Gaussian 09 GINC-KIMIK2024 CBGUSER 000102083 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.09230000000001 0 1 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3/rA:22NC3CCC3C3C3CCHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s1;s1;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4194.inp" -scrdir="/scratch/" chk=000102083.chk nprocshared=4 mem=7GB #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 000102083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 3 8 9 3 4 5 10 11 6 12 13 7 14 7 15 16 17 18 19 20 21 22 1.4598 1.4634 1.4634 1.4827 1.5052 1.3418 1.0986 1.0978 1.5019 1.0939 1.0942 1.4398 1.0782 1.3403 1.0795 1.0779 1.0948 1.0964 1.0966 1.0957 1.096 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 3 3 4 1 1 1 2 2 10 2 2 2 6 6 12 2 2 7 4 4 7 5 5 6 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 9 4 5 5 2 10 11 10 11 11 6 12 13 12 13 13 7 14 14 7 15 15 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 110.5492 110.5512 110.3533 122.3174 128.2609 109.4218 112.4135 110.7934 109.4293 110.0556 107.4945 106.4203 101.9853 112.0605 111.3637 110.5645 110.8496 109.821 109.4753 126.4838 124.0408 109.5198 125.0313 125.4489 109.5978 124.2675 126.1347 112.2596 112.2536 110.1707 108.6662 105.4146 107.7552 110.5567 112.2336 110.5725 108.3504 106.5543 108.3715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 12 12 13 13 2 2 14 14 4 4 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 10 11 2 10 11 17 18 19 17 18 19 20 21 22 20 21 22 1 10 11 1 10 11 6 12 13 6 12 13 7 14 7 14 7 15 7 15 7 15 6 16 6 16 5 16 5 16 -60.0009 63.6011 -179.361 177.5041 -58.894 58.1439 65.8698 -56.8914 -176.9797 -171.5196 65.7192 -54.3691 -177.1593 61.7401 -59.3986 60.2313 -60.8694 177.992 -57.9836 178.0042 62.499 122.0079 -2.0043 -117.5095 -179.9985 61.7406 -61.7216 0.0085 -118.2523 118.2855 -179.9968 -0.0507 -0.0044 179.9417 -0.0099 179.9815 119.3131 -60.6956 -118.6529 61.3384 -0.0022 -179.9933 -179.9499 0.059 0.0079 179.9988 -179.9834 0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3151 LenP2D= 11374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.67D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00478 0.00856 0.00904 0.01077 0.01303 0.01589 0.02119 0.02439 0.02519 0.03791 0.05104 0.05469 0.06677 0.07043 0.07145 0.07196 0.07515 0.07539 0.08699 0.09714 0.10035 0.13321 0.15853 0.15979 0.15994 0.16000 0.16000 0.16001 0.16030 0.16151 0.16347 0.17663 0.18290 0.21978 0.22217 0.24786 0.25049 0.30670 0.31435 0.33708 0.33895 0.33990 0.34097 0.34144 0.34201 0.34253 0.34292 0.34374 0.34638 0.34879 0.36092 0.36207 0.36238 0.36364 0.36779 0.37217 0.40433 0.52187 0.56858 RFO step: Lambda=-6.59017704D-08. 1 2 3 0.00166413 0.00000132 0.00000000 0.00000091 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.81642 2.79119 2.78916 2.84930 2.87265 2.60153 2.11931 2.09754 2.86592 2.09507 2.09755 2.79201 2.06790 2.59927 2.06496 2.06630 2.08559 2.11764 2.08790 2.08797 2.11781 2.08828 1.96274 1.95617 1.95552 2.15319 2.23780 1.89204 1.96412 1.95158 1.85891 1.90788 1.91692 1.86093 1.81398 1.94032 1.94398 1.97262 1.95408 1.84190 1.91351 2.19354 2.17614 1.89977 2.16727 2.21613 1.90547 2.17407 2.20363 1.91577 1.97254 1.91342 1.88054 1.89230 1.88734 1.91245 1.98133 1.91596 1.88086 1.88572 1.88489 -1.15593 0.99941 3.02585 2.90554 -1.22230 0.80414 0.95579 -1.14391 3.03257 -3.10534 1.07815 -1.02856 -3.06308 1.11649 -0.99481 0.99453 -1.10908 3.06280 -0.93560 -3.11508 1.13206 2.22756 0.04807 -1.98797 -3.12623 1.02967 -1.01918 -0.00249 -2.12978 2.10456 3.12193 -0.02234 -0.00068 3.13823 0.00498 -3.13295 2.11066 -1.02726 -2.09527 1.04999 0.00401 3.13953 -3.13494 0.00058 -0.00555 -3.14095 3.13224 -0.00315 