Gaussian 09 GINC-KIMIK2064 CBGUSER 000021395 EM64L-G09RevD.01 26-Apr-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 192.1298999999999 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,14,15,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:7.2,8.2,9.3,10.3,12.1,13.1,14.1,15.1/rA:29O1O1N1N1CCCC3C3CCCCC2C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s5;s6;s7;s8;s9;s3s10;s4s11;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29608.inp" -scrdir="/scratch/" chk=000021395.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 000021395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 14 15 6 7 8 9 10 16 17 11 18 19 12 13 14 20 21 15 22 23 24 25 26 27 28 29 1.2328 1.2329 1.1604 1.1604 1.5571 1.5571 1.5502 1.5503 1.534 1.0991 1.0986 1.534 1.0991 1.0986 1.5117 1.5118 1.4707 1.0943 1.0951 1.4707 1.0942 1.0952 1.0941 1.0921 1.092 1.092 1.092 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 5 10 10 16 5 5 5 11 11 18 1 1 5 2 2 5 6 6 6 14 14 20 7 7 7 15 15 22 8 8 8 24 24 25 9 9 9 27 27 28 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 9 8 9 9 10 16 17 16 17 17 11 18 19 18 19 19 5 12 12 5 13 13 14 20 21 20 21 21 15 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 111.9083 108.4986 109.1055 109.1169 108.5097 109.6828 115.1586 109.7636 109.6806 108.5311 108.9664 104.1618 115.1664 109.8123 109.6262 108.5923 108.8788 104.1884 122.1724 119.6664 118.145 122.166 119.683 118.1358 110.8042 110.7529 110.4415 108.099 109.3766 107.2672 110.788 110.7869 110.4084 108.0616 109.4059 107.292 109.2358 109.9716 110.6226 108.8463 107.8693 110.2437 110.6355 109.9639 109.2289 110.2444 107.8701 108.8464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 3 4 3 4 14 15 14 15 10 11 10 11 17 19 17 19 -1 -1 -2 -2 180.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1118 180.0937 179.9886 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 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 1 5 5 5 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 1 12 1 12 1 12 2 13 2 13 2 13 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 24 25 26 24 25 26 27 28 29 27 28 29 57.6128 -179.5764 -65.7093 -62.8364 59.9744 173.8415 177.7074 -59.4818 54.3852 57.0564 179.9925 -66.1119 177.1448 -59.9191 53.9765 -63.3858 59.5502 173.4458 120.9078 -57.619 -1.2587 -179.7855 -119.9985 61.4747 -1.2794 -179.8557 120.8869 -57.6893 -119.9989 61.4248 -176.7958 -56.8384 61.8463 59.7378 179.6953 -61.6201 -53.0955 66.862 -174.4534 -176.7801 -56.8578 61.858 59.6359 179.5582 -61.7259 -53.2154 66.7069 -174.5773 18.4693 -100.926 137.0605 -162.9658 77.639 -44.3746 137.1221 -100.86 18.5265 -44.2652 77.7527 -162.8608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6553 LenP2D= 22316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.75D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00186 0.00231 0.00292 0.00316 0.00492 0.00539 0.00644 0.01009 0.01154 0.02791 0.03015 0.03561 0.03679 0.04158 0.04526 0.04579 0.04639 0.04727 0.05327 0.05732 0.05790 0.06013 0.06259 0.06913 0.07090 0.07259 0.07410 0.07634 0.08472 0.08615 0.12308 0.12571 0.15368 0.15588 0.15979 0.16000 0.16001 0.16013 0.16018 0.16117 0.16185 0.16237 0.16709 0.17438 0.21433 0.21878 0.22354 0.23029 0.24456 0.25045 0.25080 0.25539 0.26927 0.27102 0.27647 0.27682 0.29075 0.29869 0.31182 0.31579 0.33775 0.33786 0.33844 0.33899 0.34205 0.34237 0.34334 0.34338 0.34344 0.34424 0.34582 0.34592 0.34603 0.35357 0.35660 0.36432 0.85110 0.89921 1.25554 1.27549 RFO step: Lambda=-9.69827521D-08. 1 2 3 0.00133839 0.00000101 0.00000000 0.00000075 0.00000002 0.00000002 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 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 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 2.37686 2.37686 2.25452 2.25452 2.94432 2.94436 2.96439 2.96439 2.93757 2.08380 2.08659 2.93757 2.08381 2.08657 2.87560 2.87562 2.78398 2.09063 2.09358 2.78399 2.09063 2.09357 2.08099 2.09295 2.08641 2.08640 2.09296 2.08099 1.97867 1.91326 1.89715 1.89715 1.91337 1.86060 1.97634 1.91089 1.90799 1.91451 1.91950 1.82881 1.97638 1.91088 1.90799 1.91451 1.91946 1.82881 2.10662 2.12099 2.05557 2.10665 2.12097 2.05556 1.94990 1.93896 1.93689 1.88822 1.89005 1.85638 1.94990 1.93899 1.93693 1.88818 1.89003 1.85637 1.90961 1.92294 1.95804 1.87967 1.92413 1.86756 1.95803 1.92292 1.90962 1.86759 1.92414 1.87965 3.13327 3.13312 3.13484 3.13447 0.99589 3.13824 -1.15075 -1.12741 1.01493 3.00913 3.12833 -1.01251 0.98168 0.99463 3.13698 -1.15200 3.12691 -1.01392 0.98028 -1.12876 1.01360 3.00780 2.24740 -0.89678 0.07588 -3.06830 -1.98533 1.15367 0.07349 -3.06994 2.24508 -0.89835 -1.98758 1.15217 3.07833 -1.09447 0.96705 0.93800 3.04838 -1.17328 -1.06459 1.04580 3.10732 3.07867 -1.09417 0.96739 0.93832 3.04867 -1.17296 -1.06424 1.04611 3.10766 0.34595 -1.71740 2.48712 -2.79303 1.42680 -0.65186 2.48780 -1.71669 0.34662 -0.65193 1.42676 -2.79312 0.00003 0.00002 -0.00011 -0.00011 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00005 -0.00005 0.00002 0.00002 -0.00008 -0.00008 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00011 -0.00001 0.00008 0.00007 -0.00008 0.00005 -0.00001 0.00006 