.459533 3.425280 1.095235 3.912666 2.168507 6.061166 5.051190 5.927544 4.917009 7.036942 6.181807 7.090360 4.686988 4.339363 0.000000 6.509542 5.829031 2.718210 5.084270 3.442860 4.698594 5.128326 2.199663 2.152084 3.910542 1.093114 3.458075 4.986617 5.906204 2.525103 4.184286 5.648002 6.470098 6.355876 4.705709 2.447783 5.005475 0.000000 7.073408 4.877834 2.720013 6.058010 3.445355 4.646332 6.579014 2.201719 3.915697 2.151269 3.458218 1.093286 7.343707 6.750565 4.185643 2.527690 8.167149 7.631876 8.298137 6.250786 5.009981 2.482047 4.378972 0.000000 3.688185 5.095798 7.203557 2.762094 4.304042 3.994061 2.177556 6.084801 3.698555 5.714646 4.756091 6.460243 1.098088 3.437948 7.287795 8.538215 2.178809 3.918153 3.441687 2.368388 2.666494 6.374434 4.773293 7.539280 0.000000 3.039526 2.938037 7.525727 2.754346 3.768590 2.853444 2.178808 6.230138 4.475942 4.560549 5.657262 5.723322 3.435928 1.096215 8.301256 8.350658 3.921791 2.177445 3.444124 3.817430 4.412414 4.535810 6.359603 6.465173 4.342988 0.000000 8.633846 7.588043 2.143473 7.198952 5.211379 6.603032 7.072532 2.817245 4.192258 5.167985 2.865224 4.176678 6.928169 7.570405 1.108111 3.283443 7.290420 7.898847 7.766762 6.958929 4.662149 6.186807 2.322929 4.674700 6.858626 7.961151 0.000000 9.808239 8.500055 2.110252 8.430378 6.184863 7.644238 8.526132 3.384270 5.358561 5.820167 3.959421 4.573790 8.501782 9.040625 1.100788 2.573397 8.984241 9.491134 9.465346 8.151395 5.986591 6.737196 3.613007 4.732124 8.370464 9.306611 1.786331 0.000000 8.567014 7.581897 2.143624 7.202247 5.215048 6.602470 7.412845 2.819602 4.195072 5.171489 2.867081 4.179988 7.296701 8.154458 1.108167 3.283432 7.929966 8.721530 8.619110 6.756756 4.669419 6.189627 2.324304 4.677653 6.999568 8.505665 1.794182 1.786412 0.000000 9.996484 8.204346 2.109880 8.738016 6.185884 7.629199 8.999087 3.384495 5.823751 5.356791 4.572321 3.960941 9.297275 9.326633 2.572540 1.100787 9.883749 9.905915 10.173882 8.640844 6.717700 6.017752 4.729520 3.615775 9.307578 9.345101 3.346200 2.127658 3.342512 0.000000 9.012767 6.995584 2.144150 7.824833 5.218679 6.577653 8.042981 2.821508 5.177129 4.196630 4.179640 2.870854 8.545424 8.160226 3.281445 1.108040 9.116026 8.749899 9.211195 7.939415 6.179141 4.704336 4.675609 2.329594 8.737293 8.040988 3.755586 3.341645 4.163408 1.786508 0.000000 8.940062 6.978653 2.143680 7.819914 5.213797 6.567997 8.336810 2.818396 5.173388 4.190677 4.176859 2.865572 8.841352 8.697315 3.285239 1.107975 9.630436 9.492641 9.935215 7.755724 6.179486 4.696692 4.674806 2.323324 8.843437 8.571948 4.165251 3.348368 3.760475 1.786286 1.794079 0.000000 5.553969 6.820563 8.319387 4.738665 6.006368 5.812977 3.447945 7.377075 5.326635 7.279447 6.100976 7.874850 2.178857 3.921553 8.212074 9.649879 1.095992 3.440588 2.179509 4.722129 4.422461 7.948798 5.927111 8.905721 2.506744 5.017688 7.482352 9.208558 8.118727 10.311495 9.694207 10.189704 0.000000 5.143279 5.398230 8.598328 4.731514 5.632232 5.093723 3.445661 7.495528 5.891242 6.410222 6.825465 7.279826 3.916308 2.175229 9.122613 9.482454 3.439213 1.096042 2.180096 5.589659 5.648309 6.563106 7.264998 8.013951 5.014159 2.505515 8.503710 10.066312 9.447595 10.343807 9.069330 9.953012 4.346962 0.000000 1.004963 1.941608 8.012586 1.976314 3.748451 2.283321 3.014006 6.623264 4.679722 4.614186 6.033531 