Gaussian 09 GINC-KIMIK2030 CBGUSER 000291347 EM64L-G09RevD.01 11-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 342.24629999999974 0 1 AuxInfo=1/0/N:15,27,13,14,25,26,23,24,11,12,20,21,19,22,8,9,16,17,18,10,4,6,3,5,7,1,2/E:(3,4)(5,6)(9,10)(11,12)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,26.1,27.1/rA:44O1O1N2NN2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s2;;s8;s3s5s8;s9;s9;s11;s12;s13s14;s4;s6;s7s17;s17;s16;s16;s18;s19;s22s23;s20;s21;s25s26;s8;s8;s11;s12;s13;s14;s15;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10978.inp" -scrdir="/scratch/" chk=000291347.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 000291347 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 7 7 4 10 16 35 6 10 17 18 9 10 28 29 11 12 13 30 14 31 15 32 15 33 34 20 21 18 19 22 23 36 25 37 26 38 24 39 24 40 41 27 42 27 43 44 1.2206 1.2229 1.3349 1.3213 1.4389 1.0416 1.2543 1.4358 1.4404 1.475 1.5071 1.5131 1.1128 1.1151 1.4038 1.4019 1.3963 1.09 1.3983 1.088 1.3995 1.0889 1.3978 1.0885 1.0877 1.4098 1.4051 1.4136 1.4082 1.4093 1.3928 1.0934 1.3944 1.0914 1.3962 1.0899 1.3909 1.0972 1.4031 1.0926 1.0905 1.3998 1.0901 1.3985 1.0898 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 3 3 16 6 5 1 1 2 9 9 9 10 10 28 8 8 11 3 3 5 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 20 6 6 18 7 7 17 17 17 23 16 16 25 16 16 26 18 18 24 19 19 24 22 22 23 20 20 27 21 21 27 25 25 26 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 16 35 35 10 17 2 18 18 10 28 29 28 29 29 11 12 12 5 8 8 13 30 30 14 31 31 15 32 32 15 33 33 14 34 34 20 21 21 18 19 19 17 22 22 23 36 36 25 37 37 26 38 38 24 39 39 24 40 40 23 41 41 27 42 42 27 43 43 26 44 44 124.0517 118.1171 122.5048 116.6298 118.4577 118.6865 123.7258 117.0867 119.185 111.2032 111.4284 109.674 109.1254 109.9483 105.2942 119.9416 120.3049 119.7512 131.258 116.7248 111.9148 120.0192 119.7724 120.2074 119.9658 120.1791 119.855 120.2002 119.8476 119.9522 120.2402 119.7916 119.9681 119.8225 120.0442 120.1332 116.6113 122.4127 120.9243 118.4022 121.8213 119.3828 122.7494 117.4445 119.8031 120.1587 119.2457 120.5953 119.0046 120.73 120.2631 118.972 120.3491 120.6788 120.1757 119.1135 120.7106 120.4383 119.7991 119.7625 120.0405 119.9857 119.9738 120.5432 119.5237 119.9324 120.6336 119.4718 119.8946 119.9186 119.9997 120.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 10 10 4 4 3 3 35 35 10 6 6 5 5 1 1 2 2 10 10 28 28 29 29 9 9 28 28 29 29 8 8 12 12 8 8 11 11 9 9 30 30 9 9 31 31 11 11 32 32 12 12 33 33 4 4 21 21 4 4 20 20 6 6 19 19 6 6 18 18 7 7 17 17 17 17 36 36 16 16 37 37 16 16 38 38 18 18 39 39 19 19 40 40 20 20 42 42 21 21 43 43 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 4 4 10 10 16 16 16 16 6 10 10 17 17 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 16 35 5 8 20 21 20 21 17 3 8 18 19 17 22 17 22 11 12 11 12 11 12 3 5 3 5 3 5 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 34 25 37 25 37 26 38 26 38 7 22 7 22 23 36 23 36 24 39 24 39 24 40 24 40 27 42 27 42 27 43 27 43 23 41 23 41 22 41 22 41 26 44 26 44 25 44 25 44 -166.3417 -5.7682 7.7789 -176.247 161.4209 -21.175 -0.2919 177.1122 178.1722 -28.9543 154.9214 -135.7201 51.5303 -163.9205 15.4472 16.6325 -163.9997 -65.4354 115.1151 172.5742 -6.8753 56.3903 -123.0592 104.5147 -78.7466 -132.1671 44.5717 -17.1512 159.5875 -179.2485 1.1 0.2041 -179.4474 179.1226 -0.9775 -0.3279 179.5719 0.0456 -179.9437 179.6955 -0.2938 0.2032 -179.7716 -179.697 0.3282 -0.1714 179.8454 179.8179 -0.1652 0.0469 -179.97 -179.9784 0.0047 176.7119 -3.8431 -0.7334 178.7115 -176.8086 3.2396 0.4857 -179.466 6.7606 -172.5928 179.6913 0.3379 172.5255 -7.6583 -0.1549 179.6614 -179.7234 0.0958 -0.3362 179.4829 -0.0331 179.8127 -179.8469 -0.001 0.4571 -179.8244 -178.9905 0.728 0.0409 179.9698 179.9925 -0.0787 0.1481 -179.908 -179.6682 0.2757 0.0375 -179.9063 -179.8084 0.2477 0.0573 179.9113 -179.6601 0.1939 -0.3117 179.8344 179.7597 -0.