Gaussian 09 GINC-KIMIK2079 CBGUSER 000290053 EM64L-G09RevD.01 12-Apr-2018 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 242.17199999999985 0 1 AuxInfo=1/0/N:12,18,19,11,17,15,16,13,14,7,10,8,9,4,5,6,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1/rA:36O1NNN2N2NC3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s2;s4s7;s1s3s8;s3;s2;s7;s10;s10;s13;s14;s15s16;s6;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11571.inp" -scrdir="/scratch/" chk=000290053.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290053 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 4 4 5 6 6 7 7 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 9 3 7 11 9 10 5 8 6 18 19 8 12 9 13 14 20 21 22 23 24 25 15 26 16 27 17 28 17 29 30 31 32 33 34 35 36 1.202 1.4401 1.4434 1.4915 1.474 1.4436 1.2734 1.4149 1.3505 1.4919 1.4906 1.3766 1.4753 1.4858 1.4094 1.4054 1.1057 1.1021 1.1022 1.1065 1.1013 1.1006 1.3942 1.0929 1.3971 1.0885 1.4 1.0898 1.3974 1.0893 1.0872 1.1012 1.1075 1.1022 1.1016 1.0995 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 3 3 7 2 2 9 5 4 5 5 18 2 2 8 4 4 7 1 1 3 3 3 13 2 2 2 20 20 21 7 7 7 23 23 24 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 6 6 6 31 31 32 6 6 6 34 34 35 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 11 11 9 10 10 8 6 18 19 19 8 12 12 7 9 9 3 8 8 13 14 14 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 105.7874 112.4678 116.5268 109.0409 117.3014 121.9493 116.421 118.3382 111.6488 122.1038 114.1316 110.3701 120.4716 129.0068 122.843 127.8726 109.1993 121.7611 134.0863 104.019 116.757 122.6727 120.5445 109.7616 113.832 108.2843 107.4824 107.8835 109.4441 110.6334 112.0314 112.0179 107.1503 106.7634 107.9747 119.2206 120.1013 120.6661 119.2258 120.7506 120.0109 120.598 119.49 119.9119 120.6088 119.4693 119.9201 119.7877 120.0406 120.1699 113.0557 110.4198 108.2742 107.8455 109.3983 107.7151 113.1017 109.6365 109.3131 109.1889 107.534 107.9205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 3 3 11 11 3 3 3 7 7 7 2 2 10 10 2 2 9 9 8 5 5 4 4 5 5 5 19 19 19 5 5 5 18 18 18 2 2 12 12 2 2 2 8 8 8 4 4 7 7 3 3 14 14 3 3 13 13 10 10 26 26 10 10 27 27 13 13 28 28 14 14 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 5 8 8 6 6 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 10 9 10 8 12 8 12 20 21 22 20 21 22 1 8 1 8 13 14 13 14 6 7 9 18 19 31 32 33 31 32 33 34 35 36 34 35 36 4 9 4 9 23 24 25 23 24 25 1 3 1 3 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 12.7238 156.636 140.9796 -75.1082 -11.8374 172.2477 -137.6406 46.4444 52.7028 -67.8054 170.242 175.0799 54.5718 -67.3809 174.6724 -8.9768 32.7592 -150.89 168.1984 -9.9605 -52.8124 129.0288 -171.3899 153.3499 -30.3771 -154.5215 -14.3216 89.2182 -31.7019 -149.4036 -54.3296 -175.2496 67.0487 -65.2979 172.5882 54.4747 74.0147 -48.0992 -166.2127 -176.7858 6.3288 -1.3176 -178.203 168.4601 48.9693 -72.5468 -6.6098 -126.1006 112.3834 0.6309 -175.0484 177.3157 1.6364 -177.2422 4.0091 0.9583 -177.7904 176.75 -4.5434 -1.3411 177.3656 0.126 -179.8014 178.8675 -1.06 0.6469 -179.8427 -178.0696 1.4409 -0.8134 179.6719 179.1137 -0.401 0.4214 179.9355 -179.0868 0.4273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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= 9588 LenP2D= 30703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.80D-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 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00198 0.00437 0.00476 0.00541 0.00727 0.00851 0.01159 0.01284 0.01448 0.01597 0.01830 0.01969 0.02048 0.02089 0.02104 0.02114 0.02127 0.02133 0.02169 0.02250 0.02775 0.03499 0.04063 0.07034 0.07100 0.07199 0.07239 0.07311 0.07374 0.07507 0.07663 0.07993 0.15467 0.15526 0.15789 0.15950 0.15980 0.15996 0.15998 0.15999 0.16000 0.16003 0.16010 0.16019 0.16036 0.16052 0.16175 0.16281 0.16363 0.18362 0.21841 0.21998 0.22192 0.22812 0.23342 0.23516 0.24128 0.24859 0.24991 0.25264 0.25657 0.26496 0.28552 0.31357 0.32669 0.32879 0.32912 0.33003 0.33165 0.33226 0.33265 0.33413 0.33459 0.33490 0.33531 0.33552 0.33580 0.33648 0.33757 0.34037 0.34641 0.34843 0.34921 0.35008 0.35136 0.35342 0.37888 0.38924 0.39445 0.41527 0.41923 0.42140 0.44443 0.45378 0.45785 0.45947 0.47344 0.51581 0.60426 0.76450 0.99058 RFO step: Lambda=-1.01689635D-07. 1 2 3 0.00191830 0.00000324 0.00000000 0.00000256 0.00000056 0.00000056 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 A62 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 2.38431 2.70738 2.65863 2.80115 2.74666 2.69621 2.49712 2.65570 2.57899 2.76600 2.77810 2.63431 2.83107 2.79999 2.68194 2.68414 2.07949 2.09440 2.08110 2.08174 2.08932 2.09279 2.66560 2.06339 2.66651 2.06957 2.67361 2.07051 2.67237 2.07101 2.06988 2.09283 2.07970 2.09211 2.09108 2.08185 2.09006 1.86071 2.02778 2.10189 1.92203 2.09653 2.18852 1.99527 1.96639 2.01470 2.14126 2.12723 1.93023 2.12450 2.22839 2.11255 2.27279 1.89700 2.15499 2.31556 1.81164 2.07615 2.11131 2.09559 1.91519 1.94886 1.88928 1.90237 1.89627 1.91117 1.88251 1.95059 1.96233 1.90112 1.88290 1.88258 2.08442 2.08455 2.11399 2.09039 2.08765 2.10447 