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00012 0.00004 0.00008 0.00003 0.00007 -0.00005 0.00012 0.00004 0.00009 0.00001 -0.00005 0.00005 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00006 -0.00009 0.00002 -0.00006 0.00004 0.00001 0.00006 0.00004 0.00002 -0.00001 -0.00011 -0.00001 -0.00003 0.00009 -0.00006 -0.00010 0.00002 0.00008 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00010 -0.00006 0.00012 0.00007 0.00005 -0.00001 -0.00007 0.00007 0.00004 -0.00006 0.00072 0.00078 0.00080 0.00072 0.00079 0.00081 0.00086 0.00096 0.00094 0.00080 0.00090 0.00087 0.00019 0.00007 0.00021 0.00017 0.00005 0.00019 0.00060 0.00051 0.00059 0.00114 0.00106 0.00114 0.00057 0.00066 0.00055 0.00012 0.00021 0.00010 -0.00056 -0.00054 -0.00008 -0.00006 -0.00012 0.00003 -0.00008 0.00007 -0.00004 0.00011 0.00000 -0.00006 -0.00002 -0.00009 0.00007 0.00014 -0.00008 -0.00001 -0.00007 0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00012 0.00002 0.00007 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00007 -0.00003 0.00001 0.00000 -0.00003 0.00010 0.00009 0.00000 -0.00005 0.00003 -0.00004 0.00006 0.00005 -0.00006 -0.00002 0.00001 -0.00001 0.00002 0.00013 -0.00010 0.00037 -0.00038 -0.00004 0.00002 0.00002 0.00003 -0.00012 0.00009 -0.00001 -0.00004 0.00005 -0.00010 0.00000 -0.00007 -0.00011 0.00027 0.00003 -0.00008 0.00003 -0.00009 0.00003 0.00015 -0.00003 -0.00047 -0.00053 -0.00046 -0.00065 -0.00071 -0.00064 0.00003 0.00024 0.00025 0.00021 0.00042 0.00043 0.00015 0.00015 0.00023 0.00004 0.00003 0.00012 0.00085 0.00085 0.00088 0.00226 0.00225 0.00229 0.00009 0.00021 0.00058 -0.00108 -0.00096 -0.00059 -0.00042 -0.00083 0.00082 0.00041 0.00096 0.00071 0.00093 0.00067 0.00063 0.00037 -0.00020 -0.00039 0.00020 0.00001 -0.00051 -0.00032 -0.00025 -0.00005 -0.00019 0.00006 0.00009 0.00000 0.00002 -0.00005 0.00013 0.00004 -0.00004 0.00003 0.00002 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00007 -0.00003 0.00003 0.00001 0.00003 0.00000 0.00010 -0.00006 -0.00001 0.00004 0.00003 0.00010 0.00007 -0.00007 -0.00013 0.00000 -0.00004 0.00011 0.00006 -0.00021 0.00039 -0.00030 -0.00003 0.00003 0.00000 0.00003 -0.00012 0.00010 0.00000 -0.00005 0.00005 -0.00012 0.00000 -0.00017 -0.00017 0.00038 0.00011 -0.00003 0.00001 -0.00016 0.00010 0.00019 -0.00010 0.00025 0.00025 0.00034 0.00007 0.00007 0.00017 0.00090 0.00120 0.00118 0.00101 0.00132 0.00130 0.00034 0.00022 0.00045 0.00020 0.00008 0.00031 0.00145 0.00136 0.00147 0.00340 0.00331 0.00343 0.00066 0.00087 0.00113 -0.00096 -0.00075 -0.00049 -0.00098 -0.00136 0.00074 0.00036 0.00085 0.00074 0.00084 0.00074 0.00059 0.00048 -0.00020 -0.00046 0.00018 -0.00008 -0.00044 -0.00017 -0.00033 -0.00006 2.81623 2.79125 2.78925 2.84929 2.87267 2.60148 2.11944 2.09757 2.86588 2.09511 2.09757 2.79204 2.06791 2.59925 2.06497 2.06632 2.08561 2.11767 2.08783 2.08794 2.11784 2.08829 1.96278 1.95618 1.95562 2.15313 2.23779 1.89208 1.96415 1.95168 1.85898 1.90781 1.91679 1.86093 1.81394 1.94043 1.94405 1.97241 1.95446 1.84160 1.91347 2.19357 2.17614 1.89980 2.16715 2.21623 1.90547 2.17403 2.20367 1.91565 1.97254 1.91325 1.88037 1.89268 1.88744 1.91242 1.98134 1.91580 1.88096 1.88590 1.88479 -1.15569 0.99966 3.02619 2.90562 -1.22222 0.80430 0.95668 -1.14271 3.03376 -3.10433 1.07946 -1.02725 -3.06274 1.11671 -0.99437 0.99473 -1.10900 3.06311 -0.93415 -3.11373 1.13354 2.23096 0.05138 -1.98454 -3.12558 1.03054 -1.01806 -0.00346 -2.13053 2.10407 3.12095 -0.02370 0.00006 3.13859 0.00582 -3.13221 2.11151 -1.02652 -2.09468 1.05047 0.00382 3.13907 -3.13475 0.00051 -0.00600 -3.14112 3.13191 -0.00321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000014 0.005872 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.903798e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 