5.980983 4.238595 3.335101 8.862927 8.827206 5.370693 4.686714 5.557877 2.758355 4.582253 4.415971 6.807190 6.724132 4.545721 2.919151 8.825925 9.904757 8.772906 9.877560 8.777915 8.715080 6.321840 5.271243 0.000000 6.111750 6.941158 8.959298 5.468273 6.537108 6.233303 3.936584 8.002765 6.240118 7.567348 7.017858 8.227649 3.442408 3.443899 9.084244 10.082847 2.180766 2.182950 1.095910 5.932463 5.657518 8.029092 7.083005 9.113340 4.347984 4.349211 8.284719 10.022756 9.278510 10.795296 9.846660 10.691663 2.513125 2.512955 6.603768 0.000000 0.6237275 0.1976783 0.1686054 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= 219 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9675 LenP2D= 31282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.636489325200 -823.663517924315 -0.027028599116 -823.862536587177 -0.199018662862 -823.889292248985 -0.026755661807 -823.971711437367 -0.082419188382 -823.974763402643 -0.003051965276 -823.974990529700 -0.000227127057 -823.975034537000 -0.000044007300 -823.975037721308 -0.000003184308 -823.975038504438 -0.000000783130 -823.975039158610 -0.000000654172 -823.975038881739 0.000000276871 -823.975039269695 -0.000000387956 -823.975039286532 -0.000000016837 -823.975039286934 -0.000000000402 -823.975039287050 -0.000000000116 -823.975039287074 -0.000000000025 -823.975039287075 -0.000000000001 -823.975039287 18 8.210480602637e+02 -4.633269815618e+03 1.631759353891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16824521e+00 -1.58874326e+00 -8.33613516e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028057430 -0.001131759 0.006318951 -0.007202014 0.025351825 0.017119747 -0.009427555 0.004759166 0.000567559 0.010084641 -0.002097536 -0.002012657 -0.015772399 -0.001405598 -0.005946460 -0.002908523 -0.003295795 -0.004616112 0.013495725 0.030129629 -0.009526198 0.037812507 -0.020335796 -0.002244514 0.009993850 -0.010988764 -0.010429661 0.013603710 -0.000368664 0.011809359 -0.012503446 0.003234173 -0.020957777 -0.010775923 0.009955119 0.021337674 -0.005633420 -0.009276396 -0.010971043 -0.000442077 -0.005778148 0.018475349 -0.000037526 -0.004249995 -0.004020539 0.003703421 0.002342249 0.003864903 -0.005771587 -0.007760785 -0.009169911 0.000715045 -0.003168395 0.011114167 -0.003398135 -0.011600090 0.004263415 0.008170291 -0.008116549 -0.011379630 -0.006020697 -0.000016386 -0.003350827 -0.004386754 0.004685805 0.001900683 0.004380618 -0.003196184 -0.003155541 0.005142155 -0.001763580 0.002801718 -0.000238440 0.003899725 -0.005825219 0.003376358 0.006892078 0.001283422 -0.000982486 -0.007063901 -0.010023257 0.004178291 -0.001081252 0.003430346 -0.002448118 0.004820796 -0.004256161 0.003104815 -0.002829185 -0.003712183 -0.005055463 -0.000682908 0.004424197 0.005884979 0.004490141 0.009789384 -0.002968569 -0.004362730 -0.004144328 0.000769590 -0.001970973 0.006303758 0.001504260 0.018331263 -0.001033840 -0.001889695 -0.006350603 0.001971222 0.037812507 0.009601292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.009870648593 -824.009916259747 -0.000045611155 -824.009916038828 0.000000220919 -824.009916410997 -0.000000372169 -824.009916436811 -0.000000025814 -824.009916449347 -0.000000012536 -824.009916449563 -0.000000000216 -824.009916449614 -0.000000000051 -824.009916449629 -0.000000000015 -824.009916450 9 