2.10940 2.07963 2.09414 2.10276 2.08392 2.09635 2.08351 2.10015 2.09949 1.94463 1.87472 1.94157 1.90518 1.89369 1.90345 1.93369 1.89557 1.92874 1.91696 1.86975 1.91924 0.07447 2.82829 2.47189 -1.05747 -0.07289 3.05741 -2.43211 0.69818 0.97229 -1.13903 3.03914 -3.02160 1.15027 -0.95475 3.05163 -0.04740 0.32288 -2.77616 2.76794 -0.39096 -0.82428 2.30001 -3.11958 -3.01089 0.18039 -3.13396 0.00874 2.06817 -0.01760 -2.09947 -1.07452 3.12290 1.04103 -1.06781 3.10847 1.00180 2.07496 -0.03195 -2.13861 -3.05740 0.04414 0.09633 -3.08531 2.97256 0.88331 -1.23684 -0.18240 -2.27164 1.89139 0.00589 3.09920 -3.09076 0.00255 3.12987 0.01076 0.00543 -3.11368 3.13729 -0.04352 -0.02180 3.08058 0.01437 -3.13336 3.13309 -0.01463 0.01861 3.14133 -3.08339 0.03933 -0.01760 3.13211 3.13018 -0.00330 0.00094 3.13442 -3.12164 0.01184 -0.00007 0.00006 0.00001 0.00005 -0.00001 0.00002 0.00015 0.00005 -0.00003 -0.00002 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 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 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00011 -0.00014 0.00011 0.00027 0.00017 0.00022 0.00017 0.00003 -0.00005 -0.00008 0.00003 0.00004 -0.00007 -0.00001 -0.00007 0.00001 -0.00006 0.00000 -0.00004 0.00001 -0.00006 -0.00003 -0.00003 -0.00002 -0.00003 -0.00006 -0.00002 -0.00007 -0.00002 -0.00003 -0.00008 0.00003 0.00009 -0.00010 -0.00003 0.00012 0.00006 -0.00011 0.00032 -0.00015 -0.00024 -0.00021 -0.00024 -0.00020 -0.00013 -0.00016 0.00029 0.00003 0.00002 -0.00005 -0.00009 0.00008 0.00001 -0.00017 0.00016 0.00001 -0.00010 0.00007 0.00003 -0.00020 0.00000 0.00008 0.00008 -0.00001 0.00005 0.00006 0.00003 -0.00016 -0.00009 0.00018 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00021 -0.00001 -0.00005 -0.00017 -0.00001 0.00005 0.00002 0.00006 -0.00012 0.00000 0.00028 -0.00121 0.00072 -0.00077 -0.00022 -0.00053 -0.00045 -0.00077 -0.00126 -0.00123 -0.00134 -0.00090 -0.00087 -0.00098 -0.00018 -0.00023 0.00141 0.00136 0.00030 0.00058 -0.00142 -0.00114 -0.00029 -0.00035 -0.00033 -0.00175 0.00111 0.00339 0.00339 0.00347 0.00055 0.00056 0.00063 0.00064 0.00055 0.00050 0.00368 0.00359 0.00354 0.00008 0.00007 0.00042 0.00040 0.00242 0.00247 0.00259 0.00204 0.00210 0.00222 0.00004 0.00008 0.00006 0.00011 0.00011 0.00008 -0.00017 -0.00020 -0.00013 -0.00003 0.00015 0.00025 0.00002 0.00009 0.00005 0.00012 0.00001 0.00005 -0.00009 -0.00005 0.00014 0.00007 0.00007 0.00000 -0.00016 -0.00009 -0.00019 -0.00012 -0.00004 0.00004 -0.00003 -0.00002 -0.00003 -0.00003 0.00006 0.00001 -0.00003 -0.00002 -0.00008 0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00006 0.00003 -0.00013 0.00006 0.00002 -0.00007 0.00012 0.00007 0.00003 0.00004 -0.00008 0.00002 -0.00006 0.00004 -0.00014 0.00015 0.00000 -0.00003 0.00006 -0.00004 -0.00004 0.00001 0.00002 -0.00009 0.00002 0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00005 -0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00008 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0.00314 0.00330 0.00034 0.00035 0.00025 0.00027 -0.00011 -0.00011 -0.00002 -0.00002 0.00007 0.00020 -0.00002 0.00010 0.00007 0.00001 0.00007 0.00001 0.00002 0.00008 -0.00010 -0.00004 -0.00007 -0.00001 -0.00001 0.00005 0.00003 -0.00004 -0.00004 -0.00010 2.38420 2.70753 2.65847 2.80124 2.74689 2.69635 2.49740 2.65588 2.57899 2.76592 2.77794 2.63439 2.83108 2.79994 2.68194 2.68407 2.07948 2.09434 2.08112 2.08170 2.08934 2.09275 2.66558 2.06338 2.66651 2.06956 2.67358 2.07050 2.67233 2.07099 2.06986 2.09275 2.07971 2.09222 2.09099 2.08183 2.09018 1.86071 2.02771 2.10209 1.92195 2.09630 2.18824 1.99515 1.96627 2.01460 2.14114 2.12744 1.93028 2.12445 2.22838 2.11232 2.27301 1.89701 2.15479 2.31578 1.81162 2.07602 2.11139 2.09564 1.91491 1.94888 1.88936 1.90247 1.89626 1.91127 1.88256 1.95062 1.96220 1.90100 1.88313 1.88252 2.08440 2.08453 2.11403 2.09035 2.08767 2.10450 2.10939 2.07965 2.09413 2.10277 2.08391 2.09635 2.08353 2.10014 2.09949 1.94455 1.87470 1.94185 1.90522 1.89363 1.90329 1.93369 1.89566 1.92881 1.91695 1.86962 1.91922 0.07493 2.82725 2.47258 -1.05828 -0.07318 3.05673 -2.43249 0.69742 0.97033 -1.14092 3.03705 -3.02340 1.14853 -0.95668 3.05122 -0.04784 0.32404 -2.77503 2.76853 -0.39046 -0.82537 2.29882 -3.12024 -3.01152 0.17965 -3.13682 0.00993 2.07273 -0.01302 -2.09485 -1.07397 3.12347 1.04164 -1.06725 3.10899 1.00225 2.07982 -0.02713 -2.13387 -3.05749 0.04415 0.09667 -3.08488 2.97607 0.88692 -1.23309 -0.17934 -2.26850 1.89468 0.00623 3.09955 -3.09052 0.00281 3.12976 0.01064 0.00541 -3.11371 3.13736 -0.04332 -0.02183 3.08068 0.01444 -3.13334 3.13316 -0.01462 0.01863 3.14141 -3.08349 0.03929 -0.01767 3.13210 3.13016 -0.00325 0.00096 3.13438 -3.12168 0.01174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000018 0.008452 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.398234e-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 2 2 2 3 3 4 4 5 6 6 7 7 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 9 3 7 11 9 10 5 8 6 18 19 8 12 9 13 14 20 21 22 23 24 25 15 26 16 27 17 28 17 29 30 31 32 33 34 35 36 1.2617 1.4327 1.4069 1.4823 1.4535 