3 8 9 3 4 5 10 11 6 12 13 7 14 7 15 16 17 18 19 20 21 22 1.4904 1.477 1.476 1.5078 1.5201 1.3767 1.1215 1.11 1.5166 1.1087 1.11 1.4775 1.0943 1.3755 1.0927 1.0934 1.1036 1.1206 1.1049 1.1049 1.1207 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 3 3 4 1 1 1 2 2 10 2 2 2 6 6 12 2 2 7 4 4 7 5 5 6 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 9 4 5 5 2 10 11 10 11 11 6 12 13 12 13 13 7 14 14 7 15 15 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 112.457 112.0804 112.043 123.3688 128.2162 108.4057 112.5357 111.8174 106.5076 109.3136 109.8312 106.6234 103.9333 111.172 111.382 113.0227 111.9604 105.533 109.6358 125.6804 124.6835 108.849 124.1757 126.975 109.1752 124.5653 126.2585 109.7655 113.0179 109.6311 107.7472 108.4208 108.1365 109.5753 113.5219 109.7764 107.7652 108.0436 107.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 12 12 13 13 2 2 14 14 4 4 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 2 10 11 2 10 11 17 18 19 17 18 19 20 21 22 20 21 22 1 10 11 1 10 11 6 12 13 6 12 13 7 14 7 14 7 15 7 15 7 15 6 16 6 16 5 16 5 -66.2301 57.262 173.3683 166.4754 -70.0325 46.0738 54.7626 -65.5412 173.7536 -177.923 61.7732 -58.932 -175.5015 63.9704 -56.9986 56.9825 -63.5456 175.4854 -53.6058 -178.4811 64.8624 127.6296 2.7543 -113.9023 -179.1199 58.9955 -58.3949 -0.1428 -122.0273 120.5822 178.8735 -1.2799 -0.0392 179.8074 0.2852 -179.5047 120.9322 -58.8577 -120.0502 60.1599 0.2299 179.8819 -179.6186 0.0334 -0.3183 -179.9629 179.4641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3/rA:22NC3CCC3C3C3CCHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s1;s1;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.445476 0.000000 1.459847 1.482746 0.000000 3.115724 1.505173 2.617317 0.000000 3.560531 1.341845 2.542282 2.325785 0.000000 4.403820 2.336721 3.771145 1.501935 2.272405 0.000000 4.575472 2.271970 3.723812 2.323206 1.439805 1.340253 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0.83579 0.42557 0.54955 0.29828 1.12620 -0.18726 0.72105 1.51247 0.81689 -0.66077 0.50999 0.31931 -0.67709 0.18415 0.60420 0.44052 -0.22595 -0.26912 0.20335 -0.20505 -0.14106 -0.00892 0.01737 -0.11066 0.00011 0.15761 0.05764 -0.02702 0.00482 0.03611 -0.00016 -0.00007 -0.00035 -0.00017 -0.00016 -0.00008 -0.00005 -0.00005 0.00000 0.02721 -0.00854 -0.03439 -0.08606 0.03147 -0.05293 -0.07667 0.02330 -0.00973 0.01619 -0.08975 -0.09709 -0.02984 0.02014 0.11218 0.01904 0.01533 -0.13001 0.17521 -0.04426 0.00009 -0.02624 0.00854 0.00125 0.04834 -0.00048 0.00245 -0.02324 -0.00893 -0.04325 0.01331 0.02871 0.01111 -0.00743 -0.01872 -0.08610 0.00997 -0.06240 -0.04109 0.01140 0.02222 -0.01795 0.06178 0.05370 -0.01265 0.05516 -0.00906 -0.02745 0.02604 -0.00868 -0.01971 0.01073 -0.07808 0.08959 0.00336 -0.05159 -0.06808 -0.03550 -0.07792 0.04339 -0.01924 -0.00997 -0.01254 -0.00565 -0.01081 -0.05800 -0.00718 0.00794 -0.08746 -0.03249 -0.02385 0.00366 -0.06850 -0.03388 -0.01051 0.00728 -0.01013 -0.09744 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1.00894 0.13302 0.74414 -0.63398 0.45495 -0.31275 -1.74962 0.56145 0.67385 0.84963 0.33201 0.53984 -0.70723 -0.48515 0.85130 -0.08497 0.55831 0.20404 -0.00025 0.00001 0.01762 -0.13683 0.00508 0.07855 0.05945 0.00029 0.01586 0.02741 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15939 0.83088 0.83771 0.71804 0.91429 1.19383 0.91174 0.07560 0.36873 0.04778 1.17438 0.81395 0.75629 0.35974 0.90835 0.89596 0.78539 -0.14537 -0.16733 0.15789 1.17424 0.81410 0.73170 0.66238 0.86943 0.93395 0.87668 0.07863 0.27494 0.13479 1.17420 0.81417 0.73109 0.64112 0.88184 0.91536 0.92206 0.10233 0.14968 0.23431 1.17436 0.81404 0.75236 0.53938 0.90292 