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 264 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 15783 LenP2D= 48206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.06D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00251 0.00614 0.00880 0.01145 0.01430 0.01491 0.01571 0.01695 0.01723 0.01772 0.01905 0.02005 0.02045 0.02057 0.02066 0.02072 0.02082 0.02085 0.02089 0.02097 0.02100 0.02104 0.02105 0.02107 0.02109 0.02113 0.02114 0.02116 0.02120 0.02121 0.02125 0.02138 0.02145 0.02200 0.02916 0.05001 0.06422 0.06897 0.07676 0.10005 0.13237 0.13480 0.15956 0.15982 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16002 0.16004 0.16008 0.16018 0.16030 0.16069 0.21126 0.21924 0.21970 0.22002 0.22006 0.22014 0.22321 0.22369 0.23398 0.23495 0.23708 0.23961 0.24022 0.24736 0.25048 0.25183 0.25314 0.26246 0.29576 0.31023 0.31227 0.31936 0.32225 0.32341 0.33557 0.34043 0.34438 0.34526 0.34678 0.34752 0.34805 0.34819 0.34838 0.34873 0.34954 0.34999 0.35062 0.35091 0.35147 0.35891 0.37642 0.39750 0.40854 0.41137 0.41544 0.41648 0.41743 0.42900 0.43371 0.43786 0.44483 0.45140 0.45279 0.45411 0.45832 0.45876 0.45887 0.46022 0.46301 0.46815 0.46984 0.49687 0.58178 0.61638 0.68165 0.74605 0.85440 0.94894 2.79101 RFO step: Lambda=-3.12131465D-08. 1 2 0.00119560 0.00000055 0.00000029 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.44867 2.45088 2.54363 2.58141 2.68004 2.02377 2.55097 2.60581 2.66999 2.78564 2.89357 2.87300 2.08553 2.08704 2.68168 2.67650 2.66824 2.07335 2.67310 2.07285 2.67436 2.07134 2.67060 2.07130 2.07085 2.68693 2.68837 2.71948 2.70560 2.68207 2.64602 2.06561 2.66275 2.06570 2.65904 2.06494 2.64998 2.06459 2.68538 2.07008 2.06791 2.67437 2.06977 2.67841 2.07032 2.06983 2.08851 2.07180 2.03648 2.17478 2.00477 1.98774 2.12650 2.06181 2.09488 1.97161 1.91208 1.91929 1.89494 1.87815 1.88555 2.10078 2.10937 2.07303 2.24806 2.01604 2.01903 2.10558 2.08326 2.09435 2.10708 2.08424 2.09187 2.09798 2.09190 2.09330 2.09633 2.09203 2.09482 2.08637 2.09818 2.09863 2.06917 2.11154 2.10248 2.11389 2.12799 2.04127 2.15765 2.01442 2.11112 2.12473 2.03807 2.12038 2.08177 2.09577 2.10564 2.08402 2.07748 2.12169 2.10330 2.05854 2.12134 2.10069 2.08892 2.09357 2.08525 2.09370 2.10424 2.10628 2.08130 2.09560 2.10443 2.08540 2.09336 2.08740 2.09816 2.09763 -3.12063 0.00493 0.02157 -3.10798 -3.13061 0.01002 0.02839 -3.11417 3.14093 -0.03094 3.09859 -3.11430 0.03704 3.13111 -0.01030 -0.01192 3.12986 -1.09809 2.04580 3.07026 -0.06904 1.00042 -2.13888 1.72685 -1.40433 -2.43181 0.72019 -0.39504 2.75697 -3.13682 0.00722 0.00253 -3.13662 3.13612 -0.00680 -0.00322 3.13705 -0.00048 3.14037 3.13865 -0.00368 0.00186 -3.14017 -3.13840 0.00275 -0.00092 3.14129 3.14141 0.00044 0.00024 3.14121 -3.14091 0.00006 3.13917 -0.00578 -0.00146 3.13677 -3.13952 0.00454 0.00110 -3.13804 0.00682 -3.13496 3.13914 -0.00265 3.13472 -0.00270 0.00249 -3.13493 -3.14064 0.00086 0.00113 -3.14056 -0.00079 -3.14018 3.13643 -0.00296 0.00061 3.14141 -3.13761 0.00319 0.00014 -3.14068 3.13920 -0.00161 0.00067 3.14048 -3.14083 -0.00102 -0.00085 -3.14065 3.13854 -0.00126 0.00061 3.14114 -3.14019 0.00035 -0.00098 -3.14152 3.13983 -0.00071 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00008 0.00005 0.00004 -0.00001 -0.00003 0.00002 -0.00006 0.00007 -0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00006 0.00005 0.00004 0.00005 0.00004 0.00005 -0.00002 0.00001 -0.00007 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00005 -0.00005 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00004 -0.00003 -0.00003 -0.00006 0.00003 0.00001 0.00013 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00008 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00012 -0.00008 -0.00007 0.00000 0.00007 -0.00010 0.00000 0.00000 0.00000 0.00003 0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00004 -0.00001 0.00005 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00004 0.00004 0.00000 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00009 -0.00001 0.00039 0.00028 0.00035 0.00024 0.00046 0.00035 -0.00048 -0.00034 -0.00023 -0.00048 -0.00044 0.00078 0.00082 0.00054 0.00059 -0.00096 -0.00109 -0.00090 -0.00103 -0.00098 -0.00112 0.00028 0.00019 0.00021 0.00012 0.00032 0.00022 -0.00013 -0.00011 0.00000 0.00001 0.00013 0.00014 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00001 0.00002 0.00011 0.00009 0.00007 -0.00001 -0.00004 -0.00009 -0.00014 -0.00013 -0.00018 0.00009 0.00005 0.00013 0.00009 0.00006 -0.00001 0.00010 0.00004 0.00000 0.00004 0.00004 0.00008 -0.00001 0.00005 -0.00011 -0.00005 0.00000 0.00001 0.00003 0.00004 0.00003 0.00008 0.00010 0.00014 -0.00008 -0.00013 -0.00013 -0.00017 0.00000 0.00005 -0.00006 -0.00001 0.00001 -0.00004 0.00000 -0.00005 2.44868 2.45087 2.54366 2.58137 2.68001 2.02375 2.55092 2.60583 2.67000 2.78577 2.89358 2.87303 2.08554 2.08702 2.68168 2.67648 2.66822 