1.4268 1.3214 1.4053 1.3647 1.4637 1.4701 1.394 1.4981 1.4817 1.4192 1.4204 1.1004 1.1083 1.1013 1.1016 1.1056 1.1075 1.4106 1.0919 1.4111 1.0952 1.4148 1.0957 1.4142 1.0959 1.0953 1.1075 1.1005 1.1071 1.1065 1.1017 1.106 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 3 3 7 2 2 9 5 4 5 5 18 2 2 8 4 4 7 1 1 3 3 3 13 2 2 2 20 20 21 7 7 7 23 23 24 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 6 6 6 31 31 32 6 6 6 34 34 35 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 11 11 9 10 10 8 6 18 19 19 8 12 12 7 9 9 3 8 8 13 14 14 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 106.6106 116.1833 120.4295 110.1245 120.1222 125.3932 114.3207 112.6661 115.4336 122.6852 121.8812 110.5939 121.7249 127.6775 121.04 130.2213 108.6898 123.4717 132.6715 103.7996 118.9548 120.9694 120.0684 109.7325 111.6614 108.2477 108.9978 108.6485 109.5019 107.8598 111.7608 112.4332 108.9259 107.8821 107.8642 119.4287 119.436 121.1225 119.7707 119.6137 120.577 120.8598 119.1541 119.9852 120.4793 119.4001 120.1118 119.3764 120.3298 120.2921 111.4194 107.4135 111.2438 109.1589 108.5003 109.0597 110.7921 108.6082 110.5089 109.8337 107.1285 109.9642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 11 11 3 3 11 11 3 3 3 7 7 7 2 2 10 10 2 2 9 9 8 5 5 4 4 5 5 5 19 19 19 5 5 5 18 18 18 2 2 12 12 2 2 2 8 8 8 4 4 7 7 3 3 14 14 3 3 13 13 10 10 26 26 10 10 27 27 13 13 28 28 14 14 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 5 8 8 6 6 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 10 9 10 8 12 8 12 20 21 22 20 21 22 1 8 1 8 13 14 13 14 6 7 9 18 19 31 32 33 31 32 33 34 35 36 34 35 36 4 9 4 9 23 24 25 23 24 25 1 3 1 3 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 4.267 162.0493 141.6291 -60.5886 -4.1762 175.1765 -139.3496 40.003 55.7079 -65.2614 174.1298 -173.1248 65.9059 -54.7029 174.8458 -2.716 18.4995 -159.0624 158.5913 -22.4005 -47.2276 131.7806 -178.7387 -172.5111 10.3358 -179.5625 0.5008 118.4974 -1.0081 -120.2908 -61.5654 178.929 59.6464 -61.181 178.1023 57.399 118.8864 -1.8303 -122.5336 -175.1763 2.5292 5.5194 -176.7751 170.3151 50.6101 -70.8659 -10.4505 -130.1556 108.3685 0.3374 177.571 -177.0878 0.1458 179.3286 0.6164 0.3112 -178.4009 179.7534 -2.4933 -1.2493 176.504 0.8232 -179.5282 179.5131 -0.8383 1.0663 179.9848 -176.665 2.2535 -1.0083 179.4565 179.3459 -0.1893 0.0538 179.5892 -178.857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.17199999999985 AuxInfo=1/0/N:12,18,19,11,17,15,16,13,14,7,10,8,9,4,5,6,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1/rA:36O1NNN2N2NC3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s2;s4s7;s1s3s8;s3;s2;s7;s10;s10;s13;s14;s15s16;s6;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.508059 0.000000 2.341513 1.440086 0.000000 3.200820 3.668773 3.718597 0.000000 3.106901 4.557718 4.313982 1.273370 0.000000 4.370208 5.804529 5.655589 2.253388 1.350462 0.000000 3.518187 1.443413 2.299642 2.451517 3.526828 4.647462 0.000000 2.477416 2.315576 2.332718 1.414930 2.286243 3.531108 1.376637 0.000000 1.201974 2.373104 1.474020 2.605970 2.956658 4.304843 2.334136 1.485845 0.000000 2.946170 2.462716 1.443617 5.011220 5.415399 6.759758 3.615368 3.662402 2.551239 0.000000 4.665999 1.491507 2.437239 4.832512 5.848798 7.058146 2.496205 3.562738 3.609742 3.126872 0.000000 4.941038 2.533679 3.701683 3.072965 4.263975 5.099787 1.475261 2.574504 3.782089 4.941940 3.037340 0.000000 2.909886 3.724865 2.429519 5.673935 5.867838 7.186168 4.716931 4.457845 3.068294 1.409426 4.299051 6.125385 0.000000 4.217541 2.872395 2.499900 5.915289 6.372472 7.684926 4.192054 4.550742 3.704220 1.405355 3.296712 5.289910 2.444332 0.000000 4.168124 4.869735 3.712515 7.009039 7.131425 8.427789 5.983181 5.793385 4.414826 2.418413 5.296299 7.348560 1.394177 2.804318 0.000000 5.161366 4.261451 3.760352 7.208117 7.553129 8.858164 5.585585 5.868117 4.877358 2.417464 4.528003 6.677637 2.803915 1.397082 2.420016 0.000000 5.149139 5.090773 4.236363 7.688138 7.891448 9.196188 6.352254 6.397281 5.170898 2.794925 5.394344 7.591413 2.427045 2.427516 1.399950 1.397440 0.000000 4.729080 6.884744 6.475636 3.501591 2.352849 1.491858 5.873668 4.617319 5.025030 7.427325 8.171837 6.496859 7.600542 8.442953 8.754322 9.493517 9.640860 0.000000 5.483176 6.385679 6.469589 2.766707 2.487046 1.490629 5.051713 4.181392 5.237333 7.721996 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7.367608 4.936075 8.253155 8.513709 9.581321 9.812622 10.301767 2.564494 0.000000 5.093023 2.123579 2.721293 5.707176 6.610477 7.866297 3.409667 4.368500 4.099537 2.783119 1.100418 4.081218 3.896370 2.621276 4.646076 3.644141 4.549239 8.977612 8.296107 0.000000 4.850236 2.153692 2.823818 4.955472 5.843104 7.022793 2.879753 3.775202 3.797546 3.525068 1.108308 3.410713 4.421344 3.991292 5.478290 5.132641 5.785377 8.134531 7.414689 1.798139 0.000000 5.616575 2.105309 3.386777 5.154299 6.285926 7.371520 2.747603 4.055337 4.411743 4.048236 1.101271 2.752402 5.290773 3.991675 6.240252 5.187940 6.204853 8.650772 7.498404 1.788499 1.804460 0.000000 5.208357 3.411720 4.379752 2.582223 3.872626 4.405289 