Gaussian 09 GINC-KIMIK2035 CBGUSER 000294110 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.2/rA:26ONN2CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s1;s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14714.inp" -scrdir="/scratch/" chk=000294110.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294110 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 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 10 11 4 10 24 10 12 5 6 13 7 14 15 8 16 17 9 18 19 9 20 21 22 23 12 25 26 1.4218 1.4071 1.5008 1.3892 1.0257 1.3406 1.4161 1.542 1.5414 1.126 1.5319 1.1083 1.1081 1.5336 1.1082 1.1085 1.5344 1.1064 1.1072 1.5341 1.1073 1.1066 1.1073 1.1061 1.3701 1.0633 1.0774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 4 4 10 10 2 2 2 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 2 1 1 12 3 3 11 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 11 10 24 24 12 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 2 3 3 12 25 25 11 26 26 103.9759 117.0895 114.4335 114.3393 105.3549 112.6663 107.7707 106.6307 111.6681 108.7286 109.2127 112.7562 109.9609 108.5194 110.3517 109.693 105.272 113.1516 108.1524 109.8227 109.6481 109.9581 105.8321 111.3055 110.1861 109.6292 110.0623 109.8611 105.642 111.6718 109.4918 110.1432 109.8245 109.9535 105.5753 111.405 109.6908 109.9736 109.7227 109.9412 105.9616 114.2377 112.3846 133.1079 108.7629 113.5471 137.6895 109.5139 120.0849 130.4011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 11 10 10 10 10 10 24 24 24 4 4 24 24 12 12 10 10 2 2 2 6 6 6 13 13 13 2 2 2 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 25 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 10 10 11 11 4 4 4 4 4 4 10 10 10 10 10 10 12 12 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 2 3 12 25 5 6 13 5 6 13 1 3 1 3 1 2 11 26 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 3 26 3 26 -173.9155 0.9145 -0.6052 179.1791 68.1819 -168.1742 -51.0202 -69.6215 54.0223 171.1763 -160.3158 26.2376 -22.4736 164.0797 -0.8358 172.702 0.4238 -179.5822 70.3848 -53.2289 -167.887 -51.0699 -174.6836 70.6583 -171.6402 64.7461 -49.912 -74.0621 164.267 49.219 50.186 -71.485 173.467 170.473 48.8021 -66.2459 54.2581 -68.1323 176.011 177.6551 55.2647 -60.592 -66.804 170.8056 54.9489 -52.5053 -174.3607 69.9674 68.3216 -53.5337 -169.2057 -175.7117 62.4329 -53.239 -55.8976 65.7886 -178.0544 66.5642 -171.7496 -55.5926 -177.5156 -55.8294 60.3275 54.9991 -66.6687 177.1746 176.6624 54.9947 -61.162 -67.5822 170.7501 54.5933 0.1366 -179.8565 -179.5696 0.4373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4781 LenP2D= 16631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.97D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00474 0.00507 0.00570 0.00618 0.01300 0.01818 0.01974 0.02029 0.02109 0.02277 0.03606 0.03826 0.04103 0.04230 0.04318 0.04768 0.04779 0.04899 0.05432 0.05458 0.05516 0.05612 0.05989 0.06607 0.07931 0.08084 0.08125 0.08137 0.08205 0.08351 0.08711 0.12019 0.12164 0.13440 0.14389 0.15304 0.15846 0.16176 0.17489 0.21110 0.22028 0.24660 0.25542 0.27100 0.27377 0.27895 0.28590 0.28974 0.29327 0.29584 0.31898 0.32690 0.32754 0.32784 0.32817 0.32883 0.32905 0.32919 0.32968 0.33021 0.33194 0.33815 0.36562 0.38638 0.40051 0.41067 0.43891 0.44538 0.49001 0.50498 0.58284 RFO step: Lambda=-1.10395789D-08. 1 2 0.00083061 0.00000045 0.00000042 0.00000028 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.68388 2.70905 2.80270 2.57783 1.92504 2.52575 2.68614 2.93588 2.92650 2.09343 2.91985 2.08772 2.09653 2.92923 2.09243 2.09345 2.92623 2.09590 2.09150 2.92562 2.09177 2.09912 2.09777 2.09217 2.60111 2.04826 2.05389 1.80518 2.13162 2.09457 2.05690 1.82062 1.95266 1.90143 1.86943 1.93393 1.89079 1.91430 1.95652 1.90061 1.87981 1.94253 1.91349 1.86771 1.96622 1.87660 1.91893 1.89739 1.93594 1.86484 1.94444 1.90700 1.91698 1.90967 1.92333 1.86045 1.94248 1.90881 1.92905 1.92657 1.90466 1.85014 1.94209 1.90492 1.92751 1.90158 1.92139 1.86447 2.03737 1.98925 2.25654 1.87639 2.02539 2.38141 1.93334 2.10509 2.24475 -3.13229 0.00193 -0.00032 -3.14100 1.22229 -2.91665 -0.84723 -1.90496 0.23928 2.30871 3.14071 0.00782 -0.01493 3.13536 -0.00264 3.13045 0.00236 3.14120 1.18882 -0.96838 -2.98799 -0.93685 -3.09406 1.16952 -3.03757 1.08841 -0.93120 -1.22614 2.96687 0.94282 0.92930 -1.16087 3.09826 3.01597 0.92580 -1.09825 0.96404 -1.14806 3.10014 3.09755 0.98545 -1.04953 -1.12272 3.04837 1.01338 -0.94494 -3.07821 1.17447 1.13317 -1.00011 -3.03061 -3.10450 1.04540 -0.98510 -0.96722 1.13191 -3.10657 1.14331 -3.04074 -0.99604 -3.09966 -1.00053 1.04417 0.95325 -1.14785 3.09613 3.07622 0.97512 -1.06408 -1.18033 3.00176 0.96255 -0.00124 -3.13981 3.13915 0.00058 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00008 -0.00005 -0.00057 -0.00050 -0.00056 -0.00045 -0.00037 -0.00043 -0.00039 -0.00029 -0.00051 -0.00042 -0.00004 -0.00013 0.00009 -0.00002 0.00018 0.00016 0.00021 0.00012 0.00011 0.00015 0.00018 0.00017 0.00021 -0.00026 -0.00024 -0.00019 -0.00015 -0.00013 -0.00009 -0.00021 -0.00019 -0.00015 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00005 -0.00004 -0.00002 0.00009 0.00008 0.00010 0.00009 0.00007 0.00009 0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 -0.00006 -0.00006 -0.00008 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00011 