Gaussian 09 GINC-KIMIK2031 CBGUSER 000287143 EM64L-G09RevD.01 15-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 360.23839999999973 0 1 AuxInfo=1/0/N:14,13,28,27,21,18,19,15,16,26,25,23,9,12,24,20,22,10,11,17,8,7,5,6,1,2,4,3/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:50O1O1OONNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s7s9;s1s6s10;s6;s5;s9;s12;s12;s2s7s8;s15;s16;s8;s18s19;s3s20;s20;s4s23;s22;s24s25;s3;s4;s13;s13;s13;s14;s14;s14;s7;s15;s16;s18;s19;s8;s21;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2400.inp" -scrdir="/scratch/" chk=000287143.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 000287143 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 16 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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 R47 R48 R49 R50 R51 R52 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 22 23 23 24 25 25 26 27 27 27 28 28 28 11 17 22 27 24 28 6 9 13 11 12 10 17 35 17 20 40 10 14 11 15 16 29 30 31 32 33 34 18 36 19 37 21 38 21 39 22 23 41 25 24 42 26 26 43 44 45 46 47 48 49 50 1.2071 1.2184 1.3972 1.4522 1.3752 1.4484 1.4413 1.4476 1.4924 1.4551 1.4437 1.4183 1.4292 1.0274 1.418 1.4201 1.0304 1.3763 1.4702 1.4825 1.4088 1.405 1.103 1.1028 1.1052 1.1048 1.0961 1.1156 1.3945 1.093 1.3971 1.0888 1.3998 1.0901 1.3976 1.0895 1.4303 1.3923 1.0876 1.3897 1.4113 1.0962 1.4001 1.4004 1.0897 1.0833 1.0928 1.093 1.0959 1.0938 1.0935 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 22 24 6 6 9 5 5 11 10 10 17 17 17 20 5 5 10 7 7 9 1 1 6 6 6 15 5 5 5 29 29 30 9 9 9 32 32 33 12 12 18 12 12 19 2 2 7 15 15 21 16 16 21 8 8 22 18 18 19 3 3 20 20 20 24 4 4 23 22 22 26 24 24 25 3 3 3 45 45 46 4 4 4 48 48 49 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 27 27 27 28 28 28 28 28 28 27 28 9 13 13 11 12 12 17 35 35 20 40 40 10 14 14 9 11 11 6 10 10 15 16 16 29 30 31 30 31 31 32 33 34 33 34 34 18 36 36 19 37 37 7 8 8 21 38 38 21 39 39 22 23 23 19 41 41 20 25 25 24 42 42 23 26 26 26 43 43 25 44 44 45 46 47 46 47 47 48 49 50 49 50 50 113.5651 117.934 105.8843 112.1938 116.0298 109.3092 118.0323 122.8076 118.1713 112.6953 118.8101 124.6829 120.7933 114.4927 109.791 121.2386 128.868 128.7939 121.6531 109.4585 124.1911 131.437 104.3537 116.9183 122.3524 120.7102 113.7856 108.2899 109.8836 109.1354 107.6681 107.9278 110.7725 114.6369 109.9561 107.6488 105.1637 108.1942 119.1286 120.235 120.6262 119.1288 120.8087 120.0518 123.2202 123.6006 112.9712 120.5858 119.4808 119.9334 120.6006 119.4685 119.9294 116.5386 124.5149 118.9337 119.832 120.0237 120.1429 116.8347 121.5324 121.4553 118.6285 121.7337 119.6376 112.0532 125.3324 122.6144 119.8629 119.7214 120.415 118.4994 121.7788 119.7212 110.3202 110.1933 102.2269 111.1815 111.6038 110.984 110.3641 110.3509 101.653 112.0389 110.9586 111.017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 D109 D110 27 27 22 22 22 28 28 24 24 24 9 9 13 13 6 6 13 13 6 6 6 9 9 9 5 5 12 12 5 5 11 11 17 17 35 35 10 10 35 35 20 20 40 40 17 17 40 40 5 5 14 14 5 5 5 10 10 10 7 7 9 9 6 6 16 16 6 6 15 15 12 12 36 36 12 12 37 37 15 15 38 38 16 16 39 39 8 8 23 23 8 8 22 22 3 3 20 20 20 20 42 42 4 4 23 23 22 22 43 43 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 27 27 27 24 24 28 28 28 6 6 6 6 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 17 17 17 17 17 17 17 17 20 20 20 20 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 20 25 45 46 47 23 26 48 49 50 11 12 11 12 10 14 10 14 29 30 31 29 30 31 1 10 1 10 15 16 15 16 9 11 9 11 2 8 2 8 2 7 2 7 22 23 22 23 7 11 7 11 32 33 34 32 33 34 1 6 1 6 18 36 18 36 19 37 19 37 21 38 21 38 21 39 21 39 19 41 19 41 18 41 18 41 3 25 3 25 24 42 24 42 26 43 26 43 4 26 4 26 25 44 25 44 24 44 24 44 -109.2946 75.4815 59.9709 -63.1724 178.7857 -178.6196 1.4622 61.5804 -62.7927 179.3631 11.337 158.1586 138.8442 -74.3342 -9.477 173.892 -134.6498 48.7193 -68.123 170.3455 52.6813 53.7612 -67.7703 174.5656 172.5283 -8.8708 27.6081 -153.7911 167.8378 -10.5827 -50.076 131.5035 -58.3138 125.6105 156.9481 -19.1276 18.8836 -166.1915 161.4492 -23.6259 0.0927 -174.8098 177.9497 3.0471 174.8937 -6.4247 -3.0834 175.5982 -172.402 4.0557 3.8979 -179.6445 120.9361 -1.1162 -123.2554 -54.9913 -177.0436 60.8172 -1.845 179.6988 -178.6019 2.9419 -177.4773 3.6791 0.9708 -177.8728 177.0287 -4.1599 -1.3332 177.4782 0.0835 -179.8648 178.9225 -1.0259 0.6482 -179.807 -178.1724 1.3723 -0.7592 179.6727 179.1889 -0.3792 0.3877 179.9553 -179.155 0.4126 2.6658 177.8936 -176.0928 -0.865 -178.32 1.4941 0.3322 -179.8537 175.8053 -3.8749 0.8018 -178.8783 -179.6705 0.2503 0.5114 -179.5678 179.59 -0.7006 -0.32 179.3894 -0.2086 -179.9241 179.4693 -0.2462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 300 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 16801 LenP2D= 50705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.57D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00323 0.00350 0.00523 0.00539 0.00859 0.01037 0.01112 0.01326 0.01373 0.01424 0.01531 0.01543 0.01577 0.01722 0.01740 0.01817 0.01842 0.01922 0.01974 0.02014 0.02034 0.02042 0.02062 0.02076 0.02080 0.02105 0.02108 0.02115 0.02121 0.02125 0.02133 0.02154 0.02229 0.02265 0.02596 0.02965 0.03868 0.05164 0.07081 0.07130 0.07483 0.07630 0.09908 0.10075 0.10578 0.10622 0.14840 0.15423 0.15652 0.15658 0.15791 0.15912 0.15971 0.15987 0.15997 0.15998 0.16000 0.16001 0.16003 0.16006 0.16032 0.16052 0.16122 0.16191 0.16205 0.16424 0.16539 0.16705 0.18034 0.20199 0.21911 0.21999 0.22329 0.22409 0.22889 0.23103 0.23421 0.23554 0.24154 0.24254 0.24587 0.24782 0.24992 0.25175 0.25318 0.25769 0.26636 0.28099 0.29850 0.31699 0.31947 0.32236 0.32793 0.33171 0.33346 0.33374 0.33520 0.33708 0.33886 0.34164 0.34248 0.34395 0.34443 0.34459 0.34478 0.34579 0.34705 0.34809 0.34874 0.35023 0.35080 0.35134 0.35597 0.35700 0.36433 0.37824 0.38504 0.39127 0.39410 0.40266 0.41114 0.41501 0.41717 0.41855 0.42057 0.42619 0.42773 0.43382 0.43429 0.44724 0.44976 0.45246 0.45645 0.45905 0.46265 0.46594 0.47816 0.48755 0.50046 0.53884 0.77695 0.83799 0.97650 RFO step: Lambda=-8.23558357D-09. 1 2 0.00099279 0.00000023 0.00000065 0.00000064 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 R47 R48 R49 R50 R51 R52 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.41026 2.39783 2.67610 2.76070 2.66085 2.76209 2.71157 2.70570 2.80977 2.67387 2.69841 2.65480 2.64112 1.94854 2.64549 2.67138 1.93750 2.62428 2.83650 2.77768 2.68044 2.68138 2.09453 2.07930 2.07946 2.07891 2.08960 2.09342 2.66546 2.06437 2.66629 2.06875 2.67349 2.07019 2.67226 2.07054 2.70987 2.66027 2.06962 2.64932 2.67925 2.06061 2.66933 2.68109 2.06732 2.06552 2.09253 2.09260 2.07871 2.09444 2.09447 2.07890 2.05168 2.04528 1.87071 2.00164 2.07085 1.90993 2.11036 2.20700 2.26934 1.92318 2.08957 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-0.00009 -0.00009 -0.00002 -0.00004 -0.00005 -0.00006 0.00003 0.00001 0.00006 0.00003 -0.00099 -0.00088 -0.00052 -0.00041 0.00016 0.00016 -0.00035 -0.00035 0.00008 0.00009 0.00010 0.00011 -0.00005 -0.00006 -0.00007 -0.00008 0.00005 -0.00006 -0.00015 -0.00026 0.00015 0.00018 0.00017 0.00036 0.00040 0.00038 -0.00003 -0.00002 0.00005 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00004 0.00002 0.00005 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00001 2.41026 2.39783 2.67610 2.76069 2.66085 2.76210 2.71156 2.70566 2.80977 2.67389 2.69841 2.65479 2.64112 1.94854 2.64548 2.67137 1.93750 2.62429 2.83649 2.77769 2.68044 2.68138 2.09453 2.07930 2.07946 2.07890 2.08962 2.09341 2.66546 2.06437 2.66630 2.06875 2.67349 2.07019 2.67226 2.07054 2.70987 2.66027 2.06962 2.64932 2.67925 2.06061 2.66933 2.68109 2.06732 2.06552 2.09253 2.09260 2.07871 2.09444 2.09447 2.07890 2.05170 2.04529 1.87071 2.00167 2.07083 1.90993 2.11036 2.20701 2.26934 1.92320 2.08957 2.22497 2.08777 1.97043 1.89317 2.06473 2.32511 2.40300 1.97379 1.90560 2.22427 2.21483 1.84294 2.07739 2.10545 2.10022 1.95161 1.88780 1.91283 1.91101 1.90498 1.89475 1.90031 1.93529 1.94916 1.90981 1.88574 1.88262 2.08257 2.08636 2.11399 2.08717 2.08807 2.10725 2.16464 2.16566 1.95288 2.10821 2.08012 2.09483 2.10326 2.08350 2.09629 2.01273 2.18793 2.08252 2.08464 2.09954 2.09897 1.98600 2.19305 2.10413 2.08799 2.09825 2.09694 1.99625 2.17178 2.11516 2.09846 2.10539 2.07934 2.07810 2.12365 2.08143 1.93826 1.93809 1.84128 1.91363 1.91559 1.91583 1.94534 1.94545 1.83604 1.90921 1.91336 1.91311 -3.14027 0.00181 1.06720 -1.06699 -3.14159 -3.14074 0.00029 1.06898 -1.06975 3.14133 0.06180 2.87208 2.40032 -1.07259 -0.06592 3.05789 -2.36706 0.75674 -1.15190 3.02573 0.96292 1.08977 -1.01578 -3.07860 3.05894 -0.03379 0.27167 -2.82106 2.78469 -0.37352 -0.74818 2.37679 0.01807 -3.07434 3.10863 0.01622 0.02619 -3.11652 -3.06025 0.08022 0.02835 -3.11212 -3.10731 0.03540 3.14114 -0.00022 -0.00605 3.13577 -3.04787 0.04583 0.11521 -3.07428 2.94792 0.84581 -1.25440 -0.21683 -2.31893 1.86404 0.00592 3.09900 -3.10063 -0.00755 3.13197 0.01486 0.00695 -3.11016 3.13638 -0.04507 -0.02206 3.07968 0.01338 -3.13439 3.13009 -0.01768 0.01705 3.14043 -3.08423 0.03915 -0.01837 3.13219 3.12945 -0.00318 0.00297 3.13560 -3.12028 0.01235 0.00212 -3.13993 -3.13969 0.00145 3.13942 -0.00389 -0.00194 3.13793 3.14097 -0.00066 -0.00011 3.14145 -3.14100 0.00113 0.00231 -3.13874 -3.14078 0.00032 0.00021 3.14131 -0.00072 3.14135 3.14091 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.004526 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.654062e-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 R47 R48 R49 R50 R51 R52 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 22 23 23 24 25 25 26 27 27 27 28 28 28 11 17 22 27 24 28 6 9 13 11 12 10 17 35 17 20 40 10 14 11 15 16 29 30 31 32 33 34 18 36 19 37 21 38 21 39 22 23 41 25 24 42 26 26 43 44 45 46 47 48 49 50 1.2755 1.2689 1.4161 1.4609 1.4081 1.4616 1.4349 1.4318 1.4869 1.415 1.4279 1.4049 1.3976 1.0311 1.3999 1.4136 1.0253 1.3887 1.501 1.4699 1.4184 1.4189 1.1084 1.1003 1.1004 1.1001 1.1058 1.1078 1.4105 1.0924 1.4109 1.0947 1.4147 1.0955 1.4141 1.0957 1.434 1.4078 1.0952 1.402 1.4178 1.0904 1.4125 1.4188 1.094 1.093 1.1073 1.1074 1.1 1.1083 1.1083 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 22 24 6 6 9 5 5 11 10 10 17 17 17 20 5 5 10 7 7 9 1 1 6 6 6 15 5 5 5 29 29 30 9 9 9 32 32 33 12 12 18 12 12 19 2 2 7 15 15 21 16 16 21 8 8 22 18 18 19 3 3 20 20 20 24 4 4 23 22 22 26 24 24 25 3 3 3 45 45 46 4 4 4 48 48 49 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 27 27 27 28 28 28 28 28 28 27 28 9 13 13 11 12 12 17 35 35 20 40 40 10 14 14 9 11 11 6 10 10 15 16 16 29 30 31 30 31 31 32 33 34 33 34 34 18 36 36 19 37 37 7 8 8 21 38 38 21 39 39 22 23 23 19 41 41 20 25 25 24 42 42 23 26 26 26 43 43 25 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.5525 117.1858 107.1836 114.6856 118.651 109.4311 120.9145 126.452 130.0235 110.1898 119.7238 127.4818 119.6211 112.8963 108.4695 118.3 133.2199 137.6818 113.0894 109.1836 127.4424 126.8992 105.5929 119.0259 120.6332 120.3341 111.8195 108.1631 109.5972 109.4931 109.1472 108.5608 108.8781 110.8852 111.6766 109.4261 108.046 107.8658 119.3227 119.5396 121.1225 119.5859 119.637 120.7371 124.0233 124.0825 111.8942 120.7915 119.1824 120.0252 120.508 119.3755 120.1083 115.3212 125.3591 119.3198 119.4413 120.2949 120.2619 113.7899 125.6521 120.558 119.6327 120.2208 120.1464 114.3773 124.4328 121.1898 120.2331 120.6295 119.1374 119.0666 121.6758 119.2577 111.0533 111.0439 105.4981 109.6428 109.7555 109.7698 111.4597 111.4659 105.1976 109.3895 109.6275 109.6135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 D103 D104 D105 D106 D107 D108 D109 27 27 22 22 22 28 28 24 24 24 9 9 13 13 6 6 13 13 6 6 6 9 9 9 5 5 12 12 5 5 11 11 17 17 35 35 10 10 35 35 20 20 40 40 17 17 40 40 5 5 14 14 5 5 5 10 10 10 7 7 9 9 6 6 16 16 6 6 15 15 12 12 36 36 12 12 37 37 15 15 38 38 16 16 39 39 8 8 23 23 8 8 22 22 3 3 20 20 20 20 42 42 4 4 23 23 22 22 43 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 22 22 27 27 27 24 24 28 28 28 6 6 6 6 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 17 17 17 17 17 17 17 17 20 20 20 20 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 20 25 45 46 47 23 26 48 49 50 11 12 11 12 10 14 10 14 29 30 31 29 30 31 1 10 1 10 15 16 15 16 9 11 9 11 2 8 2 8 2 7 2 7 22 23 22 23 7 11 7 11 32 33 34 32 33 34 1 6 1 6 18 36 18 36 19 37 19 37 21 38 21 38 21 39 21 39 19 41 19 41 18 41 18 41 3 25 3 25 24 42 24 42 26 43 26 43 4 26 4 26 25 44 25 44 24 44 24 -179.9287 0.0996 61.1474 -61.1314 -179.998 -179.9606 0.0083 61.2546 -61.2848 179.9916 3.5407 164.5565 137.5275 -61.4567 -3.7786 175.193 -135.6227 43.3489 -65.9922 173.3679 55.1774 62.4447 -58.1952 -176.3856 175.2657 -1.9339 15.5683 -161.6314 159.5494 -21.4019 -42.8709 136.1778 1.092 -176.0966 178.1413 0.9527 1.491 -178.5726 -175.3197 4.6167 1.6199 -178.3165 -178.0412 2.0224 179.9775 -0.0091 -0.3423 179.6711 -174.6328 2.629 6.6098 -176.1284 168.8947 48.4508 -71.8815 -12.4439 -132.8878 106.7799 0.3409 177.5606 -177.6555 -0.4358 179.4489 0.852 0.3972 -178.1996 179.7003 -2.5831 -1.2634 176.4532 0.7672 -179.5869 179.3412 -1.0129 0.9774 179.9337 -176.7135 2.2428 -1.0521 179.4609 