8.198423649034e+02 -4.581979949180e+03 1.606675984786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V 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0.01932 -0.02229 -0.03982 -0.06757 0.02690 0.01298 0.00733 -0.03972 0.01116 0.00138 0.00573 0.00511 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13236 0.85942 0.94509 0.92318 1.15582 1.11739 1.16134 0.43178 0.36223 0.36302 1.13253 0.85917 0.97037 0.87907 1.27704 1.02416 1.06563 0.44350 0.31252 0.30960 1.15909 0.83120 0.81022 0.70277 0.96729 1.09327 1.02999 0.10290 0.27166 0.17864 1.17437 0.81393 0.73214 0.66969 0.80799 0.82445 0.94183 0.09404 0.05810 0.24552 1.17428 0.81390 0.74714 0.45667 0.89131 0.86050 0.88208 -0.07733 0.01451 -0.11733 1.17462 0.81372 0.78747 0.38670 0.91426 0.75329 0.79285 0.09459 0.13549 0.10718 1.17441 0.81398 0.75964 0.36457 0.78643 0.87572 0.91754 0.16758 -0.14324 -0.29706 1.17444 0.81406 0.76870 0.33139 0.83978 0.82977 0.88886 -0.06490 0.04907 -0.03914 1.17440 0.81386 0.75323 0.58529 0.92344 0.81393 0.86626 0.12147 0.15333 0.16534 1.17441 0.81394 0.75372 0.57869 0.90439 0.82508 0.87208 0.07560 0.19958 0.18989 1.17430 0.81407 0.74485 0.53821 0.89866 0.86260 0.87790 0.03933 0.23729 0.17883 1.17431 0.81407 0.74397 0.55437 0.92754 0.84087 0.86968 0.10379 0.16932 0.15683 1.17439 0.81406 0.75182 0.55505 0.78886 0.90081 0.92445 0.24150 0.10275 0.19320 1.17438 0.81402 0.75313 0.55584 0.78003 0.90740 0.92588 0.19200 0.12588 0.15268 1.17425 0.81439 0.73380 0.70822 0.95166 0.87577 0.85991 0.22537 0.16046 0.14255 1.17425 0.81438 0.73385 0.70809 0.85060 0.95146 0.88504 0.15428 0.21218 0.16001 1.17442 0.81414 0.75489 0.52588 0.77984 0.90040 0.92384 0.20309 0.09532 0.06211 1.17442 0.81414 0.75561 0.52750 0.77910 0.89453 0.93014 0.21644 0.01697 0.11554 1.17442 0.81417 0.75537 0.53578 0.78308 0.91175 0.90638 0.23190 0.14814 -0.01562 0.51415 0.25885 0.51691 0.24423 0.51077 0.21549 0.51757 0.24234 0.51740 0.24071 0.51617 0.25471 0.51487 0.23225 0.51028 0.24801 0.51302 0.26533 0.51035 0.24932 0.51302 0.26625 0.51024 0.24801 0.51028 0.24809 0.51648 0.25886 0.51606 0.25984 0.46643 0.16758 0.51607 0.25725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.451644 -0.273587 -0.147033 -0.362032 0.354275 0.039825 0.580434 0.407975 -0.370539 -0.387380 -0.366044 -0.354740 -0.446872 -0.381238 -0.646374 -0.644158 -0.233929 -0.224381 -0.245379 0.227004 0.238858 0.273745 0.240094 0.241886 0.229113 0.252883 0.241713 0.221652 0.240333 0.220728 0.241747 0.241638 0.224656 0.224100 0.365989 0.226680 0.00000 3.03927777e+00 -1.87604350e+00 -3.76932164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7251 -4.7684 -0.9581 9.1287 -92.6469 -116.1783 -105.2046 4.6167 -2.1826 3.5599 12.0297 -11.5017 -0.5280 4.6167 -2.1826 3.5599 207.6431 -20.4181 -5.9409 0.5305 -67.9011 28.8994 -7.7950 -7.8156 -5.0969 8.2339 -5780.4716 -1605.4424 -709.7941 -87.9884 -88.4938 54.3279 -155.2470 -29.5388 -162.6550 -1256.1629 -1109.3263 -389.4543 24.3569 -39.4607 17.4561 0 -824.0099164 5.793E-9 1.815E-5 8.943782,-8.5512455,-0.3925364,3.4323751,-1.6227367,2.6466747 C01 [X(C16H17N1O2)] 3.0392778 -1.8760435 -0.3769322 @ 0.000051493 0.000011053 0.000026664 0.000026494 -0.000053546 -0.000035364 -0.000013025 -0.000003530 0.000005570 0.000004777 0.000040216 0.000023633 0.000003506 -0.000039142 -0.000027953 -0.000056069 0.000079043 