2.07334 2.67310 2.07284 2.67436 2.07133 2.67058 2.07129 2.07085 2.68693 2.68837 2.71940 2.70561 2.68202 2.64601 2.06562 2.66274 2.06570 2.65902 2.06494 2.65001 2.06458 2.68535 2.07008 2.06790 2.67436 2.06977 2.67840 2.07031 2.06982 2.08852 2.07178 2.03650 2.17478 2.00465 1.98765 2.12642 2.06181 2.09495 1.97152 1.91208 1.91929 1.89494 1.87819 1.88562 2.10079 2.10936 2.07303 2.24808 2.01603 2.01902 2.10557 2.08325 2.09436 2.10708 2.08425 2.09186 2.09798 2.09192 2.09329 2.09633 2.09202 2.09484 2.08638 2.09816 2.09864 2.06916 2.11157 2.10246 2.11387 2.12801 2.04127 2.15760 2.01441 2.11117 2.12470 2.03810 2.12037 2.08178 2.09579 2.10562 2.08402 2.07746 2.12170 2.10326 2.05858 2.12134 2.10071 2.08888 2.09359 2.08526 2.09367 2.10426 2.10628 2.08130 2.09560 2.10444 2.08539 2.09336 2.08739 2.09815 2.09764 -3.12054 0.00492 0.02197 -3.10769 -3.13027 0.01026 0.02885 -3.11381 3.14045 -0.03128 3.09836 -3.11478 0.03661 3.13189 -0.00948 -0.01137 3.13045 -1.09905 2.04470 3.06936 -0.07007 0.99943 -2.14000 1.72713 -1.40415 -2.43160 0.72031 -0.39472 2.75719 -3.13695 0.00710 0.00252 -3.13660 3.13625 -0.00665 -0.00322 3.13707 -0.00048 3.14038 3.13863 -0.00370 0.00187 -3.14017 -3.13841 0.00274 -0.00092 3.14129 3.14142 0.00044 0.00023 3.14121 -3.14092 0.00006 3.13909 -0.00577 -0.00144 3.13689 -3.13942 0.00460 0.00108 -3.13808 0.00674 -3.13509 3.13901 -0.00282 3.13481 -0.00265 0.00262 -3.13484 -3.14058 0.00085 0.00123 -3.14052 -0.00079 -3.14014 3.13647 -0.00287 0.00060 3.14146 -3.13772 0.00314 0.00014 -3.14066 3.13923 -0.00157 0.00070 3.14056 -3.14073 -0.00087 -0.00093 -3.14077 3.13841 -0.00144 0.00060 3.14119 -3.14025 0.00034 -0.00098 -3.14156 3.13982 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000011 0.005902 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.607864e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 7 7 4 10 16 35 6 10 17 18 9 10 28 29 11 12 13 30 14 31 15 32 15 33 34 20 21 18 19 22 23 36 25 37 26 38 24 39 24 40 41 27 42 27 43 44 1.2958 1.2969 1.346 1.366 1.4182 1.0709 1.3499 1.3789 1.4129 1.4741 1.5312 1.5203 1.1036 1.1044 1.4191 1.4163 1.412 1.0972 1.4145 1.0969 1.4152 1.0961 1.4132 1.0961 1.0958 1.4219 1.4226 1.4391 1.4317 1.4193 1.4002 1.0931 1.4091 1.0931 1.4071 1.0927 1.4023 1.0925 1.421 1.0954 1.0943 1.4152 1.0953 1.4174 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 3 3 16 6 5 1 1 2 9 9 9 10 10 28 8 8 11 3 3 5 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 20 6 6 18 7 7 17 17 17 23 16 16 25 16 16 26 18 18 24 19 19 24 22 22 23 20 20 27 21 21 27 25 25 26 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 16 35 35 10 17 2 18 18 10 28 29 28 29 29 11 12 12 5 8 8 13 30 30 14 31 31 15 32 32 15 33 33 14 34 34 20 21 21 18 19 19 17 22 22 23 36 36 25 37 37 26 38 38 24 39 39 24 40 40 23 41 41 27 42 42 27 43 43 26 44 44 119.663 118.7056 116.6816 124.6058 114.8647 113.8889 121.8393 118.133 120.0276 112.9651 109.5544 109.967 108.572 107.6102 108.0342 120.3661 120.858 118.7758 128.8046 115.5104 115.6818 120.6406 119.362 119.9972 120.7265 119.4181 119.8553 120.2052 119.8573 119.9375 120.1111 119.8644 120.0244 119.5404 120.2167 120.2428 118.5547 120.9823 120.463 121.1169 121.9249 116.956 123.624 115.4179 120.9581 121.7382 116.7726 121.4888 119.2767 120.079 120.6441 119.4053 119.0308 121.5638 120.5105 117.9457 121.5438 120.3609 119.6863 119.9527 119.4762 119.9599 120.5638 120.6809 119.2498 120.0693 120.5751 119.4844 119.9404 119.599 120.2156 120.1854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 10 10 4 4 3 3 35 35 10 6 6 5 5 1 1 2 2 10 10 28 28 29 29 9 9 28 28 29 29 8 8 12 12 8 8 11 11 9 9 30 30 9 9 31 31 11 11 32 32 12 12 33 33 4 4 21 21 4 4 20 20 6 6 19 19 6 6 18 18 7 7 17 17 17 17 36 36 16 16 37 37 16 16 38 38 18 18 39 39 19 19 40 40 20 20 42 42 21 21 43 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 4 4 10 10 16 16 16 16 6 10 10 17 17 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 16 35 5 8 20 21 20 21 17 3 8 18 19 17 22 17 22 11 12 11 12 11 12 3 5 3 5 3 5 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 34 25 37 25 37 26 38 26 38 7 22 7 22 23 36 23 36 24 39 24 39 24 40 24 40 27 42 27 42 27 43 27 43 23 41 23 41 22 41 22 41 26 44 26 44 25 44 25 -178.7989 0.2824 1.2361 -178.074 -179.3709 0.5741 1.6264 -178.4287 179.9621 -1.7729 177.5362 -178.4361 2.1223 179.3995 -0.5901 -0.6827 179.3277 -62.9158 117.2156 175.9131 -3.9556 57.3197 -122.549 98.9411 -80.4624 -139.3327 