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00005 0.00002 -0.00002 0.00005 -0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00003 -0.00003 0.00002 -0.00005 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00005 -0.00001 -0.00011 0.00011 0.00007 -0.00006 0.00000 0.00011 -0.00010 -0.00002 -0.00007 -0.00006 -0.00054 0.00008 0.00034 0.00035 0.00035 0.00032 0.00033 0.00033 0.00021 0.00023 0.00022 0.00082 0.00079 0.00079 0.00079 0.00076 0.00076 0.00085 0.00082 0.00082 -0.00027 -0.00015 -0.00018 -0.00006 -0.00015 -0.00003 0.00121 0.00080 0.00107 0.00066 0.00114 0.00074 -0.00030 -0.00036 -0.00036 -0.00036 -0.00042 -0.00042 -0.00029 -0.00036 -0.00036 -0.00033 -0.00038 -0.00038 -0.00034 -0.00039 -0.00039 -0.00030 -0.00035 -0.00035 0.00043 0.00047 0.00032 0.00031 0.00035 0.00019 0.00021 0.00035 0.00030 0.00062 0.00076 0.00070 0.00005 0.00005 0.00002 0.00002 0.00000 -0.00003 0.00017 0.00016 0.00007 -0.00003 -0.00004 0.00006 -0.00003 -0.00003 -0.00007 -0.00008 -0.00004 -0.00002 0.00001 -0.00004 -0.00002 0.00001 -0.00013 0.00008 0.00005 0.00006 0.00008 -0.00013 -0.00004 0.00017 -0.00004 -0.00004 0.00004 -0.00009 -0.00009 0.00001 -0.00009 0.00022 -0.00007 0.00003 -0.00011 -0.00003 -0.00008 0.00020 -0.00001 0.00004 -0.00013 0.00003 0.00010 -0.00015 0.00005 0.00009 0.00005 0.00003 0.00005 -0.00001 -0.00007 -0.00006 0.00005 0.00002 0.00004 -0.00001 -0.00004 -0.00005 -0.00005 0.00018 -0.00003 0.00006 0.00019 -0.00034 -0.00002 0.00015 -0.00004 -0.00036 0.00020 0.00007 -0.00040 0.00022 0.00011 -0.00014 -0.00100 -0.00077 -0.00078 -0.00104 -0.00081 -0.00082 -0.00101 -0.00078 -0.00079 -0.00016 0.00000 -0.00001 0.00000 0.00016 0.00015 -0.00011 0.00005 0.00004 -0.00077 -0.00062 -0.00079 -0.00065 -0.00077 -0.00062 0.00173 0.00102 0.00167 0.00097 0.00159 0.00089 0.00018 0.00023 0.00020 0.00007 0.00011 0.00009 -0.00004 0.00000 -0.00003 0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00017 -0.00014 -0.00017 -0.00122 -0.00137 -0.00104 -0.00137 -0.00152 -0.00119 -0.00138 -0.00175 -0.00160 -0.00067 -0.00103 -0.00089 0.00004 0.00004 -0.00003 -0.00003 0.00002 0.00000 0.00009 0.00008 0.00008 -0.00003 -0.00003 0.00007 -0.00003 -0.00002 -0.00008 -0.00009 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 -0.00011 0.00006 0.00004 0.00004 0.00006 -0.00011 -0.00015 0.00016 0.00004 0.00003 -0.00005 -0.00003 -0.00009 0.00007 -0.00007 0.00020 -0.00009 -0.00001 -0.00011 0.00001 -0.00006 0.00015 0.00001 0.00001 -0.00008 0.00002 0.00006 -0.00011 0.00006 0.00005 0.00008 0.00000 0.00007 -0.00006 -0.00004 -0.00006 0.00007 -0.00001 0.00005 -0.00004 -0.00002 -0.00005 -0.00006 0.00015 0.00002 0.00005 0.00008 -0.00023 0.00005 0.00009 -0.00004 -0.00025 0.00010 0.00005 -0.00047 0.00016 -0.00043 -0.00005 -0.00067 -0.00042 -0.00044 -0.00072 -0.00048 -0.00049 -0.00080 -0.00055 -0.00057 0.00066 0.00079 0.00078 0.00079 0.00092 0.00091 0.00074 0.00087 0.00086 -0.00104 -0.00077 -0.00097 -0.00070 -0.00092 -0.00065 0.00293 0.00182 0.00274 0.00163 0.00274 0.00163 -0.00011 -0.00013 -0.00016 -0.00028 -0.00031 -0.00033 -0.00034 -0.00036 -0.00038 -0.00032 -0.00033 -0.00037 -0.00036 -0.00038 -0.00041 -0.00047 -0.00049 -0.00052 -0.00079 -0.00090 -0.00072 -0.00106 -0.00117 -0.00099 -0.00117 -0.00139 -0.00130 -0.00005 -0.00027 -0.00018 2.37690 2.37690 2.25449 2.25449 2.94434 2.94436 2.96448 2.96448 2.93765 2.08376 2.08656 2.93764 2.08377 2.08655 2.87553 2.87553 2.78395 2.09061 2.09356 2.78396 2.09061 2.09357 2.08088 2.09301 2.08645 2.08644 2.09302 2.08088 1.97852 1.91342 1.89719 1.89719 1.91333 1.86057 1.97625 1.91096 1.90791 1.91471 1.91941 1.82880 1.97627 1.91089 1.90793 1.91466 1.91947 1.82883 2.10653 2.12101 2.05563 2.10654 2.12103 2.05561 1.94997 1.93896 1.93696 1.88817 1.89001 1.85632 1.94997 1.93898 1.93698 1.88813 1.89001 1.85632 1.90955 1.92309 1.95805 1.87972 1.92421 1.86733 1.95808 1.92301 1.90957 1.86734 1.92424 1.87970 3.13280 3.13328 3.13441 3.13442 0.99523 3.13781 -1.15119 -1.12813 1.01446 3.00864 3.12753 -1.01307 0.98112 0.99529 3.13777 -1.15123 3.12770 -1.01300 0.98119 -1.12801 1.01447 3.00866 2.24637 -0.89754 0.07491 -3.06900 -1.98625 1.15303 0.07642 -3.06812 2.24782 -0.89672 -1.98485 1.15380 3.07822 -1.09461 0.96689 0.93771 3.04807 -1.17361 -1.06493 1.04544 3.10693 3.07836 -1.09450 0.96702 0.93796 3.04829 -1.17338 -1.06471 1.04562 3.10714 0.34516 -1.71830 2.48640 -2.79409 1.42563 -0.65286 2.48664 -1.71808 0.34532 -0.65198 1.42648 -2.79330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000019 0.004984 0.001338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.257055e-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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 14 15 6 7 8 9 10 16 17 11 18 19 12 13 14 20 21 15 22 23 24 25 26 27 28 29 1.2578 1.2578 1.193 1.193 1.5581 1.5581 1.5687 1.5687 1.5545 1.1027 1.1042 1.5545 1.1027 1.1042 1.5217 1.5217 1.4732 1.1063 1.1079 1.4732 1.1063 1.1079 1.1012 1.1075 1.1041 1.1041 1.1075 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 5 5 5 10 10 16 5 5 5 11 11 18 1 1 5 2 2 5 6 6 6 14 14 20 7 7 7 15 15 22 8 8 8 24 24 25 9 9 9 27 27 28 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 9 8 9 9 10 16 17 16 17 17 11 18 