2.114298 2.695723 4.116522 5.706989 4.124966 1.101608 6.818499 6.170967 8.107326 7.577726 8.448884 5.858549 3.995581 5.137021 4.379145 3.852938 0.000000 5.660184 2.817418 4.131812 3.868384 5.181138 5.936897 2.166784 3.369103 4.438147 5.199911 3.221335 1.105619 6.512731 5.270388 7.636384 6.618471 7.693137 7.365321 5.658961 4.076060 3.825499 2.632444 1.796110 0.000000 5.578877 2.958948 4.157334 3.712923 4.944099 5.700659 2.176497 3.265789 4.369946 5.394047 3.003223 1.107456 6.521057 5.797564 7.762418 7.168127 8.051687 7.079559 5.496915 4.076064 3.053038 2.575271 1.785837 1.788872 0.000000 2.486301 4.047540 2.663257 5.420308 5.378572 6.693045 4.796829 4.313451 2.878963 2.174759 4.639911 6.258857 1.091897 3.444969 2.184979 3.923974 3.451480 7.130519 7.826962 4.493169 4.604306 5.712607 6.809571 6.782182 6.577783 0.000000 4.708117 2.605630 2.709774 5.759428 6.544174 7.792224 3.824849 4.460294 3.941969 2.180427 2.922352 4.745086 3.448563 1.095172 3.918099 2.182363 3.446801 8.824579 8.296518 2.380342 3.873106 3.391171 5.615774 4.494108 5.258713 4.343326 0.000000 4.729463 5.857958 4.616134 7.762094 7.730599 9.023055 6.891895 6.598444 5.161139 3.433272 6.192161 8.315449 2.167037 3.919585 1.095668 3.437002 2.179828 9.368428 10.171149 5.623211 6.308275 7.223731 8.982859 8.627008 8.652697 2.508846 5.013507 0.000000 6.209061 4.966592 4.644384 8.013815 8.597720 9.883073 6.254207 6.702993 5.831350 3.439692 5.013058 7.240804 3.928103 2.170353 3.438158 1.095930 2.180815 10.734328 10.552359 4.106046 5.769928 5.549172 8.116093 6.969664 7.685728 5.019789 2.506469 4.346938 0.000000 6.225244 6.212718 5.355701 8.829066 9.086295 10.402563 7.466172 7.544945 6.299618 3.929075 6.342251 8.716847 3.448694 3.445094 2.183245 2.182251 1.095332 10.970082 11.352923 5.477458 6.775001 7.165989 9.523536 8.713408 9.107503 4.357171 4.352798 2.515522 2.516494 0.000000 5.582150 7.641647 7.269809 4.219665 3.133338 2.133752 6.577255 5.368083 5.869049 8.389906 8.767561 7.045202 8.527809 9.551715 9.790624 10.695481 10.811732 1.107478 2.896467 9.594312 8.582067 9.195536 6.326970 7.944737 7.454347 7.791208 9.655333 10.088935 11.605745 11.797093 0.000000 4.117040 6.749731 6.118719 3.701020 2.386227 2.077918 5.908944 4.550124 4.668948 7.062952 7.982421 6.717577 7.068399 8.241269 8.249560 9.276157 9.288436 1.100531 3.447415 8.666096 7.888391 8.556590 6.196828 7.564042 7.257246 6.334652 8.464675 8.500451 10.207782 10.229617 1.799355 0.000000 5.437232 7.646103 7.232124 4.228797 3.142267 2.131292 6.624233 5.372196 5.805734 8.237303 8.952599 7.166953 8.431185 9.262524 9.603361 10.346256 10.508881 1.107099 2.880569 9.699183 8.983141 9.363367 6.433826 7.896804 7.810978 7.824536 9.324051 9.941624 11.185113 11.454622 1.797296 1.797938 0.000000 5.714481 6.023511 6.308994 2.690170 2.829033 2.130865 4.657463 4.015218 5.255260 7.677730 6.995705 4.461732 8.348981 8.553549 9.722774 9.903211 10.437540 3.287181 1.106550 7.995632 6.942942 7.052022 3.493291 5.265618 4.837680 7.924517 8.296140 10.343941 10.640982 11.514153 3.379172 4.087969 3.817585 0.000000 6.348192 7.326562 7.409959 3.744559 3.369460 2.099636 6.018594 5.148654 6.179389 8.673287 8.465749 5.994374 9.222572 9.562317 10.534792 10.839424 11.289851 2.602573 1.101665 9.395733 8.490033 8.587850 5.014827 6.689271 6.522032 8.747867 9.360167 11.076886 11.583977 12.327399 2.691830 3.660992 2.643292 1.807026 0.000000 5.518396 5.955797 6.195422 2.644314 2.800391 2.126919 4.651481 3.953154 5.120442 7.441759 7.151448 4.583677 8.185182 8.159560 9.469843 9.456565 10.057146 3.305022 1.106010 8.045896 7.359044 7.195873 3.621237 5.127564 5.304634 7.895564 7.837874 10.138784 10.112285 11.097480 3.851450 4.088571 3.405342 1.780057 1.808028 0.000000 0.7390855 0.1943104 0.1603775 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= 216 216 217 217 217 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= 9578 LenP2D= 30647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.30D-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= 215 215 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -852.987713930595 -852.806544106423 0.181169824173 -853.203071963422 -0.396527856999 -853.242982451128 -0.039910487706 -853.328172506821 -0.085190055693 -853.343511679222 -0.015339172401 -853.347724935606 -0.004213256384 -853.348623906515 -0.000898970909 -853.348713698184 -0.000089791669 -853.348718833760 -0.000005135576 -853.348766730364 -0.000047896604 -853.348766797669 -0.000000067305 -853.348767007411 -0.000000209742 -853.348767088493 -0.000000081082 -853.348767133215 -0.000000044722 -853.348767135674 -0.000000002459 -853.348767135780 -0.000000000106 -853.348767135803 -0.000000000023 -853.348767135850 -0.000000000046 -853.348767136 19 8.498044299393e+02 -4.776634924158e+03 1.679476449230e+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. -6.37920177e-01 -1.44580490e+00 1.68464728e-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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009908694 0.080174550 -0.023705959 -0.016375447 -0.009165645 -0.013014923 0.002425086 0.002959913 0.017490354 