0.000039695 0.000008170 -0.000013776 0.000049592 0.000021577 0.000005197 0.000002849 -0.000009619 0.000010707 0.000018169 0.000007653 0.000006464 -0.000003413 -0.000017286 0.000009085 -0.000003318 -0.000001351 -0.000005898 -0.000001377 -0.000005299 0.000004427 -0.000028784 0.000007615 -0.000001422 -0.000019681 0.000014027 -0.000015763 -0.000001078 0.000009672 0.000007995 -0.000011521 -0.000001890 0.000010573 -0.000004302 -0.000001369 -0.000009723 -0.000006105 -0.000001018 0.000007214 0.000006271 0.000002137 -0.000009295 -0.000001745 -0.000010125 -0.000001959 -0.000005926 -0.000000966 -0.000004169 0.000004247 -0.000005284 0.000001773 0.000007219 -0.000000104 -0.000003433 0.000002581 0.000004619 0.000002909 0.000009764 0.000006421 -0.000006942 0.000006488 -0.000000046 0.000005467 -0.000000625 -0.000003990 0.000008853 -0.000006911 0.000001352 -0.000002719 -0.000001649 -0.000005447 -0.000006424 0.000005433 0.000004364 -0.000006963 -0.000000891 -0.000010707 -0.000006143 0.000000098 0.000001118 0.000004140 0.000000688 -0.000001971 0.000001209 -0.000002660 -0.000027847 -0.000029986 -0.000044419 -0.000001581 0.000004508 -0.000001240 238.17669999999987 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,11,12,7,5,8,4,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:36OO1NCC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;;s2s4s5;s4;s3;s5;s5;s8s9;s8s10;s7;s7;s3;s3;s13;s14;s17s18;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000095446 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,11,12,7,5,8,4,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:36OO1NCC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;;s2s4s5;s4;s3;s5;s5;s8s9;s8s10;s7;s7;s3;s3;s13;s14;s17s18;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2929.inp" -scrdir="/scratch/" chk=000095446-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095446 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000045 0.068758 0.026811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.391537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.4516846485 224 524 224 68 68 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,11,12,7,5,8,4,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:36OO1NCC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;;s2s4s5;s4;s3;s5;s5;s8s9;s8s10;s7;s7;s3;s3;s13;s14;s17s18;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.606077 0.000000 8.033474 6.486183 0.000000 1.458811 2.412703 6.721904 0.000000 3.824057 2.410387 4.270940 2.643274 0.000000 2.445842 1.279558 5.740059 1.558295 1.470039 0.000000 2.461515 3.409087 6.965634 1.532231 3.286491 2.555931 0.000000 6.654383 5.124288 1.390572 5.361246 2.880368 4.349584 5.677578 0.000000 4.470375 3.713362 3.739531 3.072356 1.424895 2.548545 3.385815 2.467304 0.000000 4.926260 2.849967 3.736018 3.936019 1.426225 2.495225 4.575256 2.463608 2.439569 0.000000 5.864733 4.873856 2.462463 4.472550 2.463848 3.827465 4.675607 1.435781 1.400249 2.817602 0.000000 6.220449 4.246977 2.463566 5.108119 2.465660 3.791366 5.602661 1.437454 2.822586 1.397164 2.458041 0.000000 3.488218 4.725528 7.221339 2.561338 4.124509 3.714107 1.414981 6.058423 3.723359 5.482757 4.836687 6.301006 0.000000 3.113878 3.549401 7.411860 2.557603 3.824742 3.070151 1.417942 6.148748 4.182515 4.843132 5.361961 5.894161 2.442758 0.000000 