19 18 19 19 5 12 12 5 13 13 14 20 21 20 21 21 15 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 113.3693 109.6215 108.6986 108.6989 109.6283 106.6045 113.236 109.4858 109.3195 109.6934 109.9792 104.7832 113.2381 109.4855 109.32 109.6931 109.9771 104.7832 120.7003 121.5237 117.7757 120.7022 121.5228 117.775 111.7208 111.0944 110.9755 108.1871 108.2921 106.3626 111.7211 111.096 110.9778 108.1845 108.2909 106.362 109.4126 110.1762 112.1873 107.6974 110.2446 107.0031 112.1869 110.1753 109.4129 107.005 110.2453 107.6959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 3 4 3 14 15 14 10 11 10 17 19 17 -1 -1 -2 179.5234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5147 179.6134 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 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 1 5 5 5 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 1 12 1 12 1 12 2 13 2 13 2 13 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 24 25 26 24 25 26 27 28 29 27 28 57.0605 179.8077 -65.9332 -64.5957 58.1515 172.4106 179.24 -58.0128 56.2463 56.9878 179.7359 -66.0049 179.1588 -58.0931 56.1661 -64.673 58.075 172.3342 128.7667 -51.3816 4.3478 -175.8004 -113.7511 66.1007 4.2106 -175.8947 128.6338 -51.4716 -113.8801 66.0145 176.3753 -62.7087 55.4078 53.7432 174.6592 -67.2242 -60.9964 59.9196 178.0362 176.3949 -62.6911 55.4272 53.7619 174.676 -67.2058 -60.9762 59.9378 178.0561 19.8214 -98.3998 142.5015 -160.0291 81.7497 -37.349 142.5407 -98.3591 19.8599 -37.3531 81.7471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:12,13,10,11,6,7,14,15,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:7.2,8.2,9.3,10.3,12.1,13.1,14.1,15.1/rA:29O1O1N1N1CCCC3C3CCCCC2C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s5;s6;s7;s8;s9;s3s10;s4s11;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.580772 0.000000 6.225769 5.824744 0.000000 5.823308 6.228612 7.390748 0.000000 2.440946 2.441011 4.976507 4.976118 0.000000 3.485150 2.749929 3.485720 5.531199 1.557126 0.000000 2.750175 3.485210 5.533422 3.485180 1.557074 2.580394 0.000000 1.232824 3.491314 5.538856 5.961028 1.550204 2.521810 2.531526 0.000000 3.491322 1.232876 5.962105 5.541694 1.550310 2.531476 2.522028 2.534860 0.000000 3.668384 4.281685 2.631050 5.611299 2.609343 1.533985 3.106677 3.085665 3.939407 0.000000 4.281579 3.673328 5.605684 2.631052 2.609464 3.101563 1.534049 3.939301 3.091730 3.664631 0.000000 2.376995 3.729300 5.708885 7.416892 2.626669 3.074421 3.943897 1.511743 3.131781 3.696317 5.221967 0.000000 3.728764 2.377279 7.417926 5.715078 2.626674 3.943863 3.075240 3.131204 1.511791 5.222067 3.707265 3.779872 0.000000 5.088565 5.033025 1.160395 6.535708 3.890340 2.473553 4.434307 4.431441 4.999801 1.470657 4.666751 4.746660 6.408404 0.000000 5.032353 5.092304 6.532976 1.160360 3.890263 4.431017 2.473395 4.999282 4.435631 4.670155 1.470692 6.407901 4.755192 5.636451 0.000000 3.876021 2.687735 3.535990 6.604321 2.188646 1.099129 3.527653 2.751150 2.759007 2.152420 4.108877 2.715783 4.198134 2.705394 5.487840 0.000000 4.421849 2.600667 3.471770 5.288001 2.187175 1.098585 2.866703 3.479425 2.716264 2.157645 2.808738 4.058623 4.163779 2.660535 4.171617 1.733731 0.000000 2.694665 3.872602 6.607286 3.534635 2.189170 3.528011 1.099055 2.763447 2.748559 4.114911 2.153214 4.202108 2.713295 5.491943 2.705273 4.354999 3.853969 0.000000 2.594889 4.422514 5.294285 3.471258 2.186425 2.869227 1.098580 2.712294 3.478843 2.817375 2.156568 4.160165 4.056603 4.178889 2.659806 3.857182 3.311477 1.733982 0.000000 3.769846 4.741756 3.147194 4.715058 2.851540 2.177191 2.752359 3.458042 4.256562 1.094283 3.148476 4.399817 5.394982 2.088105 3.884113 3.069795 2.546343 3.766862 2.219093 0.000000 3.178215 4.783940 3.167259 6.214516 2.884942 2.173882 3.492630 2.767072 4.298310 1.095105 4.390322 3.211553 5.448695 2.104935 5.326652 2.501236 3.069761 4.340118 3.048126 1.762986 0.000000 4.737788 3.780711 4.706777 3.147128 2.852337 2.747201 2.177593 4.254110 3.467707 3.145571 1.094174 5.392596 4.412926 3.877925 2.087578 3.761137 2.212213 3.070542 2.544503 2.641606 4.057490 0.000000 4.787654 3.181350 6.204027 3.167421 2.884720 3.484192 2.173567 4.300708 2.773813 4.387092 1.095169 5.451145 3.227750 5.318907 2.105383 4.329503 3.034985 2.502419 3.068832 4.058344 5.131216 1.763231 0.000000 2.505517 4.663223 6.610763 8.064463 3.523254 4.121091 4.658060 2.138249 3.979856 4.584073 6.048041 1.094050 4.310429 5.655433 7.125229 3.796071 5.127058 4.726488 4.780285 5.215680 3.930853 6.317821 6.293764 0.000000 2.973625 4.140241 4.925869 7.769571 3.027304 2.918040 4.366120 2.146093 3.744772 3.247778 5.542888 1.092059 4.660620 4.062451 6.751133 2.375878 3.934663 4.839821 4.429549 4.117445 2.655534 5.505782 5.875573 1.778042 0.000000 3.174563 3.096140 6.071425 7.710058 2.796448 3.258347 4.245329 2.154238 2.731101 4.237201 5.352419 1.092010 3.344801 5.177573 6.644594 2.722291 4.052716 4.461864 4.705321 4.984571 3.974777 5.536975 5.364965 1.767094 1.791745 0.000000 3.094839 3.175207 7.709177 6.075694 2.795942 4.244837 3.258257 2.730089 2.154470 5.349940 4.245900 3.344936 1.092049 6.642888 5.184148 4.459414 4.707935 2.721693 4.048024 