0.00001 0.00006 0.00018 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00003 -0.00007 0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00007 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00005 -0.00002 0.00004 -0.00001 0.00003 -0.00003 0.00001 -0.00006 0.00002 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00001 0.00004 0.00004 -0.00005 0.00001 -0.00002 0.00004 -0.00002 -0.00013 -0.00005 0.00009 -0.00002 -0.00118 -0.00112 -0.00112 -0.00139 -0.00133 -0.00133 -0.00045 -0.00055 -0.00024 -0.00034 -0.00001 0.00009 0.00007 -0.00008 0.00013 0.00016 0.00020 0.00010 0.00013 0.00017 0.00014 0.00016 0.00020 -0.00020 -0.00018 -0.00012 -0.00015 -0.00014 -0.00008 -0.00022 -0.00021 -0.00015 0.00000 0.00002 0.00003 -0.00004 -0.00002 -0.00001 -0.00005 -0.00002 -0.00002 0.00011 0.00010 0.00012 0.00011 0.00010 0.00012 0.00003 0.00002 0.00004 -0.00003 -0.00002 -0.00004 -0.00006 -0.00005 -0.00007 -0.00008 -0.00007 -0.00009 -0.00003 -0.00004 -0.00001 -0.00004 -0.00005 -0.00002 -0.00007 -0.00008 -0.00005 -0.00010 0.00006 0.00004 0.00020 2.68388 2.70903 2.80266 2.57783 1.92505 2.52576 2.68609 2.93590 2.92653 2.09347 2.91983 2.08772 2.09651 2.92923 2.09242 2.09347 2.92623 2.09590 2.09150 2.92560 2.09178 2.09911 2.09777 2.09218 2.60112 2.04824 2.05389 1.80514 2.13166 2.09460 2.05684 1.82063 1.95269 1.90142 1.86946 1.93396 1.89072 1.91429 1.95653 1.90058 1.87981 1.94252 1.91354 1.86769 1.96626 1.87659 1.91897 1.89736 1.93596 1.86478 1.94445 1.90697 1.91701 1.90966 1.92333 1.86044 1.94251 1.90879 1.92908 1.92658 1.90464 1.85012 1.94208 1.90493 1.92752 1.90159 1.92139 1.86444 2.03732 1.98926 2.25658 1.87642 2.02534 2.38142 1.93332 2.10513 2.24473 -3.13242 0.00188 -0.00023 -3.14101 1.22111 -2.91778 -0.84835 -1.90635 0.23795 2.30737 3.14025 0.00727 -0.01518 3.13502 -0.00265 3.13053 0.00242 3.14112 1.18895 -0.96822 -2.98779 -0.93675 -3.09393 1.16969 -3.03744 1.08857 -0.93099 -1.22634 2.96669 0.94269 0.92915 -1.16101 3.09818 3.01575 0.92559 -1.09840 0.96403 -1.14804 3.10017 3.09750 0.98543 -1.04955 -1.12277 3.04834 1.01337 -0.94482 -3.07811 1.17459 1.13328 -1.00001 -3.03049 -3.10448 1.04542 -0.98506 -0.96725 1.13190 -3.10662 1.14325 -3.04079 -0.99612 -3.09974 -1.00060 1.04408 0.95322 -1.14790 3.09611 3.07619 0.97507 -1.06410 -1.18039 3.00168 0.96250 -0.00134 -3.13975 3.13919 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.004099 0.000831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.235591e-08 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 10 11 4 10 24 10 12 5 6 13 7 14 15 8 16 17 9 18 19 9 20 21 22 23 12 25 26 1.4202 1.4336 1.4831 1.3641 1.0187 1.3366 1.4214 1.5536 1.5486 1.1078 1.5451 1.1048 1.1094 1.5501 1.1073 1.1078 1.5485 1.1091 1.1068 1.5482 1.1069 1.1108 1.1101 1.1071 1.3764 1.0839 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 4 4 10 10 2 2 2 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 2 1 1 12 3 3 11 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 11 10 24 24 12 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 2 3 3 12 25 25 11 26 26 103.429 122.133 120.0101 117.852 104.3138 111.8794 108.9439 107.1106 110.806 108.3344 109.6811 112.1004 108.8969 107.7052 111.2988 109.635 107.0119 112.6561 107.5215 109.9468 108.7123 110.9215 106.8473 111.408 109.2628 109.835 109.4163 110.1988 106.5959 111.2959 109.367 110.5267 110.3846 109.1289 106.005 111.2733 109.1438 110.4382 108.9526 110.0874 106.8262 116.7328 113.9755 129.2901 107.5091 116.0461 136.4448 110.7724 120.6126 128.6148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 10 10 10 10 10 24 24 24 4 4 24 24 12 12 10 10 2 2 2 6 6 6 13 13 13 2 2 2 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 10 10 11 11 4 4 4 4 4 4 10 10 10 10 10 10 12 12 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 2 3 12 25 5 6 13 5 6 13 1 3 1 3 1 2 11 26 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 3 26 3 -179.467 0.1107 -0.0185 -179.9658 70.0319 -167.112 -48.5427 -109.1463 13.7098 132.2791 179.9492 0.4478 -0.8557 179.6429 -0.1513 179.3613 0.135 179.9777 68.1145 -55.4842 -171.1991 -53.6778 -177.2764 67.0087 -174.0401 62.3612 -53.3536 -70.2528 169.9892 54.0195 53.2448 -66.5131 177.5172 172.8024 53.0444 -62.9253 55.2354 -65.7789 177.6251 177.4764 56.4622 -60.1339 -64.3272 174.6586 58.0625 -54.1408 -176.3687 67.2922 64.926 -57.3019 -173.641 -177.8749 59.8972 -56.4418 -55.4175 64.8538 -177.9936 65.507 -174.2217 -57.0691 -177.5975 -57.3262 59.8264 54.617 -65.7671 177.395 176.2547 55.8705 -60.9673 -67.6277 171.9882 55.1503 -0.0712 -179.8979 179.8601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.2/rA:26ONN2CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s1;s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360688 0.000000 2.295731 2.504467 0.000000 3.712630 1.500758 3.054449 0.000000 4.228562 2.532507 3.515578 1.541991 0.000000 4.811614 2.457677 4.489499 1.541382 2.551227 0.000000 4.678446 3.155918 4.640730 2.559698 1.531939 2.968903 0.000000 5.228175 3.113922 5.424470 2.566434 2.969570 1.533604 2.534965 0.000000 5.623360 3.730957 5.689180 2.984082 2.531643 2.538354 1.534365 1.534142 0.000000 1.421770 1.389169 1.340608 2.465934 3.112213 3.744013 3.918218 4.450153 4.842865 0.000000 1.407060 3.513721 2.275703 4.684806 5.078329 5.948463 5.713529 