179.305 -0.182 0.1692 179.6564 -178.7794 0.7077 0.1211 -179.9056 -179.8914 0.0819 179.8753 -0.2205 -0.1108 179.7934 179.9652 -0.0368 -0.0047 179.9932 -179.9649 0.0651 0.1309 -179.8391 -179.9547 0.0156 0.0121 179.9824 -0.042 179.987 179.96 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 360.23839999999973 AuxInfo=1/0/N:14,13,28,27,21,18,19,15,16,26,25,23,9,12,24,20,22,10,11,17,8,7,5,6,1,2,4,3/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:50O1O1OONNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s7s9;s1s6s10;s6;s5;s9;s12;s12;s2s7s8;s15;s16;s8;s18s19;s3s20;s20;s4s23;s22;s24s25;s3;s4;s13;s13;s13;s14;s14;s14;s7;s15;s16;s18;s19;s8;s21;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783188 0.000000 6.869098 4.956116 0.000000 9.009480 4.622020 5.522315 0.000000 3.514621 4.351235 8.408503 8.841307 0.000000 2.355510 4.761843 8.291160 9.257523 1.441313 0.000000 3.040868 2.331346 4.741550 6.604371 3.694964 3.680219 0.000000 4.940350 2.325433 2.696230 4.800003 5.851289 5.883222 2.373852 0.000000 3.515268 3.037424 7.129857 7.588206 1.447598 2.305433 2.520298 4.541821 0.000000 2.454217 2.800553 6.135850 7.388978 2.310602 2.320465 1.418345 3.670483 1.376294 0.000000 1.207074 4.065367 6.959086 8.529292 2.362565 1.455109 2.533022 4.703365 2.334781 1.482456 0.000000 2.970354 6.203056 9.497751 10.685626 2.473323 1.443660 4.963510 7.208713 3.631299 3.667015 2.545168 0.000000 4.668890 4.925900 9.438918 9.060885 1.492443 2.435132 4.871137 6.785008 2.493815 3.537489 3.582497 3.127910 0.000000 4.926397 2.898133 7.262930 7.040097 2.542567 3.708264 3.188693 4.691837 1.470239 2.568146 3.776734 4.958775 3.059828 0.000000 2.935911 6.919249 9.783013 11.246386 3.732550 2.431108 5.584167 7.677126 4.725987 4.448821 3.055783 1.408777 4.297068 6.135310 0.000000 4.240881 7.088375 10.545782 11.620672 2.883064 2.495786 5.897925 8.222036 4.213288 4.570463 3.705674 1.404985 3.300212 5.313903 2.445463 0.000000 4.155221 1.218432 4.104600 5.175720 4.493073 4.653705 1.429181 1.418018 3.170537 2.443002 3.643358 6.039845 5.376290 3.373628 6.647292 6.999591 0.000000 4.195619 8.306052 11.063898 12.633432 4.878736 3.713182 6.920735 9.034201 5.995416 5.791577 4.407505 2.416979 5.295457 7.362355 1.394486 2.805187 8.025883 0.000000 5.187436 8.448288 11.741515 12.966038 4.272154 3.757068 7.177643 9.500624 5.606713 5.887836 4.879134 2.415989 4.531534 6.702560 2.804689 1.397135 8.320246 2.420574 0.000000 6.261270 2.904392 2.408740 3.600861 6.988711 7.114305 3.728996 1.420063 5.642952 4.936248 6.008829 8.480692 7.758177 5.550343 8.945704 9.496447 2.513774 10.318059 10.797559 0.000000 5.176362 8.989599 11.983625 13.434934 5.100570 4.234464 7.625631 9.867762 6.369102 6.407028 5.168390 2.792626 5.395498 7.611211 2.427056 2.427588 8.775975 1.399825 1.397584 11.173144 0.000000 7.162948 4.313863 1.397168 4.130150 8.253313 8.288586 4.774303 2.424322 6.913123 6.094790 7.074708 9.601082 9.110395 6.855366 9.978246 10.640652 3.766091 11.319576 11.905560 1.430298 12.220119 0.000000 6.939286 2.817160 3.680785 2.310976 7.161742 7.443426 4.425488 2.489098 5.834799 5.391120 6.532172 8.862382 7.682617 5.525092 9.397193 9.842236 3.018705 10.789648 11.177996 1.392286 11.611259 2.431268 0.000000 8.295155 4.180306 4.155057 1.375225 8.527449 8.827760 5.821556 3.749191 7.207276 6.801324 7.926255 10.246819 8.967173 6.801131 10.754422 11.231943 4.425214 12.145133 12.568047 2.411076 12.990024 2.760511 1.411337 0.000000 8.471973 5.300517 2.431904 3.706076 9.447488 9.535684 6.086703 3.716628 8.092847 7.361647 8.366715 10.875214 10.199180 7.909311 11.248651 11.920320 4.963792 12.600303 13.200936 2.459964 13.518365 1.389682 2.829316 2.406753 0.000000 8.992514 5.258874 3.703622 2.465505 9.582950 9.790801 6.544571 4.249488 8.234575 7.681546 8.757736 11.182757 10.147563 7.897702 11.618264 12.205013 5.244755 12.996741 13.521439 2.833393 13.890242 2.414583 2.466244 1.400131 1.400361 0.000000 7.626542 5.740663 1.452155 6.315625 8.989970 8.978146 5.345447 3.569902 7.678445 6.762196 7.665748 10.150778 10.103327 7.685062 10.531465 11.080951 4.872755 11.779560 12.273474 3.377186 12.600414 2.383926 4.584618 4.972430 3.114251 4.402080 0.000000 10.410809 6.070134 6.431203 1.448376 10.269358 10.689484 8.027483 6.120822 9.026172 8.835696 9.961913 12.113268 10.435421 8.433678 12.649801 13.052734 6.600166 14.032701 14.394854 4.825059 14.852271 