0.000817247 -0.046390582 0.003442086 0.021940532 0.042283754 0.006053719 -0.025441729 0.006871728 -0.020175523 0.021311327 0.007687570 0.006005442 -0.005095446 0.012696621 -0.007621345 0.008588664 -0.074817695 0.017226609 -0.016247263 -0.004897741 -0.010723818 0.008342936 -0.003626238 0.005711854 -0.011232860 -0.009870835 0.004714161 -0.006880426 0.003256058 -0.007481380 -0.003953747 -0.007226343 0.003877086 0.002736881 0.008330867 -0.004068976 0.006218936 -0.003075079 0.006432799 0.009884608 0.005036681 0.000696535 0.003847498 0.003727480 0.015448368 0.003683746 -0.009121459 0.011346709 -0.002872331 0.001049992 0.002420085 -0.004178306 0.001721098 -0.002712330 -0.000380280 -0.000336949 -0.000278958 0.003060113 0.002930271 -0.002207133 0.002770692 -0.001086311 0.001556229 0.001198455 -0.004092475 -0.002404423 0.000737882 -0.002049950 0.000327424 -0.002707908 -0.003137159 0.001597449 0.000793653 0.002999900 -0.002416562 0.002696050 -0.001615904 0.003231475 0.005265792 0.002188012 0.000558812 -0.001227143 -0.003304576 -0.004601114 -0.000120551 -0.007141572 0.000194239 -0.002587631 0.000483955 -0.000986161 0.001791147 0.001214404 -0.005065174 -0.000265906 0.003819515 0.000672691 0.001364422 0.001524145 -0.001540347 0.080174550 0.014390274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.368383308104 -853.368403306619 -0.000019998515 -853.368403274383 0.000000032235 -853.368403374833 -0.000000100449 -853.368403448072 -0.000000073239 -853.368403453173 -0.000000005101 -853.368403453553 -0.000000000380 -853.368403453617 -0.000000000064 -853.368403453638 -0.000000000021 -853.368403454 9 8.493146610726e+02 -4.765769980216e+03 1.674426623399e+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 O V V V V V V V V V V 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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 N 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 N 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 1.13252 0.85916 0.97444 0.86067 1.29474 1.02509 1.05627 0.42689 0.22398 0.38545 1.15935 0.83084 0.83592 0.77262 1.00482 0.85576 1.15230 0.10284 0.03470 0.36800 1.15928 0.83085 0.82513 0.78183 0.98395 0.87205 1.18178 0.13713 0.07428 0.43746 1.15977 0.83021 0.88594 0.80822 0.97755 0.97846 0.94444 0.16056 0.07265 0.30912 1.16015 0.82988 0.92120 0.87487 0.88530 1.01478 0.88383 0.01686 0.13654 0.25713 1.15925 0.83111 0.83560 0.64847 0.90705 0.98882 1.14828 0.04879 0.12856 0.35476 1.17437 0.81402 0.76312 0.33023 0.80495 0.94597 0.81339 -0.12073 -0.04551 0.20544 1.17423 0.81403 0.74720 0.42018 0.85532 0.90577 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0.50676 0.25919 0.50968 0.20701 0.51420 0.22690 0.51574 0.25755 0.51620 0.25875 0.51585 0.25622 0.51118 0.26575 0.50596 0.21920 0.51110 0.26393 0.50692 0.24522 0.51201 0.26960 0.50630 0.23988 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 N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.239206 -0.117142 -0.283747 -0.126930 0.019471 -0.050709 0.314745 -0.187862 0.153594 0.435416 -0.653109 -0.781811 -0.360553 -0.382946 -0.215470 -0.214039 -0.253947 -0.601486 -0.622688 0.269904 0.240306 0.245019 0.279307 0.234987 0.234048 0.283311 0.258900 0.226705 0.225047 0.227935 0.223072 0.274842 0.224969 0.247859 0.218392 0.253817 0.00000 -5.55300741e-01 -1.66300067e+00 9.29875772e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4114 -4.2269 0.2364 4.4626 -81.1960 -101.8003 -111.8197 -4.6554 -0.9018 -1.0543 17.0760 -3.5283 -13.5477 -4.6554 -0.9018 -1.0543 -72.3939 -9.5724 34.3443 9.2880 58.3304 29.8025 12.4959 6.6605 3.1651 -9.3429 -5728.1296 -1656.0380 -349.4420 -71.2211 137.2627 10.2015 81.7844 86.0635 86.9262 -1297.4426 -1203.2500 -336.4302 -24.7526 1.6264 9.9754 0 -853.3684035 9.016E-9 3.207E-5 12.6955799,-2.6231888,-10.0723911,-3.4612003,-0.6704711,-0.7838562 C01 [X(C13H17N5O1)] -0.5553007 -1.6630007 0.0929876 @ 0.000022360 -0.000069418 0.000017078 -0.000007246 -0.000035917 0.000071309 -0.000025559 0.000073108 -0.000039862 -0.000007229 -0.000163260 0.000060378 -0.000078284 0.000144904 -0.000031310 -0.000024685 -0.000024894 -0.000005793 -0.000021328 -0.000009098 0.000002741 0.000041965 0.000048383 -0.000004284 0.000004437 0.000066347 -0.000035970 0.000042398 -0.000015166 0.000016974 0.000017350 -0.000053810 -0.000071479 -0.000002274 0.000000039 0.000001181 -0.000003713 0.000004343 -0.000008415 -0.000016465 0.000005395 0.000003522 -0.000001309 0.000002046 0.000004954 0.000005607 0.000010697 -0.000006127 0.000002190 -0.000004683 -0.000006109 0.000025174 -0.000031926 0.000007254 0.000034015 0.000047154 -0.000045129 -0.000005085 0.000014619 0.000009854 -0.000005985 0.000000065 0.000013410 0.000009467 -0.000000242 0.000011319 0.000004914 -0.000005539 -0.000002085 -0.000009872 0.000001723 0.000007685 0.000017086 0.000001917 0.000004359 -0.000006621 -0.000001508 0.000000273 0.000000347 0.000001602 -0.000008031 -0.000000328 -0.000000213 -0.000003683 -0.000000159 0.000002470 -0.000004163 -0.000004039 0.000001923 -0.000003996 0.000001979 0.000003185 0.000003982 -0.000002201 0.000000194 -0.000001348 -0.000008184 