6.513071 6.811763 2.228800 0.000000 2.257694 3.569680 1.416127 4.389675 4.740078 5.795026 5.692792 6.607060 6.842801 2.192729 1.370105 0.000000 4.049841 2.118355 2.771895 1.125999 2.181881 2.187697 3.513447 3.521491 3.962666 2.654237 4.766188 4.182645 0.000000 3.832419 2.742124 2.926748 2.184708 1.108318 3.508034 2.180869 3.974211 3.495245 2.791025 4.438229 4.001773 2.545883 0.000000 5.239268 3.461116 4.183777 2.165877 1.108087 2.868045 2.172270 3.409833 2.832427 4.022642 5.985848 5.465293 2.425970 1.761590 0.000000 5.749895 3.397987 5.079073 2.160656 2.869852 1.108241 3.424957 2.173269 2.852593 4.558577 6.786584 6.458336 2.420623 3.874204 2.744940 0.000000 4.851240 2.612529 4.669882 2.182562 3.506281 1.108537 3.962754 2.177468 3.496303 3.885480 5.992444 5.904996 2.561056 4.339749 3.878760 1.768441 0.000000 4.007256 2.913183 4.470755 2.881197 2.177291 3.401526 1.106368 2.838846 2.177844 3.557978 5.106988 5.329002 3.911498 2.492912 3.088121 4.115556 4.211151 0.000000 5.426894 4.153059 5.285742 3.509930 2.170758 3.972773 1.107161 3.492736 2.175863 4.722741 6.327549 6.253371 4.331476 2.518748 2.472294 4.253719 5.012554 1.763633 0.000000 6.227345 4.097772 6.431833 3.512544 3.965217 2.170526 3.492249 1.107260 2.175272 5.467763 7.533192 7.634366 4.334463 5.015262 4.223657 2.462251 2.524588 3.848126 4.328131 0.000000 4.690955 2.883238 5.345487 2.903998 3.422281 2.178408 2.845874 1.106634 2.176456 4.188796 6.056702 6.370923 3.935472 4.251556 4.119753 3.087230 2.475383 2.704105 3.849362 1.763145 0.000000 6.474145 4.453730 6.211449 3.393627 2.824055 2.839470 2.173817 2.174031 1.107347 5.537607 7.586799 7.453265 4.166487 3.834776 2.674961 2.707683 3.852950 3.089012 2.483292 2.477811 3.087461 0.000000 6.183102 4.515332 6.544274 3.994181 3.489783 3.494538 2.176523 2.175914 1.106120 5.601217 7.416118 7.597427 5.022562 4.333846 3.834850 3.854060 4.330364 2.488333 2.515911 2.520181 2.479837 1.767306 0.000000 2.460447 1.025733 3.321568 2.139600 2.884097 2.674775 2.980320 2.800882 3.430841 2.038736 3.810876 4.180079 3.012931 3.183827 3.903271 3.738897 2.838859 2.468375 4.001959 3.777162 2.250950 4.338022 4.008037 0.000000 2.075055 4.392145 3.334483 5.652639 6.012616 6.849296 6.498045 7.294332 7.592156 3.205430 1.063306 2.272113 5.799660 5.364513 6.959244 7.740149 6.850871 5.774804 7.075181 8.297947 6.726273 8.431789 8.098510 4.523444 0.000000 3.315039 4.555680 2.166961 5.214770 5.480207 6.654543 6.532025 7.552307 7.730725 3.208115 2.225156 1.077362 4.848080 4.656315 6.075771 7.218126 6.774571 6.244068 7.002980 8.575354 7.385169 8.263147 8.519868 5.225872 2.856629 0.000000 2.2956666 0.4882842 0.4827723 -9.93910 -9.92410 -9.89684 -9.89541 -9.89308 -9.89254 -9.89052 -1.02915 -0.86593 -0.83182 -0.75439 -0.68848 -0.67676 -0.65787 -0.57283 -0.55627 -0.54635 -0.53672 -0.49101 -0.48251 -0.44450 -0.42660 -0.41683 -0.40944 -0.39455 -0.39060 -0.38151 -0.35105 -0.33913 -0.33661 -0.33505 -0.32843 -0.30797 -0.28134 -0.28054 -0.26880 -0.26366 -0.25273 -0.22220 -0.17630 -0.02229 0.02314 0.04468 0.07661 0.09176 0.10138 0.10322 0.10850 0.11693 0.12200 0.12907 0.13813 0.15355 0.16074 0.16470 0.17629 0.17715 0.18152 0.19220 0.19914 0.20527 0.21128 0.21302 0.21871 0.23564 0.23874 0.26054 0.26581 0.28003 0.28534 0.29587 0.29851 0.31099 0.32044 0.32610 0.33464 0.34054 0.34972 0.35947 0.36420 0.37927 0.38335 0.40971 0.41448 0.42198 0.43953 0.45003 0.46216 0.47840 0.49245 0.49735 0.50781 0.53644 0.59464 0.60442 0.62675 0.64471 0.67076 0.69795 0.71717 0.73874 0.76688 0.78617 0.81924 0.84599 0.85208 0.86434 0.87588 0.92534 0.95435 0.95931 0.99044 1.03318 1.03583 1.07938 1.08981 1.10014 1.12910 1.13977 1.14906 1.17394 1.18362 1.20489 1.24662 1.31225 1.34885 1.37891 1.42327 1.43181 1.52516 1.69399 22.39552 22.41654 22.46801 22.59328 22.60156 22.62165 22.66400 22.67409 22.68409 31.50937 31.51940 41.48860 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13241 0.85927 0.95950 0.88303 1.02645 1.22204 1.17156 0.20503 0.42642 0.36706 1.15923 0.83104 0.82946 0.75480 0.93062 1.11420 1.04274 0.09555 0.36697 0.20866 1.15978 0.83038 0.88505 0.75824 0.90645 0.95974 1.05252 0.01420 0.25789 0.31003 1.17440 0.81413 0.72980 0.60543 0.83099 0.85677 0.88450 0.06396 0.02344 0.12501 1.17427 0.81420 0.72242 0.63054 0.91647 0.87561 0.87933 0.18260 0.12822 0.09725 1.17426 0.81419 0.72168 0.64025 0.87871 0.90548 0.88607 0.09448 0.18322 0.13750 1.17427 0.81427 0.72257 0.61582 0.87496 0.90779 0.88432 0.10280 0.17896 0.13368 1.17427 0.81427 0.72302 0.61508 0.90190 0.88441 0.87990 0.19260 0.11864 0.11767 1.17428 0.81428 0.72330 0.61339 0.88398 0.86679 0.91386 0.13395 0.07601 0.18132 1.17445 0.81424 0.79434 0.23217 0.85981 0.85261 0.79404 -0.06181 0.16842 0.16764 1.17441 0.81418 0.77336 0.41414 0.76270 0.86499 0.94365 0.06798 0.18712 0.17072 1.17438 0.81426 0.76755 0.44922 0.86198 0.87222 0.87455 0.09662 0.22974 0.15266 0.50786 0.24021 0.51200 0.24782 0.51273 0.28611 0.51289 0.28367 0.51179 0.26483 0.51552 0.28995 0.51466 0.27521 0.51460 0.27181 0.51712 0.29364 0.51411 0.28767 0.51592 0.27996 0.49477 0.20473 0.51868 0.21310 0.51541 0.22302 -1.8497 0.0743 1.3093 2.2674 -64.0128 -74.0436 -73.6509 -1.0738 3.7413 0.3632 6.5563 -3.4745 -3.0818 -1.0738 3.7413 0.3632 62.6149 -1.7406 4.3160 2.6479 -5.7711 7.8101 3.7308 1.9777 1.4999 