5.534895 5.360209 4.993579 3.989476 3.631579 4.353243 3.069202 0.000000 4.140909 2.973358 7.772828 4.934572 3.028054 4.366863 2.919991 3.745162 2.146014 5.546497 3.261856 4.661240 1.092028 6.754481 4.074035 4.836342 4.432522 2.372456 3.934418 5.512460 5.877885 4.133605 2.675863 5.191659 5.503331 4.353502 1.791759 0.000000 4.662088 2.505942 8.065159 6.618729 3.523107 4.657782 4.122102 3.978652 2.138272 6.047254 4.596176 4.309487 1.094144 7.125104 5.665574 4.721063 4.785119 3.793501 5.125417 6.320324 6.288964 5.231069 3.948310 4.790726 5.190119 3.630345 1.767209 1.778094 0.000000 0.5422636 0.4817151 0.3452582 -10.02720 -9.96813 -9.96643 -9.96637 -9.95919 -9.95914 -9.94348 -9.94344 -9.92610 -9.92608 -1.00934 -1.00562 -0.86491 -0.86456 -0.80739 -0.75833 -0.73670 -0.70942 -0.69209 -0.63022 -0.59359 -0.55191 -0.50672 -0.49077 -0.47461 -0.47378 -0.46121 -0.45396 -0.44848 -0.43043 -0.41910 -0.41629 -0.40424 -0.39529 -0.39295 -0.37708 -0.37348 -0.35937 -0.35487 -0.35315 -0.34978 -0.33467 -0.31230 -0.31151 -0.31099 -0.30981 -0.30972 -0.30832 -0.24454 -0.23262 -0.11141 -0.08844 -0.01878 -0.01776 -0.01476 -0.01330 0.02499 0.05356 0.05502 0.06558 0.08099 0.08375 0.09093 0.10002 0.10515 0.10972 0.11643 0.12876 0.13073 0.13866 0.14208 0.15010 0.15449 0.16505 0.16558 0.17305 0.18254 0.18957 0.20925 0.21379 0.21960 0.23252 0.23460 0.25245 0.25421 0.26733 0.28210 0.28575 0.29640 0.30072 0.30945 0.31302 0.31753 0.33860 0.34135 0.36077 0.36094 0.38258 0.38373 0.40385 0.41102 0.42031 0.43157 0.43985 0.44318 0.45907 0.46697 0.49096 0.49211 0.50873 0.51217 0.53924 0.54462 0.57079 0.57122 0.58689 0.59991 0.60846 0.62236 0.62923 0.64147 0.73383 0.74056 0.74871 0.77326 0.77766 0.80965 0.81645 0.85015 0.85196 0.90701 0.91304 0.92494 0.94684 0.95351 0.97043 0.98635 0.99087 1.03114 1.05708 1.06386 1.06812 1.09425 1.10740 1.12370 1.12681 1.20778 1.21526 1.23371 1.24660 1.26659 1.28678 1.30462 1.30523 1.44035 1.45882 1.67662 1.70124 22.35473 22.47236 22.47926 22.48911 22.55353 22.60048 22.60440 22.62363 22.64364 22.65670 22.67468 31.48172 31.48246 41.50466 41.52529 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13251 0.85914 0.97837 0.85206 1.14479 1.13972 1.09660 0.35554 0.37694 0.21962 1.13251 0.85914 0.97838 0.85199 1.14293 1.14185 1.09630 0.35530 0.37729 0.21957 1.16038 0.82964 0.95002 0.73067 0.96027 0.90937 0.86895 0.17542 0.18854 0.20308 1.16038 0.82964 0.95001 0.73065 0.96133 0.90842 0.86890 0.17518 0.18880 0.20309 1.17433 0.81378 0.72023 0.59026 0.86604 0.85873 0.87825 -0.05608 -0.00955 -0.11402 1.17425 0.81416 0.71962 0.68567 0.89053 0.88853 0.89649 0.15653 0.15937 0.13431 1.17425 0.81416 0.71965 0.68518 0.89038 0.88833 0.89685 0.15656 0.15908 0.13473 1.17465 0.81377 0.79170 0.38476 0.80855 0.78587 0.85813 0.11537 0.12876 0.04983 1.17465 0.81377 0.79170 0.38462 0.80730 0.78719 0.85794 0.11575 0.12836 0.04988 1.17417 0.81418 0.72448 0.65422 0.89359 0.90461 0.91859 0.12881 0.11950 0.12095 1.17417 0.81418 0.72450 0.65409 0.89331 0.90465 0.91877 0.12839 0.11938 0.12160 1.17414 0.81423 0.72684 0.71175 0.89911 0.90982 0.95409 0.16909 0.19190 0.22990 1.17414 0.81423 0.72684 0.71170 0.89952 0.90950 0.95394 0.16952 0.19181 0.22980 1.17460 0.81371 0.78166 0.31882 0.87455 0.84349 0.81889 0.17027 0.18431 0.19673 1.17460 0.81371 0.78166 0.31886 0.87521 0.84289 0.81885 0.16988 0.18473 0.19672 0.51428 0.22114 0.51305 0.22293 0.51433 0.22117 0.51301 0.22304 0.51106 0.22301 0.51048 0.22537 0.51112 0.22309 0.51042 0.22517 0.50701 0.22613 0.50787 0.23813 0.51093 0.23436 0.51093 0.23431 0.50785 0.23802 0.50697 0.22621 0.0110 -5.0546 0.0020 5.0546 -111.8489 -97.6882 -102.7354 -0.0064 12.9723 -0.0004 -7.7581 6.4026 1.3555 -0.0064 12.9723 -0.0004 0.4607 -59.5732 -0.0295 -0.1824 -108.6595 -0.0115 -0.0277 25.2110 0.0799 16.8746 -2692.6071 -1922.6302 -804.0926 0.7336 125.9247 -0.7061 0.2941 -0.5830 -0.0661 -957.8905 -480.2468 -452.8855 -0.0019 79.2068 -0.0599 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 0 192.1298999999999 AuxInfo=1/0/N:12,13,10,11,6,7,14,15,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:7.2,8.2,9.3,10.3,12.1,13.1,14.1,15.1/rA:29O1O1N1N1CCCC3C3CCCCC2C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s5;s6;s7;s8;s9;s3s10;s4s11;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.523089 0.000000 6.321921 5.898213 0.000000 5.898156 6.320899 7.804389 0.000000 2.461193 2.461216 5.018737 5.018705 0.000000 3.575771 2.740490 3.543904 5.644950 1.558064 0.000000 2.740573 3.575100 5.645437 3.543787 1.558090 2.604047 0.000000 1.257779 3.437559 5.532306 6.043174 1.568687 2.555354 2.540786 0.000000 3.436568 1.257778 6.043248 5.533056 1.568689 2.540762 2.555484 2.515544 0.000000 3.789067 4.292665 2.666228 5.789757 2.599051 1.554494 3.105610 3.113284 3.955294 0.000000 4.292753 3.788281 5.789413 2.666232 2.599106 3.104963 1.554495 3.955322 3.114310 3.666660 0.000000 2.428791 3.638534 5.554033 7.498441 2.645972 3.057090 3.958261 1.521703 3.140730 3.657854 5.232663 0.000000 3.635948 2.428786 7.498571 5.557095 2.645970 3.958298 3.058035 3.139836 1.521710 5.232715 3.660935 3.880048 0.000000 5.172320 5.075512 1.193040 6.847428 3.898951 2.506372 4.491706 4.416474 