0.94793 0.79345 0.09660 0.21263 0.24207 1.17441 0.81417 0.75437 0.49050 0.88724 0.93083 0.78524 0.11001 0.08673 0.23259 1.17440 0.81413 0.76125 0.45770 0.91446 0.93205 0.78472 0.14491 0.03156 0.22947 1.17424 0.81431 0.73425 0.68441 0.95848 0.89840 0.84410 0.23437 0.18299 0.12142 1.17425 0.81429 0.73656 0.67149 0.81957 0.94396 0.93527 0.10639 0.21203 0.21808 0.51980 0.27795 0.51831 0.25965 0.50541 0.23875 0.50727 0.25559 0.52281 0.21460 0.51996 0.23958 0.52229 0.23301 0.51639 0.23363 0.51744 0.28997 0.51717 0.26068 0.51688 0.25291 0.51816 0.29187 0.51731 0.25304 0.7767 0.3916 -0.1447 0.8818 -52.6642 -54.0230 -55.6648 1.3698 -1.2328 0.2523 1.4531 0.0943 -1.5474 1.3698 -1.2328 0.2523 -14.5504 1.5811 -2.0816 -14.4188 0.4784 4.8279 1.0930 -4.5404 -3.3014 1.7062 -1394.8250 -254.3269 -236.4235 -24.9536 -10.4711 -4.2819 -4.4182 7.2254 1.1430 -277.1474 -286.6642 -82.6297 -2.4901 -2.5267 -3.8613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3/rA:22NC3CCC3C3C3CCHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s1;s1;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.493423 0.000000 1.490385 1.507783 0.000000 3.151297 1.520139 2.665632 0.000000 3.670378 1.376669 2.595542 2.351079 0.000000 4.490121 2.391879 3.850735 1.516579 2.325907 0.000000 4.702380 2.333481 3.809106 2.353683 1.477468 1.375475 0.000000 1.477036 3.033185 2.466712 3.725048 3.845001 4.770247 4.815719 0.000000 1.475959 3.794007 2.460387 4.456403 4.965376 5.870606 6.089354 2.448762 0.000000 2.172873 2.156314 1.121491 3.576101 2.730938 4.528307 4.155362 2.741887 2.836121 0.000000 2.096039 2.154292 1.109969 2.996106 3.265116 4.263919 4.363205 3.390962 2.560488 1.789416 0.000000 2.907776 2.181132 2.979112 1.108666 3.123224 2.200979 3.136072 3.300060 4.212395 3.958427 3.419916 0.000000 3.514215 2.184766 2.979104 1.109975 3.116979 2.188857 3.121200 4.415655 4.577847 3.972713 2.888738 1.766429 0.000000 4.109612 2.202275 2.962578 3.414559 1.094285 3.368680 2.284819 4.145436 5.267054 2.654885 3.660590 4.132077 4.127953 0.000000 5.378521 3.448751 4.863515 2.314280 3.389132 1.092731 2.212245 5.634194 6.740269 5.599579 5.205567 2.734663 2.725878 4.395581 0.000000 5.726991 3.373848 4.804724 3.417470 2.282903 2.206029 1.093440 5.715307 7.114821 5.010579 5.368467 4.149842 4.133480 2.720522 2.679423 0.000000 2.121839 2.648222 2.679443 3.199040 3.230736 3.982542 3.992028 1.103648 3.401535 3.018204 3.708865 2.777681 4.091357 3.632763 4.808387 4.829194 0.000000 2.175270 3.544800 2.820884 4.537094 4.105764 5.466984 5.252630 1.120604 2.774407 2.630036 3.768054 4.280198 5.247725 4.107894 6.405597 6.052815 1.796597 0.000000 2.121061 3.978503 3.416762 4.394791 4.851800 5.469551 5.681849 1.104868 2.693611 3.778848 4.206942 3.729307 5.027693 5.215229 6.213374 6.580254 1.791481 1.802026 0.000000 2.119446 4.591425 3.412999 5.044055 5.783703 6.465106 6.803201 2.677167 1.104906 3.840524 3.576301 4.572315 5.188646 6.143158 7.247476 7.833801 3.679808 3.094047 2.446573 0.000000 2.180529 4.256831 2.808089 5.195363 5.238854 6.515959 6.519585 2.795555 1.120695 2.728532 2.963718 5.071062 5.387280 5.310422 7.465442 7.478566 3.805813 2.654653 3.145492 1.797888 0.000000 2.122111 4.009555 2.689407 4.533310 5.258979 6.007716 6.328069 3.402117 1.105069 3.195579 2.308724 4.410779 4.384699 5.629249 6.834392 7.382240 4.228005 3.798760 3.681134 1.788401 1.800661 0.000000 3.8712885 0.8652401 0.8455636 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3140 LenP2D= 11291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.79D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -366.625644772673 -366.694960999387 -0.069316226714 -366.819515742965 -0.124554743577 -366.819105315097 0.000410427868 -366.821561851701 -0.002456536604 -366.821736005380 -0.000174153679 -366.821752216036 -0.000016210656 -366.821837395824 -0.000085179788 -366.821837278819 0.000000117005 -366.821837572445 -0.000000293626 -366.821837618010 -0.000000045565 -366.821837620027 -0.000000002017 -366.821837620379 -0.000000000352 -366.821837620421 -0.000000000042 -366.821837620422 -0.000000000001 -366.821837620 15 3.655826340240e+02 -1.744614296806e+03 5.659170469365e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24075698. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05595408e-01 1.54081043e-01 -5.69197425e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005014417 -0.008904419 0.006723745 0.021920674 -0.016995225 -0.002422987 -0.006218005 -0.003647833 -0.009055321 -0.007806337 0.006490828 0.001714522 -0.004772828 0.024901949 -0.003361726 -0.007279435 -0.029643955 0.006261133 -0.019675657 0.022271433 0.001803844 0.001939811 -0.008180495 0.011729567 0.002439797 -0.011328124 0.000339233 0.001596720 0.014683653 -0.003804868 0.006129812 -0.005260028 -0.005784868 0.007097042 -0.006753564 0.002847378 0.003410101 -0.008467020 -0.004217406 0.003263171 0.010271495 -0.002449868 -0.005262723 -0.007775393 0.003102262 -0.009271955 0.005521304 0.002040415 -0.007146814 0.000450762 -0.001830285 0.000757791 0.014836970 -0.000947355 0.006049432 -0.002356975 0.001865777 0.002988820 -0.001199884 0.005202785 0.005985861 0.013603058 -0.003792188 -0.001159695 -0.002518538 -0.005963789 0.029643955 0.009156845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -366.831610382502 -366.831631853968 -0.000021471466 -366.831631864041 -0.000000010074 -366.831631940787 -0.000000076746 -366.831631948751 -0.000000007964 -366.831631951214 -0.000000002463 -366.831631951323 -0.000000000108 -366.831631951326 -0.000000000004 -366.831631951336 -0.000000000010 -366.831631951 9 3.648617972402e+02 -1.726155993595e+03 5.571516434105e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24073807. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 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 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 -13.986560 -9.919964 -9.907581 -9.903137 -9.898046 -9.894135 -9.892979 -9.891499 -9.890773 -0.831997 -0.771180 -0.667064 -0.631360 -0.628082 -0.599163 -0.529157 -0.481519 -0.465960 -0.441181 -0.418813 -0.407919 -0.382527 -0.376424 -0.354117 -0.341349 -0.333271 -0.319865 -0.316885 -0.311622 -0.302997 -0.296358 -0.256675 -0.180342 -0.158202 -0.045976 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-0.27373 1.37136 0.17002 0.93548 0.57717 -0.09269 -0.24665 0.25695 -0.60291 -0.02607 -0.27485 0.09645 -0.06675 0.06642 -0.21925 0.15257 -0.27167 -0.11000 0.02068 -0.07159 -0.06777 0.11837 -0.05661 -0.45639 0.67037 -0.89539 -0.27986 0.94624 0.13986 0.53561 -0.57125 -0.16768 0.03152 -1.63407 0.37763 -1.24250 0.50196 -0.09517 0.70768 -0.76499 -0.32157 0.97652 0.09805 0.40791 0.25094 -0.03965 0.00850 0.01458 -0.13551 -0.00104 -0.08213 0.05938 -0.00141 0.01032 0.02823 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15943 0.83092 0.83538 0.72494 0.91904 1.17665 0.90555 0.10615 0.37038 0.06172 1.17445 0.81403 0.75641 0.38513 0.89775 0.88190 0.77496 -0.14200 -0.16859 0.17493 1.17433 0.81415 0.72897 0.68946 0.85265 0.92237 0.86467 0.08352 0.25772 0.13459 1.17425 0.81419 0.72862 0.66664 0.87607 0.90427 0.91355 0.10655 0.15291 0.22649 1.17444 0.81411 0.75201 0.56416 0.88648 0.93191 0.78178 0.08379 0.20781 0.25567 1.17446 0.81423 0.75499 0.50840 0.87708 0.91834 0.77693 0.09547 0.09298 0.24075 1.17448 0.81420 0.76089 0.48527 0.90562 0.90976 0.77288 0.14356 0.03152 0.23823 1.17429 0.81434 0.73313 0.69176 0.95331 0.89178 0.83001 0.23065 0.18791 0.11795 1.17430 