8.734749 7.526082 1.471114 7.347353 5.169774 6.614797 7.446247 2.481326 4.275265 4.944675 2.875064 3.810665 7.424191 8.008184 0.000000 8.986760 7.123666 1.471485 7.765276 5.171690 6.594447 8.082858 2.482406 4.949470 4.273934 3.810155 2.876788 8.486259 8.388743 2.541980 0.000000 4.677522 5.826287 7.875555 3.863512 5.191999 4.886783 2.457289 6.826688 4.711636 6.449278 5.630074 7.157137 1.413734 2.825619 7.956672 9.140384 0.000000 4.402376 4.914968 8.045257 3.856932 4.951293 4.411589 2.454259 6.901383 5.077197 5.908751 6.082291 6.795499 2.820270 1.410871 8.499553 9.044218 2.445774 0.000000 5.052931 5.906872 8.264480 4.372431 5.543124 5.171284 2.840676 7.215512 5.307475 6.635651 6.204915 7.380065 2.448129 2.450989 8.476648 9.403198 1.413343 1.415816 0.000000 2.079907 3.186454 6.583847 1.108079 2.870920 2.191302 2.167511 5.283321 2.909789 4.231376 4.243437 5.245046 2.630136 3.459215 7.060522 7.725867 4.041403 4.620932 4.856876 0.000000 4.145724 4.071279 4.608697 2.715858 2.190063 2.797997 2.842701 3.447086 1.094407 3.440358 2.148507 3.916808 2.854530 3.891432 4.885809 5.913765 3.899246 4.707448 4.714453 2.338955 0.000000 4.939029 2.493775 4.628348 4.224727 2.166566 2.669234 4.967567 3.459533 3.425280 1.095234 3.912666 2.168507 6.061166 5.051190 5.927543 4.917008 7.036942 6.181807 7.090360 4.686988 4.339363 0.000000 6.509542 5.829032 2.718211 5.084271 3.442861 4.698594 5.128326 2.199663 2.152085 3.910543 1.093114 3.458075 4.986617 5.906204 2.525102 4.184286 5.648002 6.470098 6.355876 4.705709 2.447782 5.005475 0.000000 7.073408 4.877834 2.720013 6.058010 3.445354 4.646331 6.579014 2.201719 3.915696 2.151269 3.458218 1.093286 7.343707 6.750564 4.185643 2.527690 8.167148 7.631875 8.298137 6.250786 5.009981 2.482046 4.378972 0.000000 3.688185 5.095798 7.203558 2.762095 4.304043 3.994062 2.177556 6.084801 3.698555 5.714646 4.756091 6.460243 1.098087 3.437948 7.287795 8.538215 2.178808 3.918152 3.441686 2.368388 2.666494 6.374434 4.773294 7.539280 0.000000 3.039525 2.938037 7.525727 2.754346 3.768591 2.853445 2.178807 6.230139 4.475942 4.560549 5.657262 5.723322 3.435928 1.096215 8.301256 8.350658 3.921790 2.177445 3.444123 3.817429 4.412414 4.535811 6.359603 6.465173 4.342988 0.000000 8.633846 7.588044 2.143474 7.198952 5.211379 6.603033 7.072532 2.817245 4.192259 5.167986 2.865225 4.176678 6.928169 7.570406 1.108111 3.283443 7.290420 7.898847 7.766763 6.958930 4.662149 6.186807 2.322929 4.674700 6.858627 7.961152 0.000000 9.808239 8.500056 2.110251 8.430378 6.184863 7.644237 8.526132 3.384269 5.358562 5.820167 3.959422 4.573790 8.501782 9.040625 1.100789 2.573397 8.984241 9.491133 9.465346 8.151395 5.986591 6.737195 3.613007 4.732123 8.370464 9.306611 1.786331 0.000000 8.567014 7.581897 2.143624 7.202247 5.215048 6.602470 7.412845 2.819601 4.195072 5.171489 2.867081 4.179988 7.296701 8.154458 1.108166 3.283431 7.929966 8.721530 8.619109 6.756756 4.669419 6.189626 2.324304 4.677652 6.999568 8.505665 1.794182 1.786412 0.000000 9.996484 8.204346 2.109879 8.738016 6.185884 7.629199 8.999087 3.384495 5.823751 5.356792 4.572321 3.960941 9.297275 9.326633 2.572541 1.100787 9.883749 9.905915 10.173882 8.640845 6.717700 6.017752 4.729520 3.615774 9.307579 9.345101 3.346200 2.127658 3.342512 0.000000 9.012767 6.995584 2.144149 7.824833 5.218679 6.577653 8.042981 2.821508 