1.1190 -2356.0966 -407.2080 -372.1314 -5.7358 50.2563 27.8272 8.3215 18.9684 10.1483 -496.7909 -475.3123 -130.8626 22.1796 -2.4819 13.8583 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 0 152.10909999999996 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.2/rA:26ONN2CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s1;s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370853 0.000000 2.312186 2.440572 0.000000 3.763893 1.483123 3.007540 0.000000 4.446624 2.516080 3.340718 1.553601 0.000000 4.808756 2.467636 4.488629 1.548639 2.553660 0.000000 4.897569 3.114169 4.382483 2.570476 1.545117 2.983166 0.000000 5.246131 3.091977 5.323725 2.578832 2.990986 1.550079 2.556221 0.000000 5.756327 3.701377 5.511507 3.007653 2.555749 2.557874 1.548493 1.548173 0.000000 1.420246 1.364128 1.336567 2.492528 3.169603 3.759076 3.913006 4.420261 4.832120 0.000000 1.433569 3.525307 2.302805 4.727169 5.214000 5.969500 5.820201 6.522428 6.880742 2.240069 0.000000 2.266506 3.525836 1.421442 4.365883 4.671941 5.793162 5.547108 6.534558 6.736268 2.178606 1.376448 0.000000 4.040014 2.096108 2.833074 1.107797 2.173399 2.186563 3.509562 3.526947 3.982055 2.694478 4.783333 4.209639 0.000000 4.129156 2.725469 2.678891 2.178519 1.104772 3.502844 2.201813 3.995049 3.522928 2.869432 4.623314 3.913222 2.507098 0.000000 5.452261 3.443508 4.090432 2.166309 1.109435 2.824249 2.184095 3.394502 2.833885 4.107468 6.148867 5.460306 2.431321 1.780043 0.000000 5.758826 3.403831 5.098326 2.157966 2.815200 1.107265 3.381683 2.174867 2.826184 4.589878 6.819873 6.473917 2.442139 3.812653 2.632475 0.000000 4.789528 2.671043 4.756019 2.189991 3.515382 1.107807 3.993283 2.203714 3.524821 3.915651 5.997114 5.955720 2.544023 4.342833 3.828991 1.778843 0.000000 4.209772 2.830143 4.135066 2.856445 2.179035 3.396124 1.109102 2.840624 2.183985 3.485568 5.170600 5.112089 3.865644 2.512293 3.095558 4.065212 4.231034 0.000000 5.694013 4.110170 4.992291 3.525126 2.184685 3.988488 1.106774 3.516593 2.192323 4.726019 6.463033 6.086882 4.336605 2.543138 2.506945 4.208473 5.040531 1.776588 0.000000 6.202839 4.078819 6.358921 3.525681 3.987312 2.183117 3.517765 1.106919 2.194525 5.433172 7.520596 7.572892 4.346895 5.035556 4.207049 2.484117 2.534972 3.855826 4.360194 0.000000 4.662109 2.843379 5.201270 2.899766 3.435180 2.200942 2.855074 1.110809 2.181243 4.108650 6.018256 6.251310 3.917650 4.265769 4.103609 3.101082 2.532948 2.691047 3.858682 1.771216 0.000000 6.607897 4.422996 6.061288 3.409747 2.831986 2.837710 2.181186 2.178419 1.110091 5.544403 7.668411 7.370746 4.187927 3.845857 2.658334 2.654879 3.848644 3.095281 2.503624 2.494032 3.090496 0.000000 6.318896 4.479897 6.328248 4.015700 3.517650 3.517703 2.195649 2.190878 1.107128 5.568435 7.473879 7.455618 5.038009 4.370312 3.844866 3.835974 4.368032 2.509590 2.538023 2.542654 2.488101 1.780325 0.000000 2.506100 1.018689 3.310820 2.179148 3.209964 2.576820 3.405967 2.836011 3.694739 2.048660 3.874238 4.193110 2.920865 3.568254 4.143932 3.655710 2.572908 2.951205 4.459872 3.719964 2.268942 4.550008 4.301873 0.000000 2.143477 4.454949 3.378955 5.740602 6.237918 6.907375 6.728913 7.370991 7.763094 3.249879 1.083890 2.287323 5.830521 5.651094 7.200991 7.804968 6.866848 5.983588 7.353704 8.339967 6.761064 8.607891 8.274143 4.644676 0.000000 3.330581 4.518976 2.185229 5.188688 5.347007 6.668958 6.303974 7.472325 7.574364 3.207746 2.223324 1.086869 4.900974 4.466334 6.017324 7.252089 6.868664 5.941787 6.723089 8.519159 7.258516 8.133385 8.315758 5.247070 2.842094 0.000000 2.2537464 0.4969561 0.4759664 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4785 LenP2D= 16639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.08D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.111032530884 -535.137862781485 -0.026830250601 -535.309519914564 -0.171657133079 -535.307211142962 0.002308771602 -535.352760731498 -0.045549588536 -535.353636036531 -0.000875305033 -535.353827258332 -0.000191221801 -535.353858916175 -0.000031657843 -535.353861744988 -0.000002828813 -535.353408463924 0.000453281063 -535.353410848885 -0.000002384961 -535.353410537454 0.000000311431 -535.353411002742 -0.000000465288 -535.353411012709 -0.000000009966 -535.353411017161 -0.000000004452 -535.353411017301 -0.000000000141 -535.353411017310 -0.000000000009 -535.353411017306 0.000000000005 -535.353411017 18 5.329095573035e+02 -2.674695700764e+03 8.924018406406e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.27736781e-01 2.92318441e-02 5.15109005e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007851035 0.003944261 0.000571585 0.004080101 -0.020972111 -0.004269861 -0.015511747 0.003402915 -0.003098080 0.008241260 0.006710075 -0.014289402 0.005040519 -0.008586005 -0.002558727 -0.000921004 0.003882301 -0.010450934 -0.002240421 -0.006309405 0.004295879 -0.005677789 0.004200454 0.000570803 -0.006063682 -0.000250616 0.006293378 0.003273447 0.006489350 0.001624742 0.002780741 -0.000802281 0.000537795 -0.006962278 0.001587657 -0.000407052 -0.003031568 0.003095468 0.012140661 0.000574387 0.002036349 -0.001108475 -0.001849440 0.001283068 -0.000673202 -0.001024124 -0.001506838 0.001374851 0.001652593 -0.001865284 0.000093601 0.001184292 0.002042455 0.001599653 0.000551195 -0.000188921 0.000063942 