0.81434 0.73493 0.68127 0.81600 0.93184 0.92483 0.10903 0.21532 0.20996 0.51026 0.29131 0.51271 0.27396 0.49952 0.24480 0.50110 0.26671 0.51540 0.23419 0.51345 0.25327 0.51497 0.25013 0.51231 0.24185 0.50834 0.30628 0.51359 0.26520 0.51313 0.26380 0.50880 0.30527 0.51375 0.26170 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 N C C C C C C C C H H H H H H H H H H H H H -0.090139 0.451035 -0.522422 -0.563530 -0.452139 -0.253633 -0.236413 -0.625137 -0.611812 0.198435 0.213323 0.255674 0.232188 0.250411 0.233282 0.234899 0.245844 0.185382 0.221210 0.223066 0.185928 0.224547 0.00000 3.51091504e-01 8.47039789e-02 -6.59905823e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8924 0.2153 -0.1677 0.9332 -52.6887 -53.6848 -56.3023 0.8308 -1.2968 -0.0451 1.5366 0.5405 -2.0771 0.8308 -1.2968 -0.0451 -14.0708 -1.2912 -2.0901 -12.8100 -0.8810 5.2169 3.2020 -4.9279 -3.2290 2.1165 -1470.1168 -266.4100 -243.9693 -29.3748 -19.1929 -5.8396 -4.7832 -3.5384 1.6889 -288.4441 -303.9261 -86.1909 -5.7881 -5.4959 -5.4554 0 -366.831632 3.207E-9 2.989E-5 1.1424279,0.4018324,-1.5442604,0.6176813,-0.9641467,-0.0335182 C01 [X(C8H13N1)] 0.3510915 0.084704 -0.0659906 @ -0.000037478 -0.000022227 0.000013146 0.000023834 0.000010246 0.000095461 -0.000014225 -0.000008474 -0.000041969 -0.000087190 0.000066618 -0.000039466 -0.000005412 -0.000011286 -0.000049840 0.000028821 0.000035389 0.000003039 0.000003497 -0.000020387 -0.000003340 0.000008522 -0.000026348 0.000092928 0.000064092 -0.000037993 -0.000001641 -0.000002974 0.000025796 0.000013880 0.000001164 -0.000000738 0.000002828 0.000007587 -0.000041096 -0.000008800 0.000038720 -0.000034911 -0.000002303 0.000004058 0.000008977 0.000007404 0.000016885 -0.000012419 0.000003247 0.000001534 0.000007592 -0.000003796 -0.000014592 0.000009909 -0.000027967 -0.000016836 0.000020156 0.000000655 0.000013831 0.000000216 -0.000045026 -0.000016716 0.000007571 0.000008822 0.000002345 0.000007922 -0.000006459 -0.000019467 0.000015488 -0.000010805 110.09230000000001 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3/rA:22NC3CCC3C3C3CCHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s1;s1;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000102083 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3/rA:22NC3CCC3C3C3CCHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s1;s1;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26009.inp" -scrdir="/scratch/" chk=000102083-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 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 (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| 0.000110 0.000032 0.005494 0.002182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.134180e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 437.3108892328 116 268 116 34 34 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 22 22 22 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 0 110.09230000000001 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3/rA:22NC3CCC3C3C3CCHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s1;s1;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.493423 0.000000 1.490384 1.507784 0.000000 3.151297 1.520139 2.665633 0.000000 3.670378 1.376669 2.595542 2.351079 0.000000 4.490121 2.391879 3.850735 1.516579 2.325907 0.000000 4.702380 2.333481 3.809107 2.353683 1.477468 1.375476 0.000000 1.477036 3.033185 2.466711 3.725050 3.845001 4.770248 4.815720 0.000000 1.475959 3.794008 2.460387 4.456403 4.965376 5.870606 6.089355 2.448763 0.000000 2.172874 2.156314 1.121491 3.576101 2.730938 4.528307 4.155362 2.741887 2.836122 0.000000 2.096039 2.154293 1.109970 2.996106 3.265116 4.263920 4.363206 3.390963 2.560488 1.789417 0.000000 