5.045861 1.473220 4.773771 4.614945 6.450232 0.000000 5.075644 5.171417 6.847208 1.193040 3.899016 4.491164 2.506382 5.045927 4.417403 4.773973 1.473226 6.450219 4.618218 5.860531 0.000000 3.951933 2.610558 3.550503 6.705029 2.188542 1.102698 3.545633 2.767394 2.747928 2.188077 4.111614 2.677154 4.215586 2.716187 5.536815 0.000000 4.496249 2.636582 3.632338 5.378927 2.187485 1.104175 2.893888 3.510633 2.731279 2.192851 2.805379 4.050852 4.161939 2.776361 4.212346 1.748286 0.000000 2.610947 3.950740 6.705640 3.550467 2.188565 3.545628 1.102704 2.748620 2.766922 4.112438 2.188078 4.216516 2.677380 5.537496 2.716332 4.360738 3.875969 0.000000 2.636420 4.495935 5.380281 3.631991 2.187508 2.894486 1.104166 2.730650 3.510649 2.806795 2.192817 4.160946 4.051069 4.213767 2.776177 3.876718 3.343173 1.748282 0.000000 3.984405 4.793825 3.192198 4.926360 2.889853 2.208683 2.799284 3.569890 4.308942 1.106313 3.153959 4.443092 5.436294 2.100410 4.013892 3.111163 2.548950 3.827742 2.279023 0.000000 3.235843 4.771047 3.193836 6.303684 2.832196 2.208352 3.399207 2.743374 4.281370 1.107875 4.324793 3.170825 5.419735 2.102926 5.347193 2.590608 3.116713 4.234344 2.921316 1.772537 0.000000 4.793753 3.983970 4.925714 3.192287 2.889796 2.798466 2.208706 4.308469 3.571057 3.153581 1.106314 5.435364 4.446012 4.013367 2.100384 3.826728 2.277588 3.111190 2.549054 2.587543 4.013040 0.000000 4.771327 3.234893 6.302932 3.193806 2.832435 3.398393 2.208378 4.281949 2.744843 4.324570 1.107871 5.420607 3.175063 5.346616 2.102914 4.233169 2.919696 2.590515 3.116707 4.013263 5.026486 1.772528 0.000000 2.571351 4.519385 6.487199 8.165711 3.545781 4.129533 4.686504 2.154568 3.943018 4.603119 6.072131 1.101213 4.355505 5.567696 7.186193 3.772527 5.133037 4.742434 4.819967 5.328359 3.953342 6.377227 6.270211 0.000000 3.019326 4.171359 4.751707 7.877569 3.087848 2.970130 4.384594 2.169058 3.843269 3.213744 5.578301 1.107543 4.813555 3.918861 6.818723 2.460785 4.010118 4.848685 4.399426 4.138625 2.612474 5.574595 5.879812 1.783491 0.000000 3.267192 2.941702 5.753708 7.778213 2.800482 3.113029 4.280190 2.191686 2.760394 4.080340 5.350242 1.104080 3.571721 4.901225 6.672001 2.495746 3.916287 4.548458 4.715631 4.923506 3.848045 5.540585 5.321498 1.809167 1.777864 0.000000 2.938568 3.267322 7.777604 5.757881 2.800488 4.279898 3.114688 2.759015 2.191685 5.349798 4.083920 3.570769 1.104077 6.671367 4.905437 4.547212 4.716257 2.497749 3.916783 5.541128 5.320052 4.926436 3.852679 3.813243 4.589284 3.507190 0.000000 4.168116 3.019053 7.878898 4.755280 3.087814 4.385184 2.970821 3.842041 2.169056 5.579193 3.217647 4.813321 1.107546 6.819837 3.922845 4.848321 4.401028 2.459686 4.010182 5.576412 5.879677 4.142698 2.617933 5.322145 5.685623 4.590171 1.777887 0.000000 4.517144 2.571444 8.165461 6.490223 3.545795 4.686359 4.130335 3.942504 2.154578 6.071920 4.605883 4.356074 1.101213 7.185844 5.570801 4.741207 4.820853 3.772732 5.133241 6.377940 6.269065 5.331058 3.957198 4.746072 5.323053 3.814801 1.809171 1.783476 0.000000 0.5634661 0.4549069 0.3352323 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= 173 173 174 174 174 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 7021 NPrTT= 35868 LenC2= 6548 LenP2D= 22275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.68D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.235951791488 -686.335790585802 -0.099838794314 -686.446198988881 -0.110408403078 -685.904051077933 0.542147910947 -686.523455969369 -0.619404891435 -686.564845328204 -0.041389358835 -686.565537104948 -0.000691776744 -686.565548240772 -0.000011135824 -686.565550823070 -0.000002582298 -686.565433012318 0.000117810752 -686.565433477025 -0.000000464707 -686.565433411266 0.000000065760 -686.565433489041 -0.000000077775 -686.565433495185 -0.000000006144 -686.565433495197 -0.000000000012 -686.565433495325 -0.000000000128 -686.565433495309 0.000000000016 -686.565433495 17 6.838563156640e+02 -3.525735506431e+03 1.191937906277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.30973085e-03 -1.98862140e+00 7.82979304e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 7 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 -0.018846540 0.005669151 0.032105203 0.018732607 0.005690848 -0.032044571 0.051720145 0.040593538 -0.030375305 -0.051977181 0.040415161 0.030382860 -0.000037080 0.011432879 -0.000107367 0.000319520 -0.004994400 -0.008446518 -0.000062507 -0.004636862 0.008519351 0.011873005 -0.004505667 -0.019474628 -0.011766542 -0.004522514 0.019504260 0.001641373 0.002505916 -0.001871634 -0.001848970 0.002324340 0.001843414 -0.006105184 -0.004597718 -0.000870395 0.006139221 -0.004587274 0.000801758 -0.049330061 -0.039608512 0.031990634 0.049514885 -0.039523152 -0.032025819 0.000927087 -0.003412145 -0.001821581 -0.003046074 0.000048515 -0.003569908 -0.000961440 -0.003404385 0.001765614 0.003026001 -0.000026376 0.003683365 -0.004258343 0.004987583 0.003958436 0.003515665 -0.001443360 0.006952610 0.004358717 0.004955359 -0.003901521 -0.003508207 -0.001325585 -0.006989853 0.001268126 -0.001263227 0.005236997 0.008472321 0.001869478 -0.002794373 0.004193952 -0.001632662 -0.009745075 -0.004180365 -0.001596536 0.009720592 -0.008506711 0.001833591 0.002764851 -0.001267419 -0.001245984 -0.005191396 0.051977181 0.017193139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.575679596725 -686.575707120360 -0.000027523635 -686.575707192361 -0.000000072002 -686.575707241021 -0.000000048659 -686.575707388816 -0.000000147795 -686.575707394742 -0.000000005926 -686.575707395437 -0.000000000695 -686.575707395501 -0.000000000063 -686.575707395510 -0.000000000009 -686.575707396 9 6.830957840224e+02 -3.509920793324e+03 1.184535097820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13256 0.85910 0.97977 0.86513 1.14878 1.13296 1.07965 0.35783 0.38091 0.23826 1.13256 0.85910 0.97978 0.86510 1.14756 1.13425 1.07956 0.35773 0.38120 0.23805 1.16046 0.82960 0.95531 0.75260 0.97279 0.87998 0.85144 0.17925 0.20445 0.21606 1.16046 0.82960 0.95531 0.75260 0.97316 0.87965 0.85140 0.17915 0.20455 0.21607 1.17437 0.81380 0.72058 0.59690 0.86530 0.85052 0.86904 -0.02928 -0.00185 -0.09175 1.17428 0.81417 0.71995 0.69452 0.88899 0.88416 0.88908 0.15114 0.15464 0.12716 1.17428 0.81417 0.71996 0.69445 0.88874 0.88437 0.88910 0.15083 0.15502 0.12720 1.17472 0.81377 0.79208 0.39243 0.81424 0.77265 0.83620 0.10287 0.13917 0.04710 1.17472 0.81377 0.79209 0.39238 0.81325 0.77352 0.83630 0.10336 0.13876 0.04698 1.17421 0.81420 0.72330 0.66408 0.87547 0.90736 0.91420 0.11496 0.13074 0.12894 1.17421 0.81420 0.72330 0.66406 0.87527 0.90752 0.91424 0.11466 0.13097 0.12899 1.17418 0.81426 0.72464 0.72509 0.88643 0.90965 0.94817 0.16244 0.20043 0.23664 1.17418 0.81426 0.72463 0.72509 0.88665 0.90943 0.94819 0.16269 0.20023 0.23663 1.17465 0.81374 0.78576 0.33396 0.88155 0.81965 0.80189 0.15521 0.19409 0.20119 1.17465 0.81374 0.78576 0.33398 0.88181 0.81941 0.80186 0.15503 0.19427 0.20120 0.51184 0.22137 0.51101 0.22798 0.51184 0.22133 0.51101 0.22801 0.50625 0.23041 0.50528 0.23343 0.50626 0.23046 0.50527 0.23335 0.50382 0.23062 0.50121 0.24508 0.50542 0.23129 0.50542 0.23121 0.50119 0.24508 0.50382 0.23064 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N 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 -0.174930 -0.174891 -0.001944 -0.001959 0.232382 -0.498093 -0.498123 0.114793 0.114870 -0.447466 -0.447427 -0.781924 -0.781969 -0.161705 -0.161719 0.266791 0.261005 0.266830 0.260988 0.263339 0.261289 0.263284 0.261386 0.265561 0.253709 0.263285 0.263364 0.253730 0.265545 0.00000 2.64494771e-03 -1.71484422e+00 9.14762610e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0067 -4.3587 0.0023 4.3587 -116.4788 -96.6197 -102.0391 -0.0189 12.7886 0.0145 -11.4330 8.4262 3.0068 -0.0189 12.7886 0.0145 0.2538 -36.5027 -0.0150 -0.1859 -113.7580 0.0038 -0.0366 30.8484 0.0202 12.9606 -3043.9611 -1827.4181 -779.7089 -0.1143 127.5013 -0.8986 0.4018 -0.1527 0.1637 -964.0459 -504.8757 -443.4524 0.1049 67.1426 -0.1204 0 -686.5757074 6.998E-9 3.292E-5 -8.5001217,6.2646583,2.2354634,-0.0140257,9.5080227,0.010747 C01 [X(C11H14N2O2)] 0.0026449 -1.7148442 0.0009148 @ -0.000030753 -0.000005041 0.000016978 0.000056682 -0.000016371 0.000002726 -0.000084738 -0.000065843 0.000038989 0.000088222 -0.000054428 -0.000044515 0.000059320 -0.000035893 0.000020712 -0.000005488 0.000001350 -0.000022585 -0.000019733 -0.000007040 0.000010234 0.000041409 -0.000021226 -0.000009186 -0.000115843 0.000020139 -0.000023656 0.000008634 -0.000007873 0.000010957 -0.000014587 -0.000003728 -0.000022794 -0.000042065 -0.000009945 0.000060532 0.000052829 -0.000018488 -0.000049337 0.000074068 0.000080104 0.000004552 -0.000081413 0.000053275 0.000010237 -0.000012510 0.000013718 -0.000008413 0.000005321 -0.000007094 0.000011466 0.000016223 0.000008972 0.000005807 0.000006383 -0.000005858 -0.000007234 0.000010757 0.000000581 -0.000000329 -0.000006265 0.000019377 -0.000001022 -0.000010267 -0.000004125 0.000003422 0.000007926 0.000011204 -0.000001727 -0.000012546 0.000033674 -0.000020935 0.000016862 -0.000000353 -0.000016852 0.000011332 -0.000012772 -0.000010317 -0.000020748 -0.000005008 0.000008230 -0.000011232 0.000005153 0.000014359 0.000012220 0.000033539 0.000019701 192.1298999999999 AuxInfo=1/0/N:12,13,10,11,6,7,14,15,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:7.2,8.2,9.3,10.3,12.1,13.1,14.1,15.1/rA:29O1O1N1N1CCCC3C3CCCCC2C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s5;s6;s7;s8;s9;s3s10;s4s11;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000021395 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,14,15,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:7.2,8.2,9.3,10.3,12.1,13.1,14.1,15.1/rA:29O1O1N1N1CCCC3C3CCCCC2C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s5;s6;s7;s8;s9;s3s10;s4s11;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17784.inp" -scrdir="/scratch/" chk=000021395-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 000021395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000235 0.000048 0.029044 0.011425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.995071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.7142223761 178 416 178 