0.000012011 0.000005502 -0.000010533 -0.000006444 0.000018372 -0.000001921 -0.000011215 0.000001176 0.000013727 -0.000008794 0.000016462 242.17199999999985 AuxInfo=1/0/N:12,18,19,11,17,15,16,13,14,7,10,8,9,4,5,6,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1/rA:36O1NNN2N2NC3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s2;s4s7;s1s3s8;s3;s2;s7;s10;s10;s13;s14;s15s16;s6;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000290053 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H17N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.17199999999985 0 1 AuxInfo=1/0/N:12,18,19,11,17,15,16,13,14,7,10,8,9,4,5,6,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1/rA:36O1NNN2N2NC3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s2;s4s7;s1s3s8;s3;s2;s7;s10;s10;s13;s14;s15s16;s6;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17718.inp" -scrdir="/scratch/" chk=000290053-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 000290053 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000045 0.039044 0.012314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.855323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1388.6603121430 224 524 224 69 69 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 0 242.17199999999985 AuxInfo=1/0/N:12,18,19,11,17,15,16,13,14,7,10,8,9,4,5,6,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1/rA:36O1NNN2N2NC3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s2;s4s7;s1s3s8;s3;s2;s7;s10;s10;s13;s14;s15s16;s6;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.566380 0.000000 2.393190 1.432686 0.000000 3.247623 3.629758 3.695310 0.000000 3.008315 4.584565 4.273638 1.321419 0.000000 4.298848 5.809845 5.615722 2.235751 1.364741 0.000000 3.577643 1.406888 2.276910 2.436922 3.584505 4.670216 0.000000 2.514278 2.302675 2.309839 1.405336 2.291448 3.512353 1.394018 0.000000 1.261722 2.366025 1.453468 2.619083 2.914849 4.274148 2.337189 1.481690 0.000000 2.998927 2.477889 1.426773 5.020289 5.464115 6.814683 3.607380 3.671995 2.559384 0.000000 4.760093 1.482303 2.474658 4.846310 5.831416 7.027981 2.507790 3.588739 3.629064 3.087978 0.000000 5.012003 2.537794 3.711768 3.036584 4.339915 5.122074 1.498139 2.596281 3.801652 4.967177 3.072091 0.000000 3.003650 3.737392 2.451624 5.730226 5.881899 7.226407 4.726086 4.490856 3.111850 1.419221 4.249005 6.156499 0.000000 4.256221 2.916060 2.477669 5.917717 6.521255 7.830725 4.192107 4.572888 3.715795 1.420385 3.258261 5.332618 2.460018 0.000000 4.258475 4.900827 3.740619 7.082894 7.206092 8.532304 6.005621 5.845101 4.471713 2.443595 5.242722 7.395886 1.410576 2.823961 0.000000 5.220034 4.312967 3.761099 7.240707 7.740629 9.054247 5.600889 5.913249 4.914474 2.449267 4.478201 6.731913 2.832222 1.411056 2.442225 0.000000 5.230086 5.142361 4.260390 7.754987 8.047481 9.374690 6.381604 6.458277 5.229123 2.833744 5.344770 7.653182 2.457389 2.452593 1.414812 1.414157 0.000000 4.800325 6.972713 6.551963 3.566584 2.391804 1.463705 5.953877 4.683208 5.122781 7.620860 8.202950 6.535322 7.795966 8.728823 9.030460 9.850208 9.993920 0.000000 5.460044 6.228436 6.353630 2.667937 2.488101 1.470106 4.916949 4.072419 5.172417 7.641609 7.367608 4.936076 8.253155 8.513709 9.581321 9.812622 10.301766 2.564494 0.000000 5.093021 2.123579 2.721293 5.707176 6.610476 7.866296 3.409666 4.368500 4.099537 2.783119 1.100417 4.081218 3.896370 2.621276 4.646076 3.644140 4.549238 8.977611 8.296107 0.000000 4.850236 2.153692 2.823819 4.955472 5.843104 7.022792 2.879752 3.775202 3.797546 3.525068 1.108308 3.410714 4.421344 3.991292 5.478290 5.132641 5.785377 8.134531 7.414689 1.798139 0.000000 5.616575 2.105309 3.386778 5.154299 6.285926 7.371519 2.747603 4.055337 4.411743 4.048237 1.101271 2.752402 5.290774 3.991676 6.240252 5.187940 6.204853 8.650772 7.498405 1.788499 1.804460 0.000000 5.208357 3.411721 4.379753 2.582223 3.872625 4.405289 2.114299 2.695723 4.116522 5.706990 4.124966 1.101609 6.818499 6.170967 8.107326 7.577726 8.448884 5.858549 3.995581 5.137021 4.379146 3.852938 0.000000 5.660183 2.817418 4.131812 3.868384 5.181138 5.936897 2.166784 3.369103 4.438146 5.199911 3.221334 1.105618 6.512731 5.270388 7.636383 6.618470 7.693137 7.365322 5.658962 4.076060 3.825499 2.632444 1.796110 0.000000 5.578876 2.958948 4.157334 3.712922 4.944098 5.700658 2.176497 3.265789 4.369946 5.394048 3.003223 1.107456 6.521057 5.797564 7.762418 7.168127 8.051687 7.079558 5.496915 4.076064 3.053038 2.575271 1.785837 1.788873 0.000000 2.486301 4.047541 2.663257 5.420308 5.378572 6.693045 4.796829 4.313451 2.878963 2.174759 4.639911 6.258857 1.091897 3.444968 2.184979 3.923974 3.451479 7.130518 7.826962 4.493169 4.604307 5.712607 6.809572 6.782182 6.577783 0.000000 4.708117 2.605630 2.709775 5.759429 6.544175 7.792224 3.824850 4.460295 3.941970 2.180427 2.922352 4.745086 3.448564 1.095173 3.918099 2.182363 3.446801 8.824579 8.296519 2.380342 3.873106 3.391171 5.615775 4.494108 5.258713 4.343326 0.000000 4.729463 5.857958 4.616134 7.762095 7.730599 9.023055 6.891895 6.598445 5.161140 3.433272 6.192162 8.315449 2.167037 