41.2639 -22.6339 157.9626 -179.7266 0.4136 0.1448 -179.715 179.6865 -0.3894 -0.1843 179.7398 -0.0276 179.9302 179.8313 -0.2109 0.1066 -179.9186 -179.8171 0.1576 -0.0527 179.9828 179.9896 0.0251 0.0136 179.978 -179.9611 0.0034 179.8614 -0.3309 -0.0839 179.7238 -179.8811 0.2599 0.0628 -179.7962 0.391 -179.6199 179.8593 -0.1516 179.6063 -0.1547 0.1426 -179.6184 -179.9454 0.0493 0.0646 -179.9406 -0.0454 -179.9191 179.7044 -0.1693 0.0348 179.9895 -179.7718 0.1829 0.0078 -179.9475 179.8631 -0.0922 0.0383 179.9362 -179.9562 -0.0583 -0.0484 -179.9457 179.825 -0.0723 0.0347 179.9743 -179.9196 0.02 -0.0563 -179.9959 179.8987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.24629999999974 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4.613192 8.374583 8.734281 7.416092 9.434642 8.699824 10.050520 9.365250 10.021657 8.883045 3.965922 3.440635 3.440168 8.823309 10.203223 2.167164 2.190499 1.094288 10.097819 11.312395 11.274537 8.117240 9.335261 9.683664 8.372279 10.729647 9.562202 10.679852 6.738501 4.357891 7.921094 10.425503 2.520406 2.524431 0.000000 5.901801 4.540051 5.787362 4.605256 7.319401 6.450072 5.654423 8.229525 8.952942 6.949081 8.555148 10.246045 9.529270 11.076429 10.754966 3.433536 7.268738 6.940156 8.688328 2.166398 3.927454 8.100143 9.623612 9.368240 1.095275 3.442505 2.180771 8.974947 8.117026 7.630634 10.714505 9.461018 12.090432 11.560939 4.830073 9.119335 2.501454 5.019915 8.093189 10.683632 10.266800 0.000000 8.958027 6.858084 4.860439 4.635287 7.288723 7.187383 8.152122 6.783277 7.433728 6.202473 6.860502 8.848339 7.854980 9.643829 9.206810 3.435749 8.506418 8.915837 9.662630 3.929912 2.167415 10.316593 10.950167 11.253449 3.441567 1.095567 2.181553 7.665344 6.140037 5.789041 9.437972 7.711976 10.729572 10.021697 5.601998 9.595300 5.023011 2.518408 10.728520 11.825263 12.315084 4.349344 0.000000 8.195635 6.476949 6.117380 5.339910 8.236196 7.719560 7.722069 8.417558 9.105011 7.462919 8.541939 10.502627 9.496607 11.296857 10.845507 3.921919 8.822044 8.823517 10.160922 3.445263 3.443970 10.116170 11.283594 11.270082 2.182365 2.183969 1.095305 9.263155 7.995085 7.483969 11.065810 9.304582 12.374245 11.631992 6.001101 10.360577 4.351171 4.358990 10.274426 12.279119 12.251182 2.515219 2.514872 0.000000 0.1710593 0.1517994 0.0864135 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= 288 288 288 288 288 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 15769 LenP2D= 48176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.21D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 288 288 288 288 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1194.29794764115 -1194.29915819639 -0.001210555238 -1189.32078745306 4.978370743333 -1194.30808383577 -4.987296382712 -1194.31542691381 -0.007343078041 -1194.70653219194 -0.391105278130 -1194.76590557501 -0.059373383071 -1194.78918729963 -0.023281724621 -1194.79884435024 -0.009657050611 -1194.80488571608 -0.006041365843 -1194.80525571467 -0.000369998583 -1194.80538782974 -0.000132115076 -1194.80547124993 -0.000083420183 -1194.80552192050 -0.000050670570 -1194.80554578160 -0.000023861105 -1194.80563760609 -0.000091824485 -1194.80564863516 -0.000011029074 -1194.80564298786 0.000005647299 -1194.80564901759 -0.000006029731 -1194.80564956095 -0.000000543354 -1194.80564956662 -0.000000005671 -1194.80564956883 -0.000000002215 -1194.80564956904 -0.000000000206 -1194.80564956911 -0.000000000076 -1194.80564957 24 1.190350041338e+03 -7.276713302736e+03 2.645213630057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33143924e+00 1.95403446e-01 7.09973934e-02 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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000931239 -0.087235194 0.043134825 -0.078469814 0.047768919 -0.032182284 -0.002729197 0.007305368 0.003214875 -0.015838746 -0.020435103 0.001528430 -0.009508312 0.046028090 -0.042321461 0.003166718 -0.047250859 0.044950954 0.067084434 0.031157388 -0.008862457 -0.009942252 -0.002881286 -0.017800935 -0.001014394 -0.003108476 -0.008019712 0.017002334 0.004281604 -0.009472581 -0.005193688 -0.002093271 0.002306840 0.002860008 -0.000942065 -0.002622038 -0.004763421 0.003380563 0.008814433 0.010049785 0.003556918 -0.002498553 0.004833041 0.007017796 0.005703369 0.023059665 -0.000223653 0.002220249 -0.023005203 0.010848639 -0.003084976 0.014714346 -0.000545952 0.002125858 -0.001291688 0.010509532 -0.003543323 0.005552563 -0.002185628 0.001381429 0.003905575 0.009465468 -0.003713389 -0.009366263 -0.013585102 0.003704703 0.010837068 0.004158590 -0.001311052 0.010755344 -0.004973431 0.000992101 -0.002764302 -0.010209202 0.003154638 -0.005839607 0.006937529 -0.002105121 -0.010817821 -0.003936958 0.002422045 0.001022962 0.000728150 0.006029627 0.003246563 -0.005301706 0.004846585 -0.004049213 -0.001665611 0.000550778 0.001312600 -0.002378757 -0.004998341 -0.002040707 0.001967695 0.004097386 0.004855228 0.002046342 -0.001177588 0.002674180 0.003881523 0.003117999 0.001507292 0.007002230 -0.000764681 -0.002221537 0.001049175 0.000355433 0.003212708 -0.001154979 -0.000209028 0.002624630 0.001397675 -0.000721639 -0.000987569 0.002571230 -0.000759014 0.001500066 0.001019928 -0.000303044 0.001749689 -0.001859611 0.000265715 -0.000767473 -0.003550970 0.000881011 -0.002770390 0.002826185 -0.000414003 -0.005076442 -0.001388721 0.001085938 0.087235194 0.016919361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1194.84459408450 -1194.84462070502 -0.000026620519 -1194.84461262264 0.000008082381 -1194.84462105677 -0.000008434130 -1194.84462120269 -0.000000145921 -1194.84462131814 -0.000000115453 -1194.84462133490 -0.000000016759 -1194.84462133515 -0.000000000251 -1194.84462133517 -0.000000000012 -1194.84462133515 0.000000000020 -1194.84462134 10 1.189155811765e+03 -7.249230199667e+03 2.632454018220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797636 -18.796551 -14.210649 -14.080815 -14.056801 -14.047267 -14.045645 -9.980627 -9.974324 -9.972792 -9.959831 -9.936754 -9.936522 -9.933614 -9.927552 -9.917461 -9.916311 -9.916310 -9.915304 -9.914763 -9.913034 -9.909744 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13276 0.85883 0.98996 0.93279 1.35817 0.89779 1.03165 0.44600 0.21837 0.34848 1.13269 0.85887 0.97981 0.94734 0.98418 1.20197 1.12205 0.23196 0.37022 0.40728 1.15989 0.83008 0.90002 0.79438 1.08213 0.93792 0.84910 0.15780 0.12160 0.20522 1.15931 0.83079 0.84411 0.79863 1.03896 0.97899 1.02634 0.23654 0.16264 0.32737 1.15994 0.83001 0.90457 0.80152 1.11895 0.87576 0.85759 0.24784 0.01351 0.22831 1.15982 0.83013 0.88260 0.84884 1.09280 0.88354 0.90134 0.33635 0.04051 0.27689 1.15966 0.83048 0.89184 0.65860 0.98054 0.95632 0.97108 0.14997 0.10715 0.27410 1.17420 0.81412 0.72152 0.73484 0.95463 0.85372 0.89453 0.21702 0.09653 0.16954 1.17443 0.81399 0.75929 0.38223 0.88675 0.82209 0.86060 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0.81405 0.75772 0.56464 0.90233 0.92549 0.78678 0.05008 0.15979 0.20269 1.17444 0.81409 0.75937 0.54326 0.93990 0.88597 0.77066 0.10843 0.01739 0.19480 1.17440 0.81415 0.75602 0.54023 0.93118 0.89239 0.78435 0.09492 0.04879 0.18149 1.17442 0.81415 0.75595 0.53285 0.90869 0.90314 0.79305 -0.03101 0.14134 0.21874 1.17442 0.81414 0.75621 0.52935 0.92524 0.89100 0.78678 0.06505 0.07073 0.18200 1.17443 0.81417 0.75759 0.53520 0.93525 0.87741 0.78492 0.13233 0.03466 0.19489 0.51053 0.27228 0.50810 0.26083 0.51467 0.24186 0.51649 0.25391 0.51612 0.25929 0.51627 0.25960 0.51598 0.25633 0.43583 0.09500 0.50707 0.20043 0.50833 0.18265 0.51047 0.21222 0.50609 0.20543 0.51417 0.24747 0.51389 0.24458 0.51492 0.25162 0.51533 0.25462 0.51523 0.25216 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.214797 -0.236372 -0.038134 -0.403678 -0.038015 -0.252823 0.020269 -0.630638 0.492079 0.007947 -0.382460 -0.428534 -0.216436 -0.219748 -0.246080 0.388180 0.152501 0.253231 -0.280352 -0.374576 -0.350526 -0.337968 -0.208313 -0.217923 -0.211318 -0.194915 -0.240844 0.217196 0.231076 0.243465 0.229600 0.224597 0.224130 0.227690 0.469164 0.292505 0.309015 0.277310 0.288483 0.238356 0.241532 0.233467 0.230045 0.232606 0.00000 6.12366625e-01 5.56342086e-01 -3.75149674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5565 1.4141 -0.9535 2.3090 -121.2911 -161.4694 -156.1688 -5.4554 -6.1375 3.7851 25.0186 -15.1596 -9.8590 -5.4554 -6.1375 3.7851 35.1464 117.2612 34.1423 61.1313 -26.9997 17.4627 19.0847 43.4668 25.4780 8.6421 -6182.5253 -8489.1169 -891.1847 -193.6683 116.0803 -30.7633 653.1536 346.3276 360.0518 -2219.9228 -1438.6194 -1498.2840 -5.1212 91.7094 13.3603 0 -1194.8446213 4.671E-9 1.118E-5 18.6007393,-11.27079,-7.3299492,-4.0559573,-4.5630669,2.8141162 C01 