5.051983 3.656553 2.419755 4.264853 2.866906 7.144445 0.000000 4.778949 4.566702 9.219532 8.420025 2.184451 2.820446 4.895132 6.546435 2.788645 3.668476 3.760123 3.671723 1.102996 3.292539 4.607220 4.122994 5.159215 5.680982 5.298158 7.397405 5.976287 8.781412 7.190203 8.417146 9.793010 9.642474 10.009497 9.760745 0.000000 5.559700 5.148569 9.792777 9.112464 2.115814 3.363217 5.308590 7.129110 2.806695 4.080503 4.408511 4.031928 1.102828 2.841519 5.292343 3.934432 5.714835 6.224080 5.131019 8.024233 6.159950 9.392587 7.860739 9.099794 10.434300 10.314566 10.357658 10.457556 1.797308 0.000000 4.968172 5.956209 10.341986 10.091192 2.137947 2.645918 5.713023 7.723318 3.425164 4.318988 4.023231 2.797196 1.105193 4.113793 3.889760 2.713890 6.334109 4.663233 3.746831 8.745077 4.606720 10.077154 8.707704 9.997386 11.191168 11.167844 11.021959 11.458739 1.782697 1.785509 0.000000 5.276365 3.156274 6.903078 7.125456 3.277230 4.355582 3.153374 4.529186 2.129398 2.893931 4.211583 5.551624 4.022364 1.104797 6.731955 5.840784 3.395606 7.937501 7.208274 5.393407 8.150541 6.581170 5.514243 6.764824 7.652340 7.744574 7.128850 8.498282 4.366142 3.743030 5.015701 0.000000 5.671407 3.854372 8.331658 7.712623 2.688825 4.065307 4.255033 5.765397 2.169437 3.473007 4.475311 5.141957 2.770916 1.096052 6.420368 5.248520 4.446118 7.544388 6.587937 6.556168 7.621688 7.876333 6.408676 7.618664 8.876307 8.773538 8.721798 9.059449 3.138996 2.179262 3.763936 1.776560 0.000000 5.290100 2.142688 6.832806 5.994662 3.289981 4.297781 3.253750 4.233023 2.127390 2.919152 4.212174 5.649695 3.578929 1.115607 6.707815 6.161370 2.956391 7.998407 7.552424 4.873022 8.371094 6.240271 4.636358 5.857319 7.184152 7.031023 7.362751 7.377722 3.465962 3.415313 4.682496 1.763506 1.791507 0.000000 2.730492 3.210405 4.454653 7.162732 4.303756 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6.522432 1.461634 10.934103 11.458906 8.126784 6.190477 9.510926 9.183446 10.493512 12.810446 11.794946 8.891581 13.574448 13.500794 6.737532 14.917914 14.857302 4.889592 15.528265 5.113964 3.714474 2.449403 4.295466 2.877732 7.204152 0.000000 4.787853 5.756656 9.285417 10.361649 2.159710 2.812024 4.952840 7.044709 2.850494 3.692386 3.700735 3.529275 1.108378 3.336313 4.425931 3.999044 5.809102 5.487846 5.145202 8.239634 5.797238 9.387344 8.558041 9.923613 10.633742 10.888047 10.582209 11.798139 0.000000 5.597223 5.636261 9.801703 10.134103 2.107473 3.376608 5.333174 7.348245 2.760299 4.038830 4.358771 4.043874 1.100318 2.695199 5.286103 3.984559 5.981911 6.235491 5.181814 8.440523 6.198404 9.719365 8.541757 9.876864 10.897220 10.980141 11.182479 11.561753 1.803642 0.000000 5.073247 6.664169 10.213343 11.379070 2.125842 2.694252 5.727218 7.969546 3.423067 4.329044 4.021814 2.766950 1.100403 4.033759 3.879757 2.615372 6.700607 4.634682 3.643356 9.218530 4.543232 10.370006 9.557582 10.948867 11.650857 11.926558 11.500846 12.832490 1.799855 1.786729 0.000000 5.272686 2.057254 6.873868 6.358652 3.417347 4.432838 3.161802 4.265240 2.128811 2.816894 4.203431 5.760572 4.079642 1.100112 6.876327 6.210078 2.916288 8.163198 7.616776 5.026717 8.495705 6.425067 4.858373 6.143078 7.432533 7.322953 8.332381 7.793734 4.308743 3.790984 5.102804 0.000000 5.641381 3.752125 8.417762 7.947612 2.748533 4.086773 4.287154 5.829514 2.158508 3.408136 4.415894 5.151853 3.135195 1.105769 6.465342 5.212945 4.442501 7.585022 6.559775 6.694363 7.635855 8.070729 6.552973 7.817415 9.114206 9.013787 9.862548 9.354356 3.736459 2.547235 3.993629 1.800597 0.000000 5.555640 3.622161 8.143662 7.828182 2.923135 4.138996 4.108463 5.601272 2.169932 3.297238 4.353648 5.363713 2.907565 1.107792 6.491215 5.751500 4.254199 7.723815 7.116032 6.474418 8.002199 7.822148 6.379941 7.648213 8.874088 8.808918 9.573496 9.234504 2.938657 2.476696 3.980108 1.786759 1.789284 0.000000 2.259399 3.262408 4.128855 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5.870695 4.617287 7.451070 9.508037 6.921827 6.578283 5.141034 3.431574 6.192801 8.319460 2.167136 3.921276 8.846010 1.095496 3.437587 10.913964 2.180060 11.496757 11.867956 13.237184 12.895093 13.720934 11.455418 15.564808 6.317624 7.219140 5.610845 9.042354 8.577251 8.616469 7.042622 2.509438 5.014743 0.000000 6.297062 9.358273 12.067931 14.018919 4.974193 4.639463 7.968912 10.201599 6.308544 6.728597 5.828450 3.436212 5.019602 7.235806 