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:12,13,10,11,6,7,14,15,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:7.2,8.2,9.3,10.3,12.1,13.1,14.1,15.1/rA:29O1O1N1N1CCCC3C3CCCCC2C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s5;s6;s7;s8;s9;s3s10;s4s11;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.523089 0.000000 6.321921 5.898213 0.000000 5.898156 6.320899 7.804389 0.000000 2.461193 2.461216 5.018737 5.018704 0.000000 3.575770 2.740490 3.543904 5.644950 1.558064 0.000000 2.740574 3.575100 5.645437 3.543787 1.558090 2.604047 0.000000 1.257779 3.437558 5.532307 6.043174 1.568687 2.555354 2.540786 0.000000 3.436568 1.257778 6.043248 5.533056 1.568689 2.540762 2.555484 2.515544 0.000000 3.789067 4.292665 2.666228 5.789757 2.599052 1.554495 3.105610 3.113285 3.955294 0.000000 4.292754 3.788280 5.789413 2.666233 2.599105 3.104963 1.554495 3.955322 3.114309 3.666659 0.000000 2.428791 3.638534 5.554032 7.498441 2.645972 3.057090 3.958261 1.521702 3.140729 3.657854 5.232662 0.000000 3.635948 2.428786 7.498571 5.557095 2.645970 3.958298 3.058036 3.139836 1.521710 5.232716 3.660935 3.880048 0.000000 5.172320 5.075512 1.193039 6.847428 3.898952 2.506373 4.491707 4.416475 5.045861 1.473221 4.773771 4.614945 6.450232 0.000000 5.075645 5.171417 6.847208 1.193039 3.899016 4.491164 2.506382 5.045927 4.417403 4.773974 1.473227 6.450219 4.618219 5.860531 0.000000 3.951933 2.610557 3.550503 6.705028 2.188542 1.102698 3.545633 2.767394 2.747927 2.188077 4.111613 2.677154 4.215585 2.716188 5.536815 0.000000 4.496250 2.636581 3.632338 5.378927 2.187485 1.104176 2.893888 3.510634 2.731279 2.192851 2.805379 4.050852 4.161939 2.776362 4.212346 1.748286 0.000000 2.610947 3.950740 6.705640 3.550466 2.188565 3.545627 1.102703 2.748620 2.766922 4.112437 2.188077 4.216516 2.677380 5.537497 2.716332 4.360737 3.875969 0.000000 2.636421 4.495935 5.380281 3.631990 2.187508 2.894486 1.104166 2.730651 3.510649 2.806795 2.192817 4.160947 4.051070 4.213768 2.776176 3.876718 3.343173 1.748282 0.000000 3.984406 4.793825 3.192198 4.926361 2.889853 2.208683 2.799284 3.569891 4.308942 1.106313 3.153959 4.443092 5.436295 2.100410 4.013892 3.111163 2.548951 3.827742 2.279023 0.000000 3.235843 4.771047 3.193837 6.303684 2.832196 2.208351 3.399207 2.743375 4.281370 1.107875 4.324793 3.170824 5.419735 2.102927 5.347193 2.590608 3.116714 4.234344 2.921317 1.772537 0.000000 4.793753 3.983970 4.925714 3.192287 2.889796 2.798466 2.208705 4.308470 3.571057 3.153581 1.106314 5.435363 4.446012 4.013367 2.100384 3.826728 2.277588 3.111190 2.549053 2.587544 4.013040 0.000000 4.771327 3.234893 6.302932 3.193806 2.832434 3.398393 2.208378 4.281949 2.744843 4.324570 1.107871 5.420607 3.175063 5.346616 2.102914 4.233169 2.919696 2.590515 3.116707 4.013263 5.026486 1.772527 0.000000 2.571350 4.519385 6.487199 8.165710 3.545781 4.129533 4.686504 2.154568 3.943018 4.603119 6.072131 1.101213 4.355505 5.567696 7.186193 3.772526 5.133037 4.742434 4.819968 5.328359 3.953342 6.377227 6.270211 0.000000 3.019326 4.171358 4.751707 7.877569 3.087848 2.970129 4.384594 2.169058 3.843268 3.213744 5.578300 1.107543 4.813554 3.918862 6.818723 2.460785 4.010119 4.848685 4.399426 4.138625 2.612474 5.574596 5.879812 1.783491 0.000000 3.267192 2.941702 5.753707 7.778213 2.800482 3.113028 4.280189 2.191686 2.760393 4.080341 5.350242 1.104079 3.571721 4.901225 6.672001 2.495746 3.916287 4.548458 4.715632 4.923507 3.848045 5.540585 5.321498 1.809167 1.777864 0.000000 2.938568 3.267322 7.777603 5.757881 2.800488 4.279898 3.114687 2.759015 2.191685 5.349798 4.083919 3.570770 1.104077 6.671367 4.905437 4.547212 4.716257 2.497749 3.916783 5.541128 5.320051 4.926435 3.852679 3.813244 4.589284 3.507190 0.000000 4.168116 3.019053 7.878897 4.755280 3.087813 4.385184 2.970821 3.842040 2.169055 5.579192 3.217646 4.813320 1.107546 6.819837 3.922845 4.848320 4.401027 2.459686 4.010182 5.576412 5.879676 4.142697 2.617933 5.322145 5.685622 4.590170 1.777887 0.000000 4.517144 2.571444 8.165460 6.490223 3.545795 4.686359 4.130335 3.942503 2.154578 6.071920 4.605882 4.356073 1.101212 7.185845 5.570800 4.741206 4.820852 3.772732 5.133240 6.377940 6.269065 5.331058 3.957198 4.746072 5.323053 3.814801 1.809172 1.783475 0.000000 C11H14N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:12,13,10,11,6,7,14,15,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:7.2,8.2,9.3,10.3,12.1,13.1,14.1,15.1/rA:29O1O1N1N1CCCC3C3CCCCC2C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s2s5;s6;s7;s8;s9;s3s10;s4s11;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5634661 0.4549069 0.3352323 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= 7021 NPrTT= 35868 LenC2= 6548 LenP2D= 22275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.68D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.253565694329 -686.344366076305 -0.090800381976 -686.447095295891 -0.102729219586 -685.894412707440 0.552682588450 -686.536798808321 -0.642386100880 -686.574632321547 -0.037833513226 -686.575736844693 -0.001104523146 -686.575742719703 -0.000005875010 -686.575744852392 -0.000002132689 -686.575692122544 0.000052729849 -686.575692434709 -0.000000312166 -686.575692372572 0.000000062138 -686.575692448300 -0.000000075728 -686.575692457399 -0.000000009099 -686.575692457580 -0.000000000182 -686.575692457678 -0.000000000098 -686.575692457689 -0.000000000011 -686.575692458 17 6.830958416149e+02 -3.509920846263e+03 1.184535089814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782506. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 1.97D+02 6.61D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.35D+02 2.85D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 5.41D-01 1.10D-01. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 5.05D-04 2.23D-03. 52 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 5.26D-08 3.46D-05. 5 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 4.38D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 1.46D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 407 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.444 -0.011 123.157 -10.709 0.009 115.366 242.685 -0.036 187.092 -52.653 0.047 249.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1643.600S 2017-04-26T10:17:04.000+02:00 -18.79717 -18.79716 -14.02938 -14.02937 -10.03141 -10.03138 -9.97132 -9.97131 -9.97108 -9.96470 -9.96469 -9.94663 -9.94661 -9.93148 -9.93145 -0.99651 -0.99223 -0.85253 -0.85206 -0.80303 -0.75364 -0.73242 -0.70761 -0.68937 -0.63176 -0.59387 -0.54751 -0.50570 -0.48908 -0.47587 -0.46703 -0.45925 -0.45203 -0.44466 -0.42602 -0.41691 -0.41015 -0.40409 -0.39575 -0.39299 -0.37516 -0.37363 -0.35879 -0.35214 -0.35120 -0.34409 -0.33669 -0.31457 -0.31355 -0.30464 -0.30458 -0.30425 -0.30356 -0.24652 -0.23427 -0.12179 -0.08954 -0.02950 -0.02858 -0.02435 -0.02424 0.02259 0.05003 0.05155 0.06210 0.07731 0.07879 0.08762 0.09704 0.10458 0.10778 0.10823 0.12335 0.12656 0.13377 0.13824 0.14331 0.14494 0.16050 0.16243 0.16362 0.17477 0.18534 0.20939 0.21196 0.21254 0.22239 0.22927 0.25176 0.25635 0.26869 0.27975 0.29122 0.29701 0.29977 0.30588 0.30828 0.32362 0.33598 0.33833 0.35580 0.35723 0.36988 0.38324 0.39669 0.40688 0.41036 0.42869 0.43597 0.43903 0.44953 0.45286 0.47938 0.48031 0.49661 0.49872 0.53397 0.53399 0.56319 0.57059 0.58259 0.59358 0.60068 0.62110 0.62914 0.63897 0.71552 0.73303 0.74395 0.76077 0.77400 0.78506 0.79592 0.84427 0.84520 0.87567 0.89666 0.91428 0.93399 0.94120 0.96783 0.97380 1.00024 1.02350 1.05444 1.06206 1.07265 1.07545 1.08698 1.11518 1.11845 1.19337 1.19591 1.22565 1.24298 1.26189 1.28465 1.29311 1.29817 1.41508 1.48249 1.66794 1.69860 22.34687 22.45818 22.47171 22.47902 22.54527 22.59157 22.59719 22.61683 22.63444 22.64591 22.66834 31.46919 31.46928 41.49640 41.52303 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N 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 -0.174913 -0.174876 -0.001943 -0.001959 0.232248 -0.498010 -0.498041 0.114783 0.114867 -0.447446 -0.447411 -0.781901 -0.781946 -0.161707 -0.161720 0.266789 0.260968 0.266828 0.260951 0.263318 0.261284 0.263264 0.261382 0.265559 0.253705 0.263288 0.263367 0.253726 0.265543 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 O O N N C C C C C C C C C C C -0.174913 -0.174876 -0.001943 -0.001959 0.232248 0.029747 0.029738 0.114783 0.114867 0.077156 0.077235 0.000651 0.000691 -0.161707 -0.161720 0.00000 -1.06871649e-03 -1.71474618e+00 -3.46905075e-04 1.44444231e+02 -1.06593401e-02 1.23156741e+02 -1.07086000e+01 9.23526741e-03 1.15365726e+02 -16.3078 -10.0099 -0.0006 -0.0001 0.0004 6.2928 30.9926 37.4771 45.4358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9722 37.3919 45.3348 59.6951 81.2068 93.2090 94.3424 102.6727 143.0302 151.4858 157.5726 183.9045 234.0773 256.5549 281.1531 317.2461 333.0647 370.5846 373.5468 398.9561 424.0336 479.0902 498.5460 516.8068 572.3586 595.0448 604.9573 701.8617 724.7953 765.2049 820.8330 894.5838 938.9496 939.0338 948.1413 969.5962 987.4672 1028.4063 1034.7625 1038.7268 1058.6472 1090.5104 1140.5869 1144.2851 1167.7454 1213.4475 1232.0271 1273.4680 1275.9490 1285.1980 1301.4706 1342.1630 1349.5456 1379.3039 1381.1220 1441.8450 1443.0867 1448.7474 1451.9190 1456.0949 1459.5791 1479.6179 1480.6592 1605.2561 1626.8580 2202.4254 2202.5544 2984.8226 2985.0171 2988.6990 2988.9531 3026.8542 3028.3779 3040.3321 3041.6360 3069.5302 3070.2992 3083.4881 3085.8093 3121.1087 3121.2987 7.5551 6.7719 4.1060 6.3705 6.0959 2.4947 2.4233 5.9286 2.9459 1.2132 1.0997 5.1451 4.4776 3.3445 3.3061 3.7948 3.0801 3.5403 3.7657 4.0943 3.7138 5.1716 4.8924 4.3335 2.9832 2.8264 4.2569 2.5711 1.3747 1.4847 2.5864 3.2002 4.0889 3.6696 2.2203 1.9907 1.6180 2.5889 2.0215 2.5436 2.9584 2.2786 3.1075 2.1699 1.7747 1.6904 1.7628 1.2398 1.3202 1.1476 1.2202 1.3986 1.4344 1.2178 1.2148 1.0692 1.0656 1.0873 1.0734 1.0598 1.0599 1.0785 1.0798 8.7073 9.1568 12.4373 12.4427 1.0390 1.0390 1.0595 1.0597 1.0658 1.0623 1.0969 1.0991 1.0941 1.0938 1.1006 1.1010 1.1008 1.1009 0.0043 0.0056 0.0050 0.0134 0.0237 0.0128 0.0127 0.0368 0.0355 0.0164 0.0161 0.1025 0.1445 0.1297 0.1540 0.2250 0.2013 0.2865 0.3096 0.3840 0.3934 0.6994 0.7164 0.6819 0.5758 0.5896 0.9179 0.7462 0.4255 0.5122 1.0267 1.5089 2.1240 1.9065 1.1760 1.1027 0.9296 1.6132 1.2753 1.6170 1.9535 1.5965 2.3819 1.6740 1.4259 1.4665 1.5765 1.1846 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