2.907776 2.181132 2.979112 1.108666 3.123224 2.200980 3.136073 3.300061 4.212395 3.958427 3.419916 0.000000 3.514215 2.184767 2.979105 1.109975 3.116980 2.188857 3.121201 4.415656 4.577848 3.972714 2.888738 1.766429 0.000000 4.109611 2.202275 2.962578 3.414559 1.094285 3.368680 2.284819 4.145436 5.267054 2.654884 3.660590 4.132076 4.127953 0.000000 5.378521 3.448751 4.863516 2.314280 3.389132 1.092731 2.212246 5.634195 6.740270 5.599579 5.205568 2.734663 2.725879 4.395582 0.000000 5.726991 3.373847 4.804724 3.417470 2.282903 2.206029 1.093440 5.715308 7.114821 5.010578 5.368467 4.149842 4.133480 2.720523 2.679424 0.000000 2.121839 2.648221 2.679443 3.199040 3.230736 3.982542 3.992027 1.103648 3.401535 3.018204 3.708865 2.777681 4.091357 3.632763 4.808387 4.829194 0.000000 2.175269 3.544800 2.820883 4.537094 4.105763 5.466983 5.252630 1.120604 2.774407 2.630036 3.768054 4.280197 5.247725 4.107893 6.405597 6.052815 1.796597 0.000000 2.121061 3.978503 3.416762 4.394792 4.851800 5.469552 5.681850 1.104868 2.693611 3.778848 4.206942 3.729308 5.027694 5.215229 6.213375 6.580254 1.791482 1.802026 0.000000 2.119447 4.591425 3.412999 5.044056 5.783703 6.465107 6.803201 2.677167 1.104906 3.840525 3.576301 4.572315 5.188646 6.143158 7.247477 7.833802 3.679809 3.094048 2.446574 0.000000 2.180530 4.256831 2.808089 5.195364 5.238854 6.515959 6.519585 2.795555 1.120695 2.728533 2.963717 5.071062 5.387281 5.310422 7.465443 7.478567 3.805813 2.654652 3.145492 1.797888 0.000000 2.122111 4.009555 2.689407 4.533310 5.258978 6.007716 6.328069 3.402117 1.105068 3.195579 2.308723 4.410779 4.384699 5.629249 6.834392 7.382240 4.228005 3.798759 3.681134 1.788401 1.800661 0.000000 C8H13N 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 0 110.09230000000001 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,8.3/rA:22NC3CCC3C3C3CCHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s5s6;s1;s1;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.8712879 0.8652399 0.8455634 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= 3240 NPrTT= 16159 LenC2= 3140 LenP2D= 11291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.79D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -366.655518157971 -366.716951057915 -0.061432899944 -366.829731316273 -0.112780258358 -366.829410027361 0.000321288912 -366.831531034141 -0.002121006779 -366.831579585699 -0.000048551558 -366.831595917886 -0.000016332187 -366.831621357490 -0.000025439604 -366.831621415083 -0.000000057593 -366.831621433358 -0.000000018276 -366.831621492094 -0.000000058736 -366.831621495548 -0.000000003454 -366.831621495675 -0.000000000127 -366.831621495681 -0.000000000006 -366.831621495682 0.000000000000 -366.831621496 15 3.648618501709e+02 -1.726155958733e+03 5.571515978339e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24074003. IVT= 60550 IEndB= 60550 NGot= 402653184 MDV= 379564344 LenX= 379564344 LenY= 379550447 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= 6786 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24074062. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.04D-15 1.45D-09 XBig12= 1.56D+02 8.31D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.04D-15 1.45D-09 XBig12= 4.32D+01 2.00D+00. 66 vectors produced by pass 2 Test12= 4.04D-15 1.45D-09 XBig12= 1.20D-01 6.42D-02. 66 vectors produced by pass 3 Test12= 4.04D-15 1.45D-09 XBig12= 2.91D-05 7.88D-04. 28 vectors produced by pass 4 Test12= 4.04D-15 1.45D-09 XBig12= 2.97D-09 6.36D-06. 3 vectors produced by pass 5 Test12= 4.04D-15 1.45D-09 XBig12= 1.60D-13 4.58D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.385 -4.059 88.275 6.224 4.612 67.842 176.232 -14.430 172.225 14.763 13.948 108.