5.177129 4.196630 4.179640 2.870854 8.545424 8.160226 3.281445 1.108040 9.116026 8.749899 9.211195 7.939415 6.179140 4.704336 4.675609 2.329594 8.737293 8.040988 3.755586 3.341645 4.163408 1.786508 0.000000 8.940061 6.978653 2.143679 7.819913 5.213796 6.567996 8.336809 2.818396 5.173388 4.190677 4.176858 2.865572 8.841351 8.697314 3.285239 1.107974 9.630435 9.492640 9.935215 7.755724 6.179485 4.696691 4.674806 2.323324 8.843436 8.571948 4.165251 3.348367 3.760475 1.786286 1.794079 0.000000 5.553969 6.820563 8.319387 4.738665 6.006369 5.812977 3.447945 7.377074 5.326634 7.279447 6.100976 7.874850 2.178856 3.921553 8.212074 9.649878 1.095992 3.440588 2.179509 4.722129 4.422461 7.948797 5.927110 8.905721 2.506744 5.017687 7.482352 9.208558 8.118726 10.311495 9.694207 10.189703 0.000000 5.143279 5.398231 8.598329 4.731514 5.632232 5.093724 3.445660 7.495528 5.891242 6.410222 6.825466 7.279826 3.916308 2.175229 9.122613 9.482454 3.439213 1.096042 2.180096 5.589658 5.648309 6.563107 7.264998 8.013952 5.014158 2.505515 8.503711 10.066313 9.447595 10.343808 9.069330 9.953012 4.346962 0.000000 1.004963 1.941608 8.012586 1.976314 3.748451 2.283321 3.014006 6.623264 4.679722 4.614185 6.033531 5.980983 4.238595 3.335101 8.862926 8.827206 5.370693 4.686714 5.557877 2.758354 4.582253 4.415971 6.807190 6.724131 4.545721 2.919150 8.825925 9.904756 8.772905 9.877560 8.777915 8.715079 6.321839 5.271243 0.000000 6.111750 6.941159 8.959299 5.468274 6.537108 6.233304 3.936585 8.002765 6.240118 7.567348 7.017859 8.227649 3.442408 3.443899 9.084244 10.082847 2.180766 2.182950 1.095910 5.932464 5.657518 8.029093 7.083005 9.113340 4.347983 4.349212 8.284719 10.022757 9.278510 10.795297 9.846660 10.691663 2.513125 2.512956 6.603768 0.000000 C16H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,11,12,7,5,8,4,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:36OO1NCC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;;s2s4s5;s4;s3;s5;s5;s8s9;s8s10;s7;s7;s3;s3;s13;s14;s17s18;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6237274 0.1976783 0.1686054 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= 11026 NPrTT= 56395 LenC2= 9675 LenP2D= 31282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.699848878774 -823.705500024170 -0.005651145396 -823.896244630247 -0.190744606077 -823.877886518195 0.018358112052 -823.993689134638 -0.115802616443 -824.009178391181 -0.015489256542 -824.009803601824 -0.000625210644 -824.009996103813 -0.000192501989 -824.010030155634 -0.000034051820 -824.009946087736 0.000084067898 -824.009945981035 0.000000106701 -824.009946509253 -0.000000528217 -824.009946523180 -0.000000013928 -824.009946571566 -0.000000048386 -824.009946574287 -0.000000002720 -824.009946574425 -0.000000000138 -824.009946574431 -0.000000000006 -824.009946574427 0.000000000004 -824.009946574 18 8.198421338287e+02 -4.581979229061e+03 1.606675464009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238467. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 7.95D+02 2.47D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 2.64D+02 3.16D+00. 108 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.06D+00 1.34D-01. 108 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.06D-04 2.58D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.28D-08 1.72D-05. 