3.919585 1.095668 3.437003 2.179828 9.368427 10.171149 5.623211 6.308275 7.223732 8.982860 8.627008 8.652698 2.508846 5.013507 0.000000 6.209061 4.966592 4.644384 8.013815 8.597720 9.883073 6.254208 6.702994 5.831350 3.439692 5.013058 7.240805 3.928104 2.170353 3.438158 1.095930 2.180816 10.734328 10.552359 4.106045 5.769928 5.549173 8.116093 6.969663 7.685728 5.019789 2.506469 4.346939 0.000000 6.225244 6.212718 5.355701 8.829066 9.086295 10.402563 7.466172 7.544946 6.299618 3.929075 6.342251 8.716847 3.448695 3.445094 2.183246 2.182252 1.095333 10.970082 11.352924 5.477458 6.775001 7.165990 9.523537 8.713407 9.107503 4.357171 4.352798 2.515523 2.516494 0.000000 5.582150 7.641647 7.269809 4.219665 3.133338 2.133752 6.577255 5.368083 5.869049 8.389906 8.767561 7.045203 8.527808 9.551715 9.790623 10.695481 10.811731 1.107477 2.896467 9.594312 8.582067 9.195536 6.326970 7.944737 7.454347 7.791208 9.655333 10.088935 11.605745 11.797094 0.000000 4.117041 6.749731 6.118719 3.701020 2.386228 2.077918 5.908944 4.550124 4.668948 7.062952 7.982422 6.717578 7.068399 8.241269 8.249560 9.276157 9.288436 1.100530 3.447415 8.666096 7.888392 8.556591 6.196828 7.564042 7.257246 6.334653 8.464676 8.500451 10.207782 10.229618 1.799354 0.000000 5.437233 7.646102 7.232123 4.228796 3.142267 2.131292 6.624232 5.372195 5.805734 8.237303 8.952599 7.166953 8.431184 9.262524 9.603360 10.346255 10.508881 1.107099 2.880569 9.699182 8.983140 9.363367 6.433826 7.896803 7.810977 7.824536 9.324051 9.941625 11.185113 11.454622 1.797296 1.797937 0.000000 5.714481 6.023511 6.308994 2.690170 2.829033 2.130865 4.657463 4.015218 5.255260 7.677730 6.995705 4.461731 8.348981 8.553549 9.722773 9.903211 10.437539 3.287182 1.106551 7.995631 6.942941 7.052021 3.493290 5.265618 4.837679 7.924517 8.296140 10.343941 10.640981 11.514153 3.379172 4.087969 3.817585 0.000000 6.348193 7.326563 7.409959 3.744559 3.369461 2.099636 6.018594 5.148654 6.179389 8.673287 8.465750 5.994375 9.222572 9.562317 10.534791 10.839424 11.289851 2.602574 1.101665 9.395733 8.490033 8.587850 5.014827 6.689272 6.522032 8.747867 9.360168 11.076886 11.583977 12.327400 2.691830 3.660992 2.643292 1.807027 0.000000 5.518396 5.955796 6.195422 2.644314 2.800390 2.126918 4.651480 3.953153 5.120441 7.441759 7.151447 4.583676 8.185181 8.159559 9.469842 9.456564 10.057145 3.305022 1.106010 8.045896 7.359043 7.195873 3.621237 5.127564 5.304633 7.895564 7.837874 10.138783 10.112285 11.097480 3.851450 4.088570 3.405341 1.780057 1.808028 0.000000 C13H17N5O 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 0 242.17199999999985 AuxInfo=1/0/N:12,18,19,11,17,15,16,13,14,7,10,8,9,4,5,6,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1/rA:36O1NNN2N2NC3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s2;s4s7;s1s3s8;s3;s2;s7;s10;s10;s13;s14;s15s16;s6;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7390855 0.1943104 0.1603775 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= 9578 LenP2D= 30647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.30D-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= 215 215 215 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -852.999052714907 -852.368177162604 0.630875552303 -852.959907691444 -0.591730528840 -853.187306452725 -0.227398761281 -853.331852539331 -0.144546086606 -853.343848398783 -0.011995859451 -853.366189650221 -0.022341251439 -853.368109413961 -0.001919763739 -853.368299308147 -0.000189894186 -853.368315340262 -0.000016032115 -853.368316695696 -0.000001355434 -853.368389247494 -0.000072551798 -853.368388684927 0.000000562567 -853.368389503962 -0.000000819035 -853.368389565051 -0.000000061089 -853.368389663275 -0.000000098224 -853.368389668058 -0.000000004783 -853.368389668556 -0.000000000498 -853.368389668561 -0.000000000005 -853.368389668604 -0.000000000044 -853.368389669 20 8.493146758814e+02 -4.765769936469e+03 1.674426558776e+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= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238481. 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= 1.07D-14 1.00D-09 XBig12= 8.37D+02 2.11D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.67D+02 2.37D+00. 108 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 8.02D-01 1.05D-01. 108 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.33D-04 1.62D-03. 73 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.65D-08 2.13D-05. 11 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 5.76D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.06D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 519 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.083 -14.658 201.153 -4.850 11.392 108.091 551.835 -97.945 451.969 -23.010 44.019 187.