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT527.400S 2017-07-27T07:41:39.000+02:00 -13.98656 -9.91996 -9.90758 -9.90314 -9.89805 -9.89414 -9.89298 -9.89150 -9.89077 -0.83200 -0.77118 -0.66706 -0.63136 -0.62808 -0.59916 -0.52916 -0.48152 -0.46596 -0.44118 -0.41881 -0.40792 -0.38253 -0.37642 -0.35412 -0.34135 -0.33327 -0.31987 -0.31688 -0.31162 -0.30300 -0.29636 -0.25667 -0.18035 -0.15820 -0.04598 0.03899 0.08029 0.10277 0.11264 0.11589 0.12040 0.13475 0.13964 0.14512 0.15081 0.15784 0.16447 0.17071 0.18071 0.18384 0.19575 0.20797 0.21132 0.22712 0.24506 0.24845 0.26305 0.27188 0.28673 0.30378 0.30784 0.31949 0.32445 0.34086 0.34556 0.36656 0.36966 0.37858 0.39183 0.39778 0.42143 0.42878 0.44528 0.46080 0.47350 0.48753 0.51504 0.55336 0.58517 0.60454 0.64994 0.67744 0.70364 0.73506 0.78175 0.81581 0.85260 0.88832 0.91034 0.92130 0.95061 0.97373 0.98767 1.02852 1.05093 1.11151 1.11978 1.12874 1.14229 1.15273 1.15767 1.19877 1.24434 1.31035 1.35298 1.40863 1.50765 22.37133 22.48539 22.54388 22.59601 22.60155 22.65749 22.69938 22.74925 31.52340 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 N C C C C C C C C H H H H H H H H H H H H H -0.090173 0.450983 -0.522270 -0.563497 -0.452135 -0.253648 -0.236403 -0.625177 -0.611805 0.198421 0.213288 0.255661 0.232185 0.250402 0.233284 0.234893 0.245852 0.185387 0.221223 0.223071 0.185927 0.224532 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.090173 0.450983 -0.110562 -0.075651 -0.201733 -0.020363 -0.001511 0.027285 0.021725 0.00000 -3.51524815e-01 -7.63010969e-02 -7.33177202e-02 1.14384670e+02 -4.05938377e+00 8.82754685e+01 6.22435350e+00 4.61184841e+00 6.78416307e+01 -19.0838 -5.9470 -0.0005 0.0004 0.0005 2.0360 60.2093 76.6380 105.2591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.0354 76.6021 105.2326 236.3611 238.6781 258.5768 303.2606 338.4050 357.5941 375.4718 457.0464 525.0066 677.5435 699.5814 796.2833 808.7981 863.8963 877.3832 896.0707 936.7348 950.8436 979.0229 1012.8027 1018.7466 1034.4966 1070.9675 1090.9531 1095.4208 1129.6558 1165.2184 1181.0127 1225.1521 1254.5202 1263.5859 1308.1862 1348.9214 1361.6286 1391.6948 1415.9494 1437.9585 1457.6085 1458.0560 1472.5045 1476.5059 1486.8357 1532.2799 1610.2097 2836.5142 2845.1967 2861.1870 2974.1623 2981.5351 3015.5242 3022.9327 3025.1414 3074.6248 3083.4585 3153.0722 3167.0993 3196.1932 2.8480 2.9098 3.3000 1.2205 1.1791 1.9299 2.5811 2.6104 1.8380 1.7745 2.5490 2.4288 2.1441 1.6053 4.0999 5.6871 2.0840 2.7914 1.5082 1.3249 1.8004 1.7161 2.0463 1.9080 1.5281 1.1709 1.2530 1.2034 1.3835 1.7466 2.1289 1.4971 2.4240 1.9574 2.3634 1.6822 1.8569 1.1102 1.1396 1.1660 1.0566 1.0668 1.0676 1.0536 1.0529 5.9870 6.2337 1.0679 1.0575 1.0582 1.0848 1.0645 1.0719 1.0722 1.0949 1.1011 1.1009 1.0904 1.0932 1.1076 0.0060 0.0101 0.0215 0.0402 0.0396 0.0760 0.1399 0.1761 0.1385 0.1474 0.3137 0.3944 0.5799 0.4629 1.5317 2.1919 0.9164 1.2661 0.7135 0.6850 0.9591 0.9691 1.2367 1.1667 0.9635 0.7912 0.8786 0.8508 1.0402 1.3972 1.7495 1.3240 2.2477 1.8414 2.3830 1.8034 2.0284 1.2668 1.3461 1.4205 1.3227 1.3362 1.3639 1.3533 1.3714 8.2820 9.5227 5.0625 5.0439 5.1040 5.6539 5.5753 5.7427 5.7726 5.9035 6.1326 6.1671 6.3872 6.4605 6.6664 0.5421 0.9149 1.4211 1.3985 0.2781 0.5863 8.1631 2.3225 4.6671 18.4437 2.2714 0.0525 25.0262 43.5084 12.9108 11.0144 1.9581 7.9203 31.1518 0.0745 16.5553 3.9484 43.3658 13.9471 13.8560 0.3913 6.9724 0.1701 9.4053 9.5673 16.9456 3.1504 5.5977 5.1992 5.8574 15.6905 15.4405 30.6749 3.8752 7.2750 6.9545 11.0081 19.3715 6.6637 10.4864 1.7176 1.7095 50.2345 73.6263 248.1523 23.4078 14.4850 43.2472 41.5867 7.3391 30.0020 39.4786 12.8915 15.7160 19.2845 7 6 6 6 6 6 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