3.927669 2.169780 9.132700 3.438372 1.095682 11.519186 2.180522 12.478440 12.062933 13.449054 13.809668 14.272779 13.173203 15.457738 5.784691 5.543731 4.111910 8.148407 6.910203 7.628935 8.055945 5.019816 2.508239 4.346995 0.000000 4.319493 3.259405 2.066285 5.705367 6.143954 5.873554 2.461780 1.025282 5.036304 3.856015 4.524868 7.036132 7.343296 5.636113 7.344306 8.108014 2.104725 8.638496 9.298868 2.043859 9.543542 2.451218 3.358728 4.484605 3.851946 4.694134 3.446437 6.932998 7.273630 7.750968 8.159893 5.011009 6.465352 6.210945 2.165185 6.739545 8.130174 9.068211 10.160561 0.000000 6.307758 10.466161 12.305214 15.154461 6.222950 5.352540 8.639111 10.830405 7.509997 7.548614 6.289150 3.924697 6.345630 8.714158 3.447622 3.444862 9.965844 2.182701 2.181764 12.219180 1.095195 12.972297 12.999015 14.391754 14.355595 15.032825 13.221992 16.590868 6.788428 7.159341 5.473530 9.569400 8.654824 9.054336 8.444066 4.356863 4.353488 2.515389 2.515690 10.558256 0.000000 6.996580 2.235322 4.558386 2.569137 6.928241 7.436843 4.216429 2.782660 5.505133 5.171322 6.523612 8.799032 7.853192 5.049938 9.602367 9.511028 2.823930 10.952815 10.878738 2.171659 11.545022 3.446226 1.090429 2.179916 3.926595 3.449883 5.868137 4.027519 7.893844 7.728911 8.870814 3.970887 5.644477 5.514897 4.862144 9.277461 9.103937 11.643439 11.516063 3.775798 12.618304 0.000000 8.789955 6.419278 2.792596 4.659319 10.499493 10.383397 6.855512 4.579196 9.235637 8.251493 9.055016 11.557235 11.637009 9.398955 11.838686 12.575063 5.909332 13.091349 13.763919 3.458786 14.011182 2.173728 3.930148 3.428456 1.093978 2.172821 2.609771 4.947559 11.526161 11.866167 12.541698 8.472950 10.144257 9.888525 6.697177 11.180938 12.508748 13.438877 14.581477 4.535235 14.997110 5.020523 0.000000 10.024461 6.383729 4.673095 2.792268 10.969034 11.173076 7.613873 5.346959 9.584252 8.898899 9.991388 12.461480 11.994909 9.355538 12.987898 13.332861 6.363612 14.303419 14.622156 3.938364 15.082247 3.428748 3.463414 2.193514 2.173348 1.093027 4.980696 2.580886 11.933201 11.997586 12.986065 8.302393 9.984062 9.784200 7.783320 12.453865 13.071978 14.801031 15.341211 5.758893 16.116199 4.362539 2.485639 0.000000 7.739539 6.848967 2.126649 6.549153 10.123366 9.702376 6.487290 4.600231 9.059754 7.858388 8.305241 10.677051 11.386759 9.588021 10.741009 11.742459 5.969673 11.863662 12.780448 4.100699 12.844813 2.776855 5.140734 5.191927 2.897735 4.254093 1.107318 7.088401 11.326363 11.802004 12.150470 8.829343 10.326548 10.194906 5.996169 10.038487 11.839973 12.080377 13.638464 4.077220 13.749231 6.138830 2.404501 4.772645 0.000000 7.815123 6.842983 2.126560 6.547945 10.147339 9.742446 6.501259 4.602339 9.054131 7.867539 8.346288 10.795109 11.263475 9.540620 10.803324 11.973986 5.972120 11.993603 13.057673 4.101208 13.075383 2.776614 5.140288 5.190958 2.896170 4.252698 1.107354 7.086644 11.029972 11.700041 12.079348 8.797462 10.411822 9.968350 6.040220 9.996172 12.113824 12.170866 13.980552 4.077718 14.012151 6.137783 2.401822 4.770850 1.810185 0.000000 6.686757 6.811142 2.050131 7.522983 9.439384 8.832242 5.915976 4.453500 8.513879 7.207864 7.417875 9.726205 10.645728 9.248940 9.604317 10.908119 5.730324 10.695822 11.880609 4.436934 11.792279 3.342035 5.728117 6.115626 3.985471 5.397556 1.100007 8.259409 10.485560 11.198494 11.345872 8.641440 10.077547 9.779211 5.229610 8.795832 11.149076 10.804175 12.814773 3.633292 12.671800 6.608290 3.704249 6.077229 1.805435 1.805622 0.000000 11.148431 6.727949 6.532711 2.133097 11.409430 11.879478 8.483355 6.460810 9.978512 9.588295 10.867772 13.250662 12.231545 9.403998 13.942612 14.025161 7.114124 15.307126 15.387027 5.123620 15.994563 5.166318 4.087273 2.773508 4.218697 2.863026 7.086972 1.108332 12.140283 12.044603 13.286867 8.319959 9.960866 9.663321 8.899500 13.485883 13.630035 15.905696 16.039009 7.127776 17.064603 4.526754 4.737874 2.372766 7.039510 6.801013 8.156155 0.000000 11.097837 6.735205 6.533911 2.133182 11.390093 11.848817 8.474462 6.460673 9.985403 9.582695 10.838431 13.157013 12.347022 9.453527 13.896830 13.830408 7.113540 15.208097 15.154994 5.124027 15.809236 5.167126 4.087912 2.773823 4.219548 2.863412 7.087995 1.108344 12.411938 12.145369 13.353558 8.354921 9.873173 9.898128 8.871608 13.519672 13.389526 15.839177 15.744239 7.129047 16.852059 4.528343 4.738925 2.372888 6.803753 7.038420 