0.000563988 0.000728259 -0.000036824 0.001266371 0.000695957 0.002722392 0.000356370 -0.000600474 -0.002155180 -0.000708846 0.000267035 0.000990964 0.002734601 0.002762102 -0.001096082 0.014250169 0.001073246 0.008959756 0.005291901 -0.003119018 -0.001696184 0.020972111 0.005338466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.359441578586 -535.359460626637 -0.000019048051 -535.359460654699 -0.000000028062 -535.359460666420 -0.000000011721 -535.359460684683 -0.000000018263 -535.359460685536 -0.000000000853 -535.359460685575 -0.000000000039 -535.359460685585 -0.000000000011 -535.359460686 8 5.327373628506e+02 -2.672141060103e+03 8.913149747520e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -18.821754 -14.024313 -13.983479 -10.008411 -9.943893 -9.940720 -9.922661 -9.901735 -9.899303 -9.892004 -9.887700 -9.884992 -1.020364 -0.867888 -0.827833 -0.749516 -0.685528 -0.670839 -0.654894 -0.570441 -0.557166 -0.544259 -0.534876 -0.492598 -0.477764 -0.438027 -0.430555 -0.414661 -0.407218 -0.393262 -0.385971 -0.377626 -0.344432 -0.337646 -0.333900 -0.332085 -0.330612 -0.305162 -0.282365 -0.278284 -0.265988 -0.260515 -0.250201 -0.221966 -0.171157 -0.016947 0.029748 0.048362 0.069070 0.094271 0.098455 0.107196 0.108638 0.115316 0.124602 0.128112 0.138310 0.149369 0.160244 0.164318 0.178086 0.180910 0.182255 0.193216 0.198660 0.203198 0.210802 0.214041 0.223387 0.230659 0.234138 0.265401 0.274712 0.278532 0.287514 0.301022 0.306043 0.309037 0.319585 0.328116 0.336749 0.347640 0.352464 0.355459 0.363408 0.373457 0.386485 0.403533 0.413940 0.421822 0.427079 0.446769 0.463422 0.469190 0.488635 0.498239 0.499930 0.530852 0.596508 0.603235 0.634477 0.643962 0.665073 0.719628 0.726368 0.749100 0.761078 0.770106 0.801654 0.845390 0.851453 0.862198 0.878398 0.934732 0.955638 0.972800 1.002541 1.034067 1.056150 1.084251 1.099874 1.107252 1.123550 1.131062 1.159254 1.168585 1.197070 1.217013 1.253313 1.293615 1.323022 1.375013 1.411223 1.433864 1.520473 1.701384 22.391475 22.416976 22.470734 22.592891 22.605748 22.619679 22.655364 22.667832 22.684348 31.510691 31.521427 41.492179 29.116269 22.045676 22.047477 15.956528 15.956765 15.960296 15.955960 15.957426 15.958513 15.958593 15.958437 15.957228 2.363059 2.001411 2.113356 1.385938 1.634664 1.400423 1.714544 1.555992 1.512165 1.548254 1.515133 1.361260 1.689295 1.176747 1.130967 1.378792 1.284837 1.149773 1.164903 1.489215 1.258323 1.329761 1.334771 1.890445 1.293417 1.153244 1.487314 1.166106 1.514443 1.505533 1.365148 1.975397 1.694882 1.897686 1.935982 1.474244 2.000394 1.158323 1.225299 1.223294 1.129588 1.400316 1.393134 1.252080 1.520939 1.266460 1.199084 1.408444 1.481425 1.493599 1.336481 1.697148 1.332159 1.396816 1.187789 1.094525 1.271868 1.335377 1.355220 1.048918 1.382293 1.479820 1.248054 1.564036 1.552531 1.713237 1.628766 1.564416 1.377817 1.616518 1.322687 1.748314 1.476438 1.459475 2.246148 1.659183 1.903877 2.964857 2.347115 2.631187 2.296331 2.181929 2.413554 2.192197 3.300322 2.399280 2.697217 2.371896 2.395797 1.720620 2.007889 1.965503 1.742312 2.518609 2.556792 2.358785 2.707757 2.646304 2.851348 2.612777 2.922020 2.759559 3.062601 2.853389 2.949868 3.058600 3.072491 2.837445 2.727454 2.599327 2.640286 2.738875 2.754515 2.791789 2.720021 2.716128 2.882942 2.812518 2.790006 3.279159 3.320503 3.142698 3.679473 5.312165 57.396885 57.400381 57.420061 57.412379 57.412475 57.396423 57.370410 57.380387 57.385483 80.072213 80.071803 105.845248 5.327373628506D+02 PT1540.900S 2018-04-16T10:47:31.000+02:00 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 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.252766 -0.333264 -0.134279 -0.108430 -0.420914 -0.435844 -0.409449 -0.421774 -0.381151 0.204088 -0.173240 -0.293197 0.251932 0.240179 0.201159 0.203446 0.223384 0.194528 0.210128 0.213593 0.189239 0.198223 0.204122 0.300500 0.268217 0.261570 0.00000 -9.94072 -9.92266 -9.90173 -9.89930 -9.89200 -9.88770 -9.88499 -1.02036 -0.86789 -0.82783 -0.74952 -0.68553 -0.67084 -0.65489 -0.57044 -0.55717 -0.54426 -0.53488 -0.49260 -0.47776 -0.43803 -0.43055 -0.41466 -0.40722 -0.39326 -0.38597 -0.37763 -0.34443 -0.33765 -0.33390 -0.33209 -0.33061 -0.30516 -0.28236 -0.27828 -0.26599 -0.26051 -0.25020 -0.22197 -0.17116 -0.01695 0.02975 0.04836 0.06907 0.09427 0.09845 0.10720 0.10864 0.11532 0.12460 0.12811 0.13831 0.14937 0.16024 0.16432 0.17809 0.18091 0.18226 0.19322 0.19866 0.20320 0.21080 0.21404 0.22339 0.23066 0.23414 0.26540 0.27471 0.27853 0.28751 0.30102 0.30604 0.30904 0.31959 0.32812 0.33675 0.34764 0.35246 0.35546 0.36341 0.37346 0.38648 0.40353 0.41394 0.42182 0.42708 0.44677 0.46342 0.46919 0.48864 0.49824 0.49993 0.53085 0.59651 0.60323 0.63448 0.64396 0.66507 0.71963 0.72637 0.74910 0.76108 0.77011 0.80165 0.84539 0.85145 0.86220 0.87840 0.93473 0.95564 0.97280 1.00254 1.03407 1.05615 1.08425 1.09987 1.10725 1.12355 1.13106 1.15925 1.16858 1.19707 1.21701 1.25331 1.29362 1.32302 1.37501 1.41122 1.43386 1.52047 1.70138 22.39147 22.41698 22.47073 22.59289 22.60575 22.61968 22.65536 22.66783 22.68435 31.51069 31.52143 41.49218 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 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 -18.82175 -14.02431 -13.98348 -10.00841 -9.94389 -9.94072 -9.92266 -9.90173 -9.89930 -9.89200 -9.88770 -9.88499 -1.02036 -0.86789 -0.82783 -0.74952 -0.68553 -0.67084 -0.65489 -0.57044 -0.55717 -0.54426 -0.53488 -0.49260 -0.47776 -0.43803 -0.43055 -0.41466 -0.40722 -0.39326 -0.38597 -0.37763 -0.34443 -0.33765 -0.33390 -0.33209 -0.33061 -0.30516 -0.28236 -0.27828 -0.26599 -0.26051 -0.25020 -0.22197 -0.17116 -0.01695 0.02975 0.04836 0.06907 0.09427 0.09845 0.10720 0.10864 0.11532 0.12460 0.12811 0.13831 0.14937 0.16024 0.16432 0.17809 0.18091 0.18226 0.19322 0.19866 0.20320 0.21080 0.21404 0.22339 0.23066 0.23414 0.26540 0.27471 0.27853 0.28751 0.30102 0.30604 0.30904 0.31959 0.32812 0.33675 0.34764 0.35246 0.35546 0.36341 0.37346 0.38648 0.40353 0.41394 0.42182 0.42708 0.44677 0.46342 0.46919 0.48864 0.49824 0.49993 0.53085 0.59651 0.60323 0.63448 0.64396 0.66507 0.71963 0.72637 0.74910 0.76108 0.77011 0.80165 0.84539 0.85145 0.86220 0.87840 0.93473 0.95564 0.97280 1.00254 1.03407 1.05615 1.08425 1.09987 1.10725 1.12355 1.13106 1.15925 1.16858 1.19707 1.21701 1.25331 1.29362 1.32302 1.37501 1.41122 1.43386 1.52047 1.70138 22.39147 22.41698 22.47073 22.59289 22.60575 22.61968 22.65536 22.66783 22.68435 31.51069 31.52143 41.49218 0.58055 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11222 0.04054 0.04924 -0.00250 0.00641 -0.00064 0.01896 -0.00530 0.01674 0.01484 0.01117 0.00307 0.03721 -0.00426 -0.00063 0.01002 0.00604 -0.00355 0.00269 -0.01184 0.00208 0.01356 0.01725 -0.03234 0.00831 0.00031 0.00055 0.00162 -0.00033 0.00057 -0.00020 0.00365 0.00020 -0.00021 0.00044 0.02459 -0.05660 0.01026 0.00812 0.00933 0.00361 -0.00295 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13243 0.85926 0.95917 0.88950 1.00929 1.20615 1.19422 0.20764 0.40473 0.40559 1.15904 0.83128 0.81426 0.71644 0.95917 1.06539 1.11514 0.13172 0.26642 0.32867 1.15979 0.83037 0.88534 0.76201 0.92259 0.99243 1.00472 0.04335 0.23054 0.31984 1.17440 0.81414 0.73206 0.59026 0.82832 0.86868 0.87763 0.05827 0.00823 0.09488 1.17429 0.81421 0.72255 0.64008 0.91927 0.86867 0.87426 0.18643 0.12700 0.10187 1.17428 0.81420 0.72104 0.65522 0.87615 0.90024 0.88539 0.11651 0.18576 0.14165 1.17429 0.81428 0.72238 0.62631 0.87206 0.90322 0.88105 0.09637 0.16103 0.14009 1.17430 0.81427 0.72270 0.62159 0.89829 0.88187 0.87178 0.18511 0.12303 0.11905 1.17431 0.81428 0.72321 0.62195 0.88175 0.85685 0.91301 0.13597 0.07390 0.18212 1.17443 0.81429 0.79440 0.19501 0.85058 0.84894 0.82094 -0.04910 0.15177 0.17202 1.17444 0.81421 0.76974 0.43090 0.77316 0.85731 0.91922 0.07579 0.14140 0.20731 1.17440 0.81427 0.76753 0.45240 0.85244 0.89982 0.84605 0.09084 0.19540 0.19013 0.51597 0.23553 0.51144 0.23360 0.51297 0.29636 0.51256 0.27933 0.51363 0.26907 0.51293 0.28262 0.51472 0.28302 0.51462 0.27706 0.51540 0.29731 0.51337 0.29409 0.51521 0.28286 0.49220 0.18697 0.50871 0.23061 0.51231 0.23260 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 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.267977 -0.387529 -0.150980 -0.046868 -0.428635 -0.470441 -0.391087 -0.412007 -0.377346 0.226721 -0.163482 -0.283311 0.248500 0.254955 0.190674 0.208108 0.217303 0.204453 0.202259 0.208323 0.187292 0.192541 0.201930 0.320836 0.260673 0.255095 0.00000 -6.89858943e-01 4.33240596e-01 2.24545826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7534 1.1012 0.5707 2.1478 -64.6572 -72.7085 -73.6469 -1.0964 3.4278 -0.1249 5.6803 -2.3710 -3.3093 -1.0964 3.4278 -0.1249 64.5885 3.7436 -3.3176 4.5083 -4.7064 6.6780 3.3659 2.5707 -0.1017 1.0234 -2349.9389 -449.0746 -334.5034 -10.8579 45.5196 7.9578 1.6395 -7.7693 3.8897 -496.7581 -478.0406 -134.2686 21.1666 -8.3312 11.8883 0 -535.3594607 8.272E-9 1.84E-5 4.2231842,-1.7627641,-2.4604201,-0.8151432,2.5484952,-0.0928271 C01 [X(C9H14N2O1)] -0.6898589 0.4332406 0.2245458 @ 0.000013632 0.000011848 0.000005182 -0.000017645 0.000002712 -0.000010058 0.000011029 0.000006296 -0.000012868 0.000006505 0.000020056 0.000016351 -0.000005957 0.000009515 -0.000014241 -0.000013002 0.000019367 0.000031983 0.000012944 -0.000022437 -0.000015280 0.000000881 -0.000023958 0.000026465 0.000009375 -0.000009634 0.000010739 0.000011494 -0.000002014 -0.000015599 -0.000017582 0.000001053 -0.000013594 -0.000017236 0.000011637 -0.000056726 -0.000003987 0.000026203 -0.000003297 0.000008238 0.000001743 -0.000027943 0.000006304 0.000011888 -0.000018081 -0.000012019 0.000024752 0.000021726 -0.000016733 0.000018964 0.000031901 0.000013290 -0.000026820 -0.000007463 0.000012625 -0.000021148 -0.000019287 -0.000004620 -0.000008411 0.000044528 -0.000005923 -0.000019450 0.000033354 -0.000000419 -0.000009269 0.000011005 0.000006746 -0.000035113 0.000015823 0.000005606 -0.000008688 0.000027497 -0.000003746 0.000000904 -0.000019607 0.000000198 0.000020004 -0.000042510 152.10909999999996 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.2/rA:26ONN2CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s1;s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000294110 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.2/rA:26ONN2CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s1;s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15391.inp" -scrdir="/scratch/" chk=000294110-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 000294110 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 