10 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 5.67D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.88D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 521 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.383 -17.646 192.672 0.225 17.046 142.081 477.029 -92.662 420.116 -2.702 62.930 284.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2530.400S 2017-06-20T20:11:02.000+02:00 -18.75320 -18.73497 -14.04734 -9.98136 -9.96536 -9.95028 -9.94762 -9.94734 -9.91843 -9.91270 -9.91224 -9.91220 -9.91142 -9.91065 -9.90360 -9.90271 -9.90253 -9.90199 -9.89918 -0.95219 -0.90052 -0.88931 -0.78108 -0.77240 -0.70853 -0.69530 -0.68852 -0.67282 -0.67046 -0.63869 -0.61041 -0.55652 -0.55271 -0.54288 -0.52568 -0.50114 -0.48656 -0.46047 -0.45937 -0.44509 -0.43383 -0.42079 -0.41060 -0.40972 -0.39503 -0.38776 -0.38400 -0.38294 -0.37825 -0.37611 -0.36875 -0.35750 -0.35368 -0.34742 -0.33793 -0.32369 -0.31604 -0.30507 -0.30261 -0.29566 -0.26605 -0.26315 -0.23693 -0.22989 -0.22244 -0.20678 -0.19749 -0.18442 -0.08804 -0.04486 -0.03612 -0.03253 0.00530 0.05260 0.06655 0.07547 0.07988 0.08505 0.09869 0.10574 0.11058 0.11402 0.12025 0.12429 0.12542 0.13404 0.13953 0.14501 0.15072 0.15707 0.15959 0.16862 0.17160 0.17568 0.19319 0.19948 0.20447 0.20911 0.21020 0.22064 0.22348 0.22687 0.24009 0.25108 0.25688 0.27296 0.27542 0.28315 0.28811 0.29697 0.30580 0.31009 0.31030 0.31933 0.32599 0.32889 0.33741 0.34206 0.34380 0.34987 0.35347 0.36109 0.36473 0.36712 0.37538 0.37986 0.39230 0.39650 0.39956 0.40346 0.41248 0.41713 0.41801 0.42639 0.43585 0.43992 0.45019 0.45349 0.46449 0.47082 0.48801 0.49921 0.50396 0.51801 0.54055 0.54461 0.55178 0.57488 0.58265 0.61064 0.61315 0.62468 0.63436 0.63886 0.64713 0.65167 0.66836 0.68132 0.69298 0.71964 0.73445 0.74258 0.76058 0.77135 0.81155 0.81847 0.84951 0.85250 0.88892 0.90420 0.91484 0.91784 0.92702 0.94085 0.96253 0.98263 0.98585 0.99263 1.00243 1.02923 1.03322 1.04092 1.04790 1.05361 1.06874 1.08489 1.09060 1.10958 1.12109 1.12965 1.16187 1.16582 1.17802 1.20231 1.26111 1.29861 1.30181 1.34552 1.36422 1.39686 1.47687 1.51155 1.54576 1.71067 1.77077 22.27641 22.36719 22.50822 22.52284 22.54096 22.55244 22.55979 22.56952 22.59815 22.63509 22.66298 22.68751 22.69753 22.74897 22.78250 22.78892 31.52982 41.55768 41.56356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.451588 -0.273581 -0.146925 -0.362097 0.354333 0.039756 0.580340 0.407825 -0.370475 -0.387456 -0.366012 -0.354655 -0.446801 -0.381309 -0.646417 -0.644208 -0.233882 -0.224390 -0.245408 0.226996 0.238834 0.273769 0.240075 0.241893 0.229094 0.252951 0.241702 0.221686 0.240333 0.220748 0.241759 0.241647 0.224652 0.224116 0.365993 0.226701 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C C C C C C C C -0.085595 -0.273581 -0.146925 -0.135101 0.354333 0.039756 0.580340 0.407825 -0.131641 -0.113687 -0.125937 -0.112762 -0.217707 -0.128358 0.057305 0.059945 -0.009230 -0.000274 -0.018707 0.00000 3.04908096e+00 -1.88483571e+00 2.23039185e-01 2.64383280e+02 -1.76459721e+01 1.92672413e+02 2.25286058e-01 1.70455164e+01 1.42081399e+02 -5.5923 -0.0007 -0.0003 0.0004 3.0700 9.6411 25.4867 30.2251 42.3657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3093 30.2177 42.3552 70.8769 74.0565 94.7488 112.8999 122.8172 168.0314 190.2003 197.6577 204.6186 261.4875 269.2709 