8.157443 1.808995 0.000000 11.456569 6.656708 7.511142 2.046867 11.243239 11.887188 8.699882 6.928225 9.830260 9.649588 11.017053 13.246358 12.022812 9.060034 14.092773 13.857896 7.302899 15.435324 15.228143 5.711331 15.976612 6.095479 4.421580 3.329165 5.363370 3.951778 8.261292 1.100109 12.051632 11.691991 13.066717 7.972854 9.437982 9.355669 9.264969 13.767812 13.334185 16.133075 15.775472 7.745497 17.042700 4.495121 6.044732 3.674255 8.159003 8.157241 9.303423 1.804928 1.804782 0.000000 0.4016302 0.0621733 0.0548751 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= 297 298 299 299 299 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 16526 LenP2D= 49810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.98D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 296 296 297 297 298 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1293.00628062189 -1292.79814155082 0.208139071065 -1293.36245180512 -0.564310254298 -1293.43443937465 -0.071987569530 -1293.52282888052 -0.088389505869 -1293.53509476985 -0.012265889337 -1293.53958824550 -0.004493475649 -1293.53981036127 -0.000222115763 -1293.53988001289 -0.000069651622 -1293.53996744469 -0.000087431799 -1293.53997666747 -0.000009222780 -1293.53997322649 0.000003440976 -1293.53997780217 -0.000004575682 -1293.53997792189 -0.000000119720 -1293.53997792864 -0.000000006744 -1293.53997792920 -0.000000000559 -1293.53997792921 -0.000000000017 -1293.53997792912 0.000000000096 -1293.53997793 18 1.288386946414e+03 -7.954533114467e+03 2.904850000856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. -8.06208972e-01 1.04024600e+00 8.01128936e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 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 1 1 1 1 1 -0.009013276 -0.026836404 -0.081212657 0.006691464 -0.019845781 0.057245468 0.009001506 -0.005853584 -0.008835198 0.003011853 -0.004517878 0.012663250 -0.018472890 -0.011034870 0.007151299 0.005232553 0.015640639 -0.005732594 0.000260173 -0.015232495 0.002339039 0.006469230 0.001722911 0.001739561 0.021279941 0.000873072 -0.008737728 0.010097626 0.000579235 -0.006738064 0.001373105 0.024151377 0.082061317 -0.018826022 -0.005933830 0.004634391 0.008625328 0.002777943 0.005590580 -0.015340424 0.003651357 0.017232433 -0.007558653 -0.006379529 -0.003298707 -0.003436547 0.005263375 0.006655743 -0.015463991 0.025647189 -0.066371645 0.002286671 -0.005569749 -0.007858141 0.007205794 0.005630307 0.003124396 0.006234702 0.003765191 -0.012184449 0.010459196 -0.001471748 -0.004058796 0.006016906 -0.007195385 0.006247021 0.002216189 -0.002889032 0.007979367 0.011723556 0.003191070 -0.002201158 -0.001951192 0.001740969 -0.002795821 -0.006985521 -0.001302420 0.003334629 0.003263058 -0.002648779 -0.012991770 0.011106577 -0.001920988 0.008736193 -0.003843198 -0.001383913 -0.002391998 0.000419270 -0.000892501 -0.000413237 -0.001987628 0.002768115 -0.001539299 0.000057514 0.001182756 -0.001474443 0.004812250 0.001177566 0.000491215 0.005814902 0.003570476 -0.002859452 -0.002772098 0.000675621 0.000328879 0.000433846 0.000411571 0.002017549 -0.002737649 0.001989304 0.002433570 0.000572496 -0.002629025 -0.002536115 0.002928086 0.002715730 0.001493500 -0.000877884 -0.002618782 0.004290139 0.005145535 -0.000552112 -0.001621718 -0.004499971 0.000630828 -0.003367272 -0.002119546 -0.000163115 -0.003145657 -0.006269438 -0.001697957 0.002365767 0.002198974 0.008550815 0.004583305 -0.007665887 0.004623157 0.000239020 -0.002092706 0.009017073 -0.003563451 -0.006881902 -0.005594266 -0.002776309 -0.008544832 0.004283393 0.000984255 -0.007597043 -0.002066894 0.002743793 0.082061317 0.013991229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1293.56988772167 -1293.56991689843 -0.000029176757 -1293.56989592857 0.000020969855 -1293.56989392392 0.000002004656 -1293.56989635687 -0.000002432958 -1293.56990327302 -0.000006916147 -1293.56990472909 -0.000001456065 -1293.56990474098 -0.000000011894 -1293.56990474124 -0.000000000264 -1293.56990474130 -0.000000000056 -1293.56990474136 -0.000000000065 -1293.56990474 11 1.287440259394e+03 -7.888705939158e+03 2.872443435684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. (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 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0.89404 0.14537 0.29327 0.03822 1.17435 0.81431 0.74817 0.68554 0.88511 0.96830 