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000112 0.000030 0.038853 0.012670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.393673e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 712.7292774396 148 344 148 45 45 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 26 26 26 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 0 152.10909999999996 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.2/rA:26ONN2CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s1;s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370853 0.000000 2.312186 2.440572 0.000000 3.763894 1.483124 3.007539 0.000000 4.446625 2.516081 3.340718 1.553601 0.000000 4.808757 2.467636 4.488629 1.548639 2.553660 0.000000 4.897569 3.114169 4.382483 2.570476 1.545118 2.983166 0.000000 5.246131 3.091977 5.323724 2.578832 2.990985 1.550079 2.556220 0.000000 5.756328 3.701377 5.511506 3.007653 2.555748 2.557875 1.548493 1.548174 0.000000 1.420246 1.364128 1.336567 2.492527 3.169603 3.759075 3.913006 4.420261 4.832120 0.000000 1.433568 3.525307 2.302804 4.727168 5.214000 5.969500 5.820201 6.522428 6.880742 2.240069 0.000000 2.266506 3.525835 1.421442 4.365883 4.671941 5.793162 5.547107 6.534558 6.736268 2.178606 1.376449 0.000000 4.040014 2.096108 2.833073 1.107798 2.173400 2.186563 3.509562 3.526947 3.982055 2.694477 4.783333 4.209638 0.000000 4.129157 2.725470 2.678891 2.178519 1.104772 3.502844 2.201814 3.995049 3.522928 2.869432 4.623314 3.913222 2.507099 0.000000 5.452262 3.443509 4.090432 2.166309 1.109435 2.824249 2.184096 3.394502 2.833884 4.107468 6.148867 5.460305 2.431322 1.780043 0.000000 5.758825 3.403831 5.098325 2.157966 2.815199 1.107264 3.381682 2.174867 2.826184 4.589877 6.819872 6.473917 2.442139 3.812653 2.632475 0.000000 4.789528 2.671043 4.756019 2.189991 3.515382 1.107807 3.993282 2.203714 3.524821 3.915651 5.997113 5.955720 2.544023 4.342834 3.828992 1.778843 0.000000 4.209772 2.830142 4.135066 2.856444 2.179035 3.396124 1.109101 2.840624 2.183985 3.485567 5.170600 5.112089 3.865644 2.512293 3.095557 4.065211 4.231033 0.000000 5.694013 4.110170 4.992291 3.525126 2.184685 3.988488 1.106774 3.516594 2.192323 4.726018 6.463033 6.086881 4.336605 2.543137 2.506944 4.208472 5.040531 1.776588 0.000000 6.202839 4.078819 6.358920 3.525681 3.987311 2.183117 3.517764 1.106919 2.194525 5.433172 7.520596 7.572891 4.346895 5.035555 4.207049 2.484116 2.534971 3.855825 4.360194 0.000000 4.662110 2.843379 5.201269 2.899766 3.435180 2.200942 2.855073 1.110809 2.181244 4.108650 6.018256 6.251310 3.917650 4.265769 4.103609 3.101081 2.532947 2.691047 3.858682 1.771216 0.000000 6.607897 4.422996 6.061287 3.409747 2.831986 2.837710 2.181186 2.178419 1.110091 5.544402 7.668410 7.370745 4.187928 3.845856 2.658334 2.654879 3.848643 3.095280 2.503623 2.494032 3.090496 0.000000 6.318896 4.479897 6.328248 4.015700 3.517649 3.517703 2.195648 2.190879 1.107128 5.568435 7.473878 7.455617 5.038009 4.370312 3.844865 3.835974 4.368031 2.509590 2.538023 2.542654 2.488101 1.780325 0.000000 2.506100 1.018689 3.310819 2.179148 3.209964 2.576820 3.405967 2.836011 3.694740 2.048659 3.874237 4.193110 2.920865 3.568254 4.143932 3.655710 2.572909 2.951205 4.459872 3.719964 2.268942 4.550007 4.301873 0.000000 2.143477 4.454949 3.378956 5.740602 6.237919 6.907375 6.728913 7.370991 7.763095 3.249880 1.083891 2.287324 5.830521 5.651095 7.200992 7.804968 6.866849 5.983588 7.353705 8.339968 6.761065 8.607891 8.274143 4.644676 0.000000 3.330580 4.518976 2.185229 5.188687 5.347007 6.668958 6.303974 7.472325 7.574364 3.207746 2.223324 1.086869 4.900973 4.466335 6.017324 7.252089 6.868664 5.941787 6.723089 8.519159 7.258516 8.133384 8.315758 5.247069 2.842094 0.000000 C9H14N2O 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 0 152.10909999999996 AuxInfo=1/0/N:9,7,8,5,6,12,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.2/rA:26ONN2CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s1s2s3;s1;s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2537465 0.4969561 0.4759664 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= 5050 NPrTT= 25494 LenC2= 4785 LenP2D= 16639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.08D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.123105552076 -535.149792263619 -0.026686711542 -535.315015203430 -0.165222939812 -535.312500676428 0.002514527002 -535.358483336972 -0.045982660543 -535.359385745910 -0.000902408938 -535.359602147409 -0.000216401500 -535.359631067472 -0.000028920063 -535.359633332496 -0.000002265024 -535.359499483108 0.000133849388 -535.359499678041 -0.000000194934 -535.359499722220 -0.000000044178 -535.359499810252 -0.000000088032 -535.359499817577 -0.000000007324 -535.359499818063 -0.000000000487 -535.359499818098 -0.000000000035 -535.359499818100 -0.000000000002 -535.359499818 17 5.327371543820e+02 -2.672140885351e+03 8.913149537115e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 1.73D+02 8.72D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 5.13D+01 2.17D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 2.98D-01 5.76D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 1.33D-04 1.25D-03. 42 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 6.83D-09 9.36D-06. 4 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 7.02D-13 8.55D-08. 