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AuxInfo=1/0/N:15,27,13,14,25,26,23,24,11,12,20,21,19,22,8,9,16,17,18,10,4,6,3,5,7,1,2/E:(3,4)(5,6)(9,10)(11,12)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,26.1,27.1/rA:44O1O1N2NN2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s2;;s8;s3s5s8;s9;s9;s11;s12;s13s14;s4;s6;s7s17;s17;s16;s16;s18;s19;s22s23;s20;s21;s25s26;s8;s8;s11;s12;s13;s14;s15;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000291347 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H17N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.24629999999974 0 1 AuxInfo=1/0/N:15,27,13,14,25,26,23,24,11,12,20,21,19,22,8,9,16,17,18,10,4,6,3,5,7,1,2/E:(3,4)(5,6)(9,10)(11,12)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,26.1,27.1/rA:44O1O1N2NN2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s2;;s8;s3s5s8;s9;s9;s11;s12;s13s14;s4;s6;s7s17;s17;s16;s16;s18;s19;s22s23;s20;s21;s25s26;s8;s8;s11;s12;s13;s14;s15;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12229.inp" -scrdir="/scratch/" chk=000291347-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 000291347 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000131 0.000038 0.152472 0.025996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.972249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2232.7757349585 304 716 304 94 94 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.24629999999974 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1.520328 2.544131 0.000000 8.767262 6.851559 3.504052 4.542619 3.982098 4.903589 7.534569 2.560340 1.419083 3.158113 0.000000 9.240631 7.623120 4.665063 5.774685 3.884365 5.119711 7.986545 2.564249 1.416343 3.622427 2.440266 0.000000 9.631717 7.846094 4.842161 5.764022 5.103424 5.966315 8.449548 3.862042 2.459644 4.473769 1.411971 2.820629 0.000000 10.067405 8.531441 5.742104 6.781253 5.030148 6.148010 8.857870 3.867237 2.460547 4.815881 2.822357 1.414546 2.443802 0.000000 10.252476 8.635667 5.819442 6.780889 5.552712 6.522795 9.073744 4.378400 2.847202 5.166153 2.450939 2.450286 1.415211 1.413219 0.000000 5.745480 3.529671 2.378428 1.418217 4.314684 3.886258 4.799556 4.815731 5.610472 3.635429 5.371082 6.934990 6.531245 7.871720 7.700943 0.000000 3.712933 2.921001 4.217616 3.885287 2.315885 1.412897 2.567739 4.769859 5.350829 3.567379 5.958511 5.793666 6.868967 6.728779 7.220969 5.127192 0.000000 2.377671 2.401763 5.160991 4.487210 3.659114 2.483703 1.474096 6.101957 6.685453 4.781265 7.152622 7.178341 8.019070 8.044453 8.435892 5.482238 1.439086 0.000000 4.822250 4.343007 5.070834 5.036599 2.717126 2.487089 3.834532 4.940389 5.367640 4.095901 6.188100 5.456149 6.973410 6.334383 7.043353 6.369693 1.431741 2.447210 0.000000 5.052290 3.086293 3.665233 2.441476 5.182770 4.417563 4.369454 6.098520 6.860114 4.786191 6.593010 8.132002 7.664191 9.026196 8.822744 1.421864 5.411236 5.387478 6.785071 0.000000 7.162572 4.951656 2.797353 2.472325 5.157702 5.021762 6.218021 4.986067 5.737739 4.162711 5.350581 7.139462 6.496631 8.038197 7.764460 1.422622 6.353030 6.841359 7.495548 2.469124 0.000000 2.697890 3.639811 6.535085 5.905514 4.801873 3.780879 2.446085 7.253196 7.755936 6.036785 8.290445 8.060765 9.054245 8.846416 9.317997 6.886865 2.487307 1.419289 2.818823 6.707001 8.255480 0.000000 4.980524 5.119066 6.448385 6.316697 4.117276 3.769875 4.292848 6.295227 6.642828 5.496070 7.461981 6.566621 8.131866 7.319960 8.071050 7.595169 2.473785 2.822152 1.400211 7.856983 8.787623 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10.729573 10.021696 5.601999 9.595301 5.023011 2.518409 10.728520 11.825263 12.315084 4.349344 0.000000 8.195635 6.476949 6.117379 5.339909 8.236196 7.719560 7.722069 8.417557 9.105010 7.462918 8.541939 10.502627 9.496606 11.296857 10.845507 3.921919 8.822044 8.823517 10.160922 3.445263 3.443970 10.116170 11.283594 11.270082 2.182365 2.183968 1.095305 9.263154 7.995085 7.483968 11.065810 9.304581 12.374245 11.631991 6.001101 10.360577 4.351171 4.358990 10.274426 12.279119 12.251182 2.515219 2.514872 0.000000 C20H17N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.24629999999974 AuxInfo=1/0/N:15,27,13,14,25,26,23,24,11,12,20,21,19,22,8,9,16,17,18,10,4,6,3,5,7,1,2/E:(3,4)(5,6)(9,10)(11,12)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,26.1,27.1/rA:44O1O1N2NN2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s2;;s8;s3s5s8;s9;s9;s11;s12;s13s14;s4;s6;s7s17;s17;s16;s16;s18;s19;s22s23;s20;s21;s25s26;s8;s8;s11;s12;s13;s14;s15;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1710593 