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2561.400S 2018-04-12T20:09:26.000+02:00 -18.71773 -14.07245 -14.06096 -14.05215 -14.04753 -14.00557 -9.98616 -9.94939 -9.94936 -9.94244 -9.92537 -9.92530 -9.92397 -9.90609 -9.90578 -9.90497 -9.90265 -9.90099 -9.89904 -0.97198 -0.96334 -0.91341 -0.83804 -0.80666 -0.76015 -0.74057 -0.68603 -0.67753 -0.67301 -0.66351 -0.63523 -0.61996 -0.56753 -0.55643 -0.53580 -0.50324 -0.50144 -0.47314 -0.46059 -0.44014 -0.43333 -0.43094 -0.42222 -0.41742 -0.39860 -0.38684 -0.38627 -0.37652 -0.37211 -0.36943 -0.36524 -0.36405 -0.36086 -0.35046 -0.34491 -0.33661 -0.33327 -0.31787 -0.31477 -0.30459 -0.30136 -0.28283 -0.25761 -0.22631 -0.22405 -0.20511 -0.18429 -0.16788 -0.15731 -0.05846 -0.04562 -0.03410 -0.01693 0.06125 0.07224 0.07986 0.08139 0.09220 0.09676 0.09895 0.10598 0.10923 0.11055 0.12767 0.13549 0.13698 0.14075 0.14351 0.14633 0.15161 0.15503 0.15846 0.16352 0.16392 0.16907 0.17587 0.19397 0.19497 0.19544 0.20221 0.21242 0.22324 0.22671 0.23055 0.23619 0.24632 0.24941 0.25857 0.27005 0.27831 0.28369 0.28462 0.29304 0.29403 0.29643 0.30112 0.30562 0.31852 0.33192 0.34402 0.34859 0.35146 0.35811 0.36085 0.36689 0.37292 0.38220 0.38769 0.39755 0.40249 0.40583 0.41170 0.42223 0.42734 0.43887 0.44586 0.45345 0.46776 0.47317 0.48304 0.49141 0.50434 0.51447 0.53036 0.54686 0.55405 0.57698 0.58261 0.60071 0.61376 0.61830 0.63203 0.63619 0.66092 0.66540 0.67610 0.68566 0.69406 0.70627 0.71895 0.73985 0.75046 0.78460 0.80993 0.84143 0.86003 0.86596 0.87708 0.87931 0.90637 0.91602 0.93222 0.95515 0.96727 0.98029 0.98750 1.00405 1.02053 1.03216 1.03884 1.05863 1.06437 1.08673 1.08740 1.09049 1.10151 1.10270 1.11182 1.11487 1.13465 1.14903 1.17291 1.18997 1.19992 1.21275 1.26434 1.30026 1.32886 1.33298 1.42293 1.46306 1.49668 1.52625 1.55888 1.74043 22.30032 22.37591 22.50990 22.54017 22.54364 22.56126 22.56148 22.58156 22.62396 22.63720 22.68124 22.72354 22.77397 31.37293 31.48050 31.51157 31.54615 31.58264 41.59277 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 N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.239218 -0.117092 -0.283947 -0.126968 0.019463 -0.050714 0.314632 -0.187689 0.153648 0.435444 -0.653127 -0.781761 -0.360475 -0.382965 -0.215485 -0.213985 -0.253946 -0.601473 -0.622728 0.269911 0.240311 0.245020 0.279307 0.234979 0.234049 0.283266 0.258928 0.226697 0.225017 0.227940 0.223059 0.274834 0.224967 0.247867 0.218400 0.253834 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 N N N N N C C C C C C C C C C C C C -0.239218 -0.117092 -0.283947 -0.126968 0.019463 -0.050714 0.314632 -0.187689 0.153648 0.435444 0.102115 -0.033425 -0.077210 -0.124037 0.011212 0.011032 -0.026007 0.121387 0.097372 0.00000 5.12167679e-01 1.67300596e+00 -1.46362224e-01 3.19083328e+02 -1.46576654e+01 2.01152522e+02 -4.85015736e+00 1.13916681e+01 1.08090825e+02 -8.2211 -4.8035 -0.0007 -0.0002 0.0002 5.7239 30.0832 37.5872 54.9035 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 30.0476 37.5593 54.8979 60.3135 63.7280 91.2388 109.8200 132.8365 141.2755 159.8965 162.2424 182.3809 205.2004 218.7204 242.7819 257.9898 274.9188 287.1886 326.5993 359.6592 371.8477 408.9882 415.6006 429.6475 456.3296 490.8322 512.4298 576.7557 594.7502 612.5836 617.3172 668.5799 693.2397 710.0987 729.0304 762.5609 808.5496 840.7331 875.1183 906.8995 918.9155 969.3745 985.0448 988.8175 1009.5120 1024.5689 1030.9781 1038.7914 1042.6156 1048.8426 1075.3786 1087.0631 1088.8314 1124.0970 1127.5599 1142.3775 1171.4817 1185.6994 1196.3050 1264.4196 1284.3251 1314.4804 1325.2110 1336.8183 1372.2427 1382.9289 1388.7013 1409.4868 1416.4117 1435.1129 1439.4873 1442.8947 1444.1536 1455.9331 1468.6511 1471.4336 1478.3790 1483.2252 1484.2352 1489.5547 1494.7810 1587.6412 1599.2711 1606.8470 1630.3613 2961.1542 2968.6542 2973.5197 2976.1180 3033.7245 3049.5596 3050.9669 3081.5456 3105.1891 3110.6773 3119.9267 3123.3620 3126.2501 3137.1516 3151.2598 3164.3738 3191.9446 3.0749 4.5804 2.3474 3.9040 2.4972 3.2932 3.9886 1.5710 1.7279 1.4801 1.6080 1.1679 2.7603 2.5614 3.2280 4.2420 3.2134 5.3722 3.7860 7.6716 4.7467 3.0541 3.7037 7.9573 4.6628 3.8542 4.0538 5.5854 6.2482 6.1545 5.4961 4.4149 2.6850 3.7063 7.3117 1.7840 5.1928 1.2525 3.8391 1.7007 2.8895 1.3642 3.2288 1.6090 3.3818 2.4599 2.0356 1.4997 1.6292 2.3057 2.4146 1.2469 1.7137 1.4979 1.3339 2.6838 1.0507 1.1485 3.4763 5.7978 4.3225 2.4319 1.8441 3.6811 4.6960 3.0760 1.9210 2.4558 1.1759 1.3236 1.3155 1.0542 2.0419 1.0931 1.1291 1.0470 1.0678 1.6155 1.3691 1.1196 1.1220 6.5144 7.3340 6.4442 11.2068 1.0360 1.0431 1.0390 1.0345 1.1017 1.0996 1.0963 1.0901 1.0971 1.1003 1.0970 1.1014 1.0851 1.0891 1.0940 1.0996 1.0958 0.0016 0.0038 0.0042 0.0084 0.0060 0.0162 0.0283 0.0163 0.0203 0.0223 0.0249 0.0229 0.0685 0.0722 0.1121 0.1664 0.1431 0.2611 0.2379 0.5847 0.3867 0.3010 0.3769 0.8654 0.5721 0.5471 0.6272 1.0947 1.3022 1.3607 1.2340 1.1627 0.7602 1.1011 2.2896 0.6112 2.0002 0.5216 1.7323 0.8241 1.4376 0.7553 1.8459 0.9269 2.0306 1.5214 1.2748 0.9535 1.0435 1.4944 1.6452 0.8681 1.1970 1.1152 0.9992 2.0636 0.8496 0.9514 2.9312 5.4613 4.2009 2.4757 1.9081 3.8759 5.2100 3.4661 2.1827 2.8746 1.3900 1.6061 1.6061 1.2932 2.5091 1.3652 1.4349 1.3356 1.3750 2.0940 1.7770 1.4637 1.4770 9.6746 11.0519 9.8032 17.5509 5.3521 5.4162 5.4128 5.3985 5.9738 6.0252 6.0126 6.0989 6.2327 6.2728 6.2914 6.3305 6.2484 6.3154 6.4011 6.4874 6.5779 1.3237 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