314.2671 330.5081 367.5708 402.5774 419.8086 421.7127 460.8414 482.6409 495.9380 523.8853 541.1803 584.1034 595.1620 615.1552 630.0389 673.2197 704.1023 738.0730 747.2093 770.2664 800.4964 819.8897 830.2955 849.5598 852.2050 922.8265 937.4394 948.3445 955.5505 975.5536 989.1097 990.4507 993.5095 996.0812 1024.3894 1029.3075 1056.1530 1081.3069 1104.7112 1112.5992 1135.7320 1167.2376 1171.4699 1187.0945 1189.0828 1202.6619 1205.8839 1255.3403 1279.3529 1290.5176 1318.0336 1336.7399 1362.7755 1375.6586 1386.7324 1388.3674 1431.3175 1442.1785 1454.7438 1459.7952 1465.5101 1478.2556 1480.6713 1491.2807 1504.5695 1524.7927 1538.3702 1565.0780 1595.1022 1610.3982 1631.9980 2951.6023 2958.3395 2989.6962 3021.7535 3024.7263 3103.1235 3107.8166 3113.1224 3122.3452 3133.2401 3144.5574 3146.9605 3148.9412 3161.5154 3169.2570 3174.1210 3336.4776 4.3931 3.8340 3.6882 3.2097 3.0370 6.4346 5.1155 1.4172 3.9996 1.1963 2.8280 4.1524 5.1046 3.8627 3.8513 5.2730 6.3894 2.7981 3.3805 3.3036 3.8746 2.9817 3.8052 2.2937 1.3265 4.6226 4.4667 6.3632 7.0624 4.6141 1.6563 4.6257 4.1554 2.1756 1.4469 2.0226 4.0431 2.8571 1.2524 1.4890 3.4688 1.4139 5.2529 1.3940 1.4099 5.1616 1.8006 1.9679 2.5131 3.0693 1.5181 1.6027 1.2366 1.3305 1.4412 1.6827 1.0606 1.2064 2.0462 1.2887 1.2214 2.8529 1.5298 2.6650 1.3992 1.2893 1.8928 3.1595 6.7217 2.2264 1.2051 2.1636 2.3277 1.4186 1.0400 1.0453 2.2573 1.1249 1.1528 3.7342 3.8296 6.4656 6.0732 6.0409 6.1930 1.0366 1.0390 1.0841 1.0998 1.1029 1.0968 1.0878 1.0949 1.0857 1.0911 1.0960 1.0878 1.0873 1.1014 1.0948 1.0956 1.0635 0.0017 0.0021 0.0039 0.0095 0.0098 0.0340 0.0384 0.0126 0.0665 0.0255 0.0651 0.1024 0.2056 0.1650 0.2241 0.3394 0.5086 0.2672 0.3510 0.3462 0.4848 0.4092 0.5514 0.3709 0.2289 0.9292 0.9322 1.4187 1.6517 1.2321 0.4838 1.4847 1.3669 0.7605 0.5463 0.8011 1.6422 1.2150 0.5359 0.7471 1.7960 0.7492 2.8259 0.7816 0.8127 2.9833 1.0471 1.1504 1.5538 1.9159 0.9977 1.1041 0.8892 0.9704 1.0953 1.3508 0.8576 1.0017 1.7046 1.0982 1.0464 2.6489 1.4753 2.6150 1.4321 1.3573 2.0712 3.5228 7.6158 2.5285 1.4546 2.6513 2.9023 1.7811 1.3160 1.3458 2.9158 1.4739 1.5376 5.1153 5.3398 9.3310 9.1043 9.2304 9.7184 5.3209 5.3577 5.7091 5.9167 5.9452 6.2229 6.1902 6.2517 6.2365 6.3109 6.3852 6.3471 6.3520 6.4863 6.4790 6.5037 6.9751 0.2886 0.1594 0.1494 0.2440 0.0869 0.9158 0.3256 3.5560 4.5436 0.2343 0.2826 5.0624 1.5373 6.6796 7.8616 8.7012 29.7065 0.4746 3.8904 4.4277 4.5802 21.3645 3.3601 11.9312 106.7132 54.3881 6.4702 0.9912 0.2111 14.9638 68.0100 4.2766 15.7853 17.9016 19.5914 34.4936 15.5015 34.2520 0.5607 7.4667 87.0253 1.1392 85.7429 0.1569 1.3550 2.7611 13.8772 5.7168 16.7671 36.7979 24.1167 10.7605 0.0012 0.9369 4.9204 6.1028 0.8461 2.0246 93.5469 45.0440 98.1257 21.4606 8.4274 288.8996 38.1781 2.8058 380.5828 13.2813 0.6416 21.0423 5.6109 9.2304 16.9709 6.9200 0.0797 24.2600 11.4990 4.8978 36.1518 373.7429 3.7710 76.6686 1.2649 13.4893 395.7622 81.2532 102.3727 33.5798 4.4689 67.1590 3.6326 10.7043 40.1860 0.3945 13.9012 33.4095 0.3134 6.0609 26.6533 19.9323 9.0406 88.8497 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.02 -0.09 -0.01 -0.09 0.07 0.07 0.05 -0.05 0.03 -0.05 -0.01 0.02 -0.05 0.03 0.01 -0.07 0.03 -0.03 -0.01 0.01 0.05 0.01 -0.01 0.06 0.00 -0.04 -0.01 -0.07 0.09 0.07 0.03 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