0.1517994 0.0864135 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= 19306 NPrTT= 100299 LenC2= 15769 LenP2D= 48176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.21D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 286 286 286 288 288 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1194.33536474110 -1194.35941314352 -0.024048402419 -1189.33493377547 5.024479368049 -1194.31438799620 -4.979454220732 -1194.39708096745 -0.082692971250 -1194.76307012508 -0.365989157624 -1194.77419769816 -0.011127573078 -1194.82997631595 -0.055778617794 -1194.83082458540 -0.000848269448 -1194.84261887559 -0.011794290196 -1194.84416144794 -0.001542572350 -1194.84428261510 -0.000121167160 -1194.84429918001 -0.000016564903 -1194.84430543253 -0.000006252528 -1194.84454902667 -0.000243594133 -1194.84451462057 0.000034406095 -1194.84455362622 -0.000039005645 -1194.84455810884 -0.000004482623 -1194.84456104238 -0.000002933543 -1194.84456233899 -0.000001296608 -1194.84456247235 -0.000000133361 -1194.84456247515 -0.000000002794 -1194.84456247572 -0.000000000577 -1194.84456247583 -0.000000000111 -1194.84456247590 -0.000000000066 -1194.84456248 25 1.189156126473e+03 -7.249230844409e+03 2.632454420501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 4.87D+03 5.67D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.29D+03 5.29D+00. 132 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 4.30D+00 2.33D-01. 132 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 3.77D-03 5.69D-03. 113 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 5.57D-07 5.44D-05. 21 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 4.24D-11 6.73D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 4.52D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 665 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.485 -10.393 527.685 -28.620 8.197 153.097 724.519 21.6421438 .747 -130.180 9.923 303.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7050.100S 2018-04-11T10:02:30.000+02:00 -18.79763 -18.79655 -14.21065 -14.08081 -14.05680 -14.04725 -14.04563 -9.98061 -9.97431 -9.97279 -9.95983 -9.93674 -9.93652 -9.93360 -9.92755 -9.91746 -9.91631 -9.91631 -9.91531 -9.91477 -9.91303 -9.90974 -9.90536 -9.90488 -9.90422 -9.90369 -9.90157 -1.10643 -0.97684 -0.94827 -0.93433 -0.82618 -0.80550 -0.78009 -0.76937 -0.74481 -0.73236 -0.70859 -0.68646 -0.67897 -0.67199 -0.66181 -0.63890 -0.62528 -0.58171 -0.57341 -0.56256 -0.54426 -0.54057 -0.53241 -0.52080 -0.50633 -0.49650 -0.48242 -0.46712 -0.45961 -0.45690 -0.44766 -0.44094 -0.42377 -0.41970 -0.40890 -0.40740 -0.40486 -0.40273 -0.39706 -0.38194 -0.38003 -0.37850 -0.37121 -0.36808 -0.36621 -0.34695 -0.34042 -0.33731 -0.33144 -0.32586 -0.32328 -0.31472 -0.31092 -0.30428 -0.29680 -0.27619 -0.27346 -0.26700 -0.25815 -0.25570 -0.24278 -0.23610 -0.23518 -0.22425 -0.21874 -0.19550 -0.18868 -0.14914 -0.12477 -0.05587 -0.04624 -0.04544 -0.03756 -0.03404 -0.02934 -0.00223 0.05103 0.08690 0.09093 0.09387 0.09563 0.09749 0.09914 0.10707 0.11328 0.11889 0.12461 0.12857 0.13051 0.13209 0.13726 0.14115 0.14267 0.14603 0.15286 0.16230 0.16422 0.16740 0.16981 0.17575 0.18456 0.19070 0.19649 0.19867 0.20894 0.21678 0.22199 0.22602 0.23209 0.23737 0.23934 0.24825 0.25202 0.25316 0.26280 0.26613 0.26963 0.27440 0.27793 0.28135 0.29210 0.29590 0.30872 0.31093 0.31293 0.31848 0.32178 0.32545 0.32786 0.33297 0.33825 0.33863 0.34555 0.34987 0.35378 0.35643 0.35957 0.36277 0.36406 0.36937 0.37255 0.37420 0.37558 0.38175 0.38514 0.38658 0.38937 0.39310 0.39709 0.39983 0.40299 0.40462 0.40837 0.41608 0.42073 0.42545 0.43252 0.43522 0.44508 0.45726 0.45943 0.46252 0.46429 0.46826 0.47049 0.48268 0.48878 0.49199 0.50652 0.52520 0.53457 0.54419 0.55812 0.56777 0.57677 0.58405 0.58709 0.59358 0.59623 0.60757 0.61843 0.61937 0.62965 0.63658 0.64558 0.64624 0.64993 0.66326 0.66722 0.67476 0.67911 0.68597 0.69200 0.69990 0.70761 0.72936 0.73905 0.76138 0.77049 0.78130 0.82718 0.82973 0.86472 0.88158 0.89766 0.90456 0.91172 0.91959 0.92988 0.93400 0.93891 0.95398 0.96052 0.96738 0.97757 0.98752 0.99258 1.00292 1.00775 1.02452 1.03796 1.07036 1.08439 1.09071 1.11025 1.12969 1.13270 1.14469 1.14768 1.16852 1.17446 1.21767 1.23696 1.25218 1.28252 1.30757 1.31050 1.34628 1.35772 1.40532 1.42761 1.45172 1.45723 1.48341 1.50901 1.52500 1.54047 1.59817 1.64082 1.83026 22.24073 22.26923 22.29324 