2 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 2.35D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 360 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.933 5.411 93.990 -6.246 7.688 87.023 213.888 9.759 170.332 -18.514 34.679 155.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1015.700S 2018-04-16T10:51:53.000+02:00 -18.82176 -14.02432 -13.98348 -10.00841 -9.94389 -9.94072 -9.92266 -9.90174 -9.89931 -9.89201 -9.88770 -9.88500 -1.02036 -0.86789 -0.82783 -0.74952 -0.68553 -0.67084 -0.65489 -0.57044 -0.55717 -0.54426 -0.53488 -0.49260 -0.47776 -0.43803 -0.43056 -0.41466 -0.40722 -0.39326 -0.38597 -0.37763 -0.34443 -0.33764 -0.33390 -0.33209 -0.33061 -0.30516 -0.28236 -0.27828 -0.26599 -0.26051 -0.25020 -0.22197 -0.17116 -0.01695 0.02975 0.04836 0.06907 0.09426 0.09845 0.10720 0.10864 0.11531 0.12460 0.12811 0.13831 0.14937 0.16024 0.16432 0.17809 0.18091 0.18226 0.19322 0.19866 0.20319 0.21080 0.21404 0.22339 0.23066 0.23414 0.26541 0.27470 0.27853 0.28752 0.30102 0.30604 0.30904 0.31958 0.32811 0.33674 0.34763 0.35245 0.35546 0.36341 0.37344 0.38647 0.40353 0.41393 0.42182 0.42706 0.44677 0.46342 0.46918 0.48863 0.49823 0.49993 0.53085 0.59651 0.60324 0.63447 0.64395 0.66508 0.71962 0.72636 0.74909 0.76106 0.77010 0.80165 0.84538 0.85144 0.86218 0.87838 0.93473 0.95564 0.97280 1.00255 1.03407 1.05615 1.08424 1.09987 1.10725 1.12355 1.13106 1.15925 1.16858 1.19707 1.21701 1.25331 1.29361 1.32302 1.37501 1.41122 1.43386 1.52048 1.70138 22.39147 22.41697 22.47073 22.59289 22.60575 22.61968 22.65536 22.66783 22.68434 31.51069 31.52143 41.49218 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 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.267979 -0.387472 -0.150966 -0.047062 -0.428700 -0.470302 -0.391019 -0.412102 -0.377347 0.226708 -0.163473 -0.283315 0.248511 0.254972 0.190706 0.208109 0.217291 0.204450 0.202251 0.208336 0.187325 0.192544 0.201925 0.320842 0.260676 0.255092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.267979 -0.066630 -0.150966 0.201449 0.016977 -0.044901 0.015682 -0.016441 0.017122 0.226708 0.097203 -0.028223 0.00000 -6.89028926e-01 -4.29563167e-01 -2.33926760e-01 1.42933480e+02 5.41102367e+00 9.39895360e+01 -6.24600393e+00 7.68834342e+00 8.70231184e+01 -17.5884 -0.0003 0.0002 0.0007 5.7418 21.3917 38.0096 58.5396 100.0509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6451 58.1953 99.8895 153.2888 196.0156 250.1189 283.4539 346.2657 359.3796 362.4291 438.8167 460.2677 491.9455 577.6348 631.2787 664.5237 696.5028 755.1594 775.3871 793.5299 832.9309 841.1025 858.9512 861.7822 880.0690 893.9451 929.1662 986.4471 996.3497 1008.5042 1040.8392 1055.3328 1070.3489 1088.7066 1110.0054 1115.4388 1149.3467 1166.2472 1198.4604 1245.7202 1257.5122 1273.6825 1276.1943 1305.8847 1330.3354 1331.8288 1335.3177 1350.7656 1358.5490 1366.9299 1454.1905 1461.2904 1464.6924 1467.6064 1474.6316 1485.8778 1502.8705 1638.3021 2958.6867 2965.3937 2975.6555 2977.3421 2980.6194 3002.5584 3026.8518 3030.2496 3039.3090 3045.3048 3057.5812 3238.3681 3290.3835 3590.7562 4.0934 5.1053 3.5213 4.0894 2.6867 2.8467 3.4915 1.2801 2.8638 1.5072 3.2419 2.5998 2.2617 3.4462 2.5021 1.6785 3.1265 4.9038 1.5590 3.3033 1.9452 1.3302 2.5691 2.3299 3.8788 3.9910 1.4417 4.9625 2.8695 2.6447 1.5740 1.7726 1.9595 1.7039 1.3940 1.0414 2.0922 1.9874 3.1102 1.3303 1.2739 1.3220 1.4391 1.7289 1.3777 1.4344 1.4376 1.4307 1.4739 1.3472 1.2605 1.1966 1.0998 1.1563 1.0843 1.1406 4.4730 11.2195 1.0667 1.0619 1.0660 1.0635 1.0634 1.0828 1.0945 1.0972 1.1016 1.1012 1.0987 1.0933 1.1084 1.0772 0.0031 0.0102 0.0207 0.0566 0.0608 0.1049 0.1653 0.0904 0.2179 0.1166 0.3678 0.3245 0.3225 0.6775 0.5875 0.4367 0.8936 1.6476 0.5522 1.2255 0.7951 0.5545 1.1168 1.0195 1.7700 1.8791 0.7334 2.8451 1.6784 1.5848 1.0046 1.1631 1.3227 1.1899 1.0120 0.7634 1.6284 1.5926 2.6320 1.2163 1.1869 1.2636 1.3810 1.7371 1.4365 1.4991 1.5103 1.5380 1.6028 1.4831 1.5704 1.5054 1.3901 1.4674 1.3892 1.4837 5.9523 17.7424 5.5016 5.5016 5.5613 5.5542 5.5662 5.7513 5.9083 5.9361 5.9953 6.0172 6.0520 6.7553 7.0705 8.1831 0.7917 4.0924 0.9290 2.2674 0.9483 1.6085 0.2922 81.1641 10.0441 32.8085 6.8378 2.1254 1.4080 0.7778 9.2966 77.2488 4.8425 4.7516 2.5831 2.3086 0.5780 14.5734 5.3153 7.9482 14.3758 8.9059 9.3457 8.6732 1.5458 13.5751 2.8738 1.1129 15.4988 1.3580 24.1340 3.8521 10.6471 29.3425 30.4119 5.7806 2.2495 15.7841 2.6239 7.7622 2.1335 1.1598 0.2825 0.1036 2.7832 12.1157 55.5319 20.0885 13.5137 20.1715 27.3727 11.1441 2.3169 611.7507 27.8007 40.2585 20.6764 27.5160 15.3348 60.4551 72.9415 54.8997 17.9347 89.5972 38.3948 8.9112 0.9970 59.2417 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.07 0.09 0.00 -0.10 0.14 -0.07 0.09 -0.12 -0.03 -0.08 0.10 0.07 -0.05 0.12 -0.07 -0.04 -0.03 0.18 0.02 0.05 0.02 0.04 -0.09 0.13 0.07 -0.08 -0.03 -0.03 0.04 -0.07 0.04 -0.06 -0.10 0.14 -0.18 -0.11 -0.14 0.14 0.10 -0.08 0.22 0.02 -0.06 0.08 -0.11 -0.04 -0.06 -0.14 -0.06 -0.04 0.23 0.01 0.10 0.25 0.04 0.05 -0.02 0.08 -0.17 0.05 0.03 -0.06 0.09 0.08 -0.13 0.20 0.12 -0.12 0.04 -0.21 0.27 -0.07 0.03 -0.06 -0.13 0.24 -0.32 0.12 -0.15 0.18 0.01 0.05 -0.13 -0.04 0.15 -0.22 0.02 -0.03 -0.06 -0.05 0.00 0.05 0.05 -0.08 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