22.49013 22.53006 22.54507 22.54934 22.55261 22.55526 22.55890 22.62312 22.63884 22.64031 22.64802 22.66839 22.67438 22.67955 22.74344 22.76389 22.77939 31.34802 31.44597 31.48165 31.54215 31.57047 41.46794 41.57870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.214793 -0.236384 -0.038150 -0.403708 -0.038012 -0.252915 0.020235 -0.630627 0.492126 0.008055 -0.382393 -0.428529 -0.216468 -0.219684 -0.246114 0.388128 0.152400 0.253143 -0.280070 -0.374611 -0.350477 -0.337908 -0.208352 -0.217892 -0.211316 -0.194936 -0.240851 0.217182 0.231050 0.243418 0.229562 0.224618 0.224087 0.227703 0.469219 0.292421 0.309025 0.277324 0.288464 0.238378 0.241526 0.233466 0.230055 0.232606 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N N N C C C C C C C C C C C C C C C C C C C C -0.214793 -0.236384 -0.038150 0.065512 -0.038012 -0.252915 0.020235 -0.182395 0.492126 0.008055 -0.138975 -0.198967 0.008151 0.004402 -0.018411 0.388128 0.152400 0.253143 0.012351 -0.065586 -0.073153 -0.049443 0.030026 0.023633 0.022150 0.035119 -0.008245 0.00000 7.12858625e-01 -5.02748824e-01 -2.53991593e-01 3.38485185e+02 -1.03925484e+01 5.27684945e+02 -2.86204441e+01 8.19696173e+00 1.53097197e+02 -4.0921 -2.2326 -0.0002 0.0005 0.0008 5.5246 9.4901 20.1338 22.1256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3029 19.0384 22.0275 26.4506 35.8725 45.1873 79.9143 89.3568 93.7241 104.3333 140.9205 162.2543 185.0749 211.1116 216.1183 248.7941 272.2781 283.0253 323.8590 343.8495 375.4148 388.4674 402.8488 404.9906 406.3790 425.5217 467.1893 479.1242 494.3636 536.8559 551.6136 552.4985 586.2281 610.8608 615.1616 623.6677 628.4667 659.1063 663.9205 690.7273 695.3970 708.6390 739.5339 761.2810 775.4757 783.9806 787.8378 813.5248 817.4906 853.8645 854.2740 858.8306 898.1886 909.8624 939.2719 940.2421 968.3737 977.3888 984.9336 988.0509 989.9499 991.5717 995.4736 1002.3834 1007.2442 1021.6487 1026.8432 1035.2732 1059.1651 1078.3234 1089.2668 1119.9013 1123.5644 1143.3038 1160.0465 1166.8288 1171.5579 1175.9786 1183.1728 1186.1864 1188.1989 1204.0301 1212.0558 1225.2306 1254.7183 1262.0461 1300.8606 1314.4111 1328.7233 1337.2211 1341.4514 1373.0577 1384.5251 1391.2488 1395.1597 1432.1515 1440.6097 1442.5349 1454.1990 1455.7315 1468.8547 1481.5013 1483.4775 1564.2947 1585.5024 1595.2940 1598.3145 1604.4135 1613.3405 2778.4381 3018.8934 3080.4270 3117.0214 3118.8351 3132.9154 3133.3124 3142.1428 3143.7686 3145.2719 3161.9981 3162.3673 3163.2365 3176.2014 3178.0824 3183.2928 3189.7480 8.6392 5.1260 4.1501 8.6355 5.5852 4.2015 6.6615 5.8480 5.1516 5.4338 6.3445 5.5704 5.5079 5.3083 6.3531 5.8463 5.7789 6.0983 4.4910 3.9105 5.0819 4.8944 2.8290 8.9134 3.0396 3.9083 4.0102 4.7253 3.8528 3.7167 4.5893 6.3920 6.4155 6.3030 6.1857 6.2009 5.8764 5.6750 6.4703 2.6084 2.8527 1.5942 4.4053 2.7673 1.7194 1.4419 5.9590 3.6249 3.7332 1.2467 1.2565 6.0628 1.3978 1.5890 1.8814 1.4122 6.0379 1.3889 6.0670 1.3500 5.1235 1.4244 1.3213 1.3152 1.3353 2.1779 2.2130 2.4547 3.5941 1.6313 1.5622 1.1536 2.0722 1.6861 2.0181 1.3798 1.0569 1.3855 1.9230 1.1358 1.4714 2.6542 2.1896 2.5465 2.9021 2.0431 1.5630 2.3842 1.3637 1.7578 5.5835 6.3497 7.2220 4.8317 8.3490 2.4393 2.4407 2.2719 1.8793 1.3418 2.2407 2.3097 2.2266 6.6793 6.2008 6.1234 6.2184 5.7803 6.1338 1.0902 1.0596 1.1027 1.0852 1.0880 1.0914 1.0856 1.0875 1.0961 1.0903 1.1014 1.0953 1.0916 1.0967 1.0944 1.0965 1.0967 0.0004 0.0011 0.0012 0.0036 0.0042 0.0051 0.0251 0.0275 0.0267 0.0348 0.0742 0.0864 0.1112 0.1394 0.1748 0.2132 0.2524 0.2878 0.2775 0.2724 0.4220 0.4352 0.2705 0.8614 0.2958 0.4169 0.5157 0.6391 0.5548 0.6311 0.8227 1.1496 1.2990 1.3857 1.3792 1.4211 1.3675 1.4525 1.6804 0.7332 0.8128 0.4717 1.4195 0.9449 0.6092 0.5222 2.1792 1.4135 1.4699 0.5355 0.5403 2.6348 0.6644 0.7751 0.9780 0.7356 3.3360 0.7818 3.4677 0.7765 2.9583 0.8252 0.7715 0.7786 0.7982 1.3394 1.3748 1.5501 2.3755 1.1176 1.0921 0.8524 1.5413 1.2986 1.6001 1.1068 0.8547 1.1289 1.5860 0.9416 1.2239 2.2670 1.8952 2.2523 2.6918 1.9173 1.5584 2.4269 1.4186 1.8520 5.9198 7.0531 8.1566 5.5101 9.5749 2.9477 2.9844 2.7855 2.3415 1.6753 2.8483 2.9868 2.8871 9.6298 9.1841 9.1817 9.3595 8.7667 9.4066 4.9584 5.6896 6.1647 6.2122 6.2351 6.3117 6.2794 6.3259 6.3829 6.3549 6.4884 6.4537 6.4353 6.5184 6.5127 6.5468 6.5742 1.9981 0.0811 0.2514 0.5547 0.1464 0.1903 1.3939 0.7781 0.4694 1.7053 0.1176 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