0.77940 0.16596 0.18752 0.11741 1.17435 0.81432 0.74794 0.68492 0.71548 0.96087 0.95915 0.06699 0.18702 0.22550 0.50891 0.25243 0.51123 0.23414 0.51126 0.22121 0.49459 0.16723 0.50733 0.26181 0.50756 0.26113 0.48217 0.18554 0.50949 0.20649 0.51344 0.22015 0.51548 0.25583 0.51584 0.25588 0.48492 0.17285 0.51558 0.25399 0.50106 0.17249 0.51562 0.24883 0.51547 0.24609 0.51147 0.26439 0.51152 0.26493 0.51286 0.24423 0.51193 0.27171 0.51190 0.27146 0.51326 0.24336 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 45 46 47 48 49 50 O O O O 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 H H H H H -0.293352 -0.300987 -0.322321 -0.266351 -0.133672 -0.249832 -0.444475 -0.494335 0.346063 0.044174 0.054323 0.452531 -0.653724 -0.804153 -0.360952 -0.385825 0.238813 -0.215535 -0.211684 0.349430 -0.251043 0.129983 -0.455706 0.357305 -0.311299 -0.395719 -0.526068 -0.536532 0.238659 0.254628 0.267523 0.338179 0.230857 0.231317 0.332294 0.284017 0.266409 0.228692 0.228277 0.342232 0.230435 0.326451 0.235553 0.238440 0.224138 0.223553 0.242915 0.216355 0.216634 0.243388 0.00000 -2.56139320e-01 -3.79886256e-01 -2.34989412e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6510 -0.9656 -0.5973 1.3088 -103.5746 -167.4916 -151.3709 -2.9915 19.3550 -0.1621 37.2378 -26.6792 -10.5585 -2.9915 19.3550 -0.1621 -196.3845 -126.6198 -50.9210 9.5265 11.7757 1.2914 -42.7758 -46.5551 -1.0683 -1.8761 -17015.6022 -511.8242 -3175.0254 56.2102 521.6037 -159.7336 111.8765 1123.9269 113.9177 -3643.1025 -3261.6072 -672.2736 53.6418 399.1176 -115.2867 0 -1293.5699047 4.509E-9 3.33E-6 27.6853666,-19.8353692,-7.8499974,-2.224071,14.3899905,-0.1204945 C01 [X(C20H22N4O4)] -0.2561393 -0.3798863 -0.2349894 @ 0.000005527 -0.000001063 0.000004133 0.000007826 -0.000006381 0.000006701 -0.000000983 -0.000000640 -0.000000459 0.000002027 0.000002625 -0.000000416 -0.000008261 -0.000004378 -0.000003349 0.000003759 0.000001161 0.000008936 0.000001494 -0.000003797 -0.000008000 -0.000000451 0.000002058 -0.000004106 0.000013140 -0.000008550 -0.000002428 -0.000002869 0.000002923 0.000000341 -0.000009214 0.000008145 -0.000005347 -0.000000538 -0.000001024 -0.000001277 -0.000002537 0.000003399 -0.000000578 -0.000005959 -0.000007975 -0.000011601 -0.000000186 0.000002507 -0.000000527 0.000000657 0.000001507 0.000000363 -0.000001982 0.000001532 0.000008902 0.000000112 0.000002350 0.000002241 0.000000843 0.000003267 0.000002533 0.000003340 0.000000530 0.000001126 0.000000181 0.000002164 0.000001959 -0.000000984 -0.000001762 -0.000001611 0.000000406 0.000000083 -0.000000157 -0.000000973 -0.000003246 -0.000000838 0.000001164 -0.000000010 -0.000001487 -0.000000364 -0.000003036 -0.000000731 0.000000471 0.000003273 0.000002251 -0.000002496 -0.000007029 0.000000986 -0.000000102 -0.000000419 -0.000000432 0.000000829 -0.000001542 0.000000140 0.000000925 0.000000051 0.000000000 0.000000080 0.000004588 0.000004441 -0.000003100 0.000003198 0.000001825 -0.000001966 0.000003086 -0.000000328 -0.000003695 0.000003733 -0.000000309 -0.000000719 0.000001997 0.000000604 0.000000367 0.000000782 0.000000704 0.000000477 0.000003318 0.000000296 -0.000000422 0.000001662 0.000001256 0.000003630 -0.000002304 -0.000000653 0.000000106 0.000002347 0.000000370 -0.000000636 -0.000003627 -0.000000241 -0.000000559 0.000000471 0.000000466 0.000000304 -0.000000708 -0.000001244 0.000000643 0.000000395 -0.000001015 0.000001258 0.000000437 -0.000002528 0.000000344 0.000001298 -0.000000225 -0.000000124 -0.000002063 -0.000000861 -0.000000591 -0.000001805 0.000000767 -0.000000199 -0.000003530 -0.000000593 360.23839999999973 AuxInfo=1/0/N:14,13,28,27,21,18,19,15,16,26,25,23,9,12,24,20,22,10,11,17,8,7,5,6,1,2,4,3/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:50O1O1OONNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s7s9;s1s6s10;s6;s5;s9;s12;s12;s2s7s8;s15;s16;s8;s18s19;s3s20;s20;s4s23;s22;s24s25;s3;s4;s13;s13;s13;s14;s14;s14;s7;s15;s16;s18;s19;s8;s21;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000287143 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H22N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.23839999999973 0 1 AuxInfo=1/0/N:14,13,28,27,21,18,19,15,16,26,25,23,9,12,24,20,22,10,11,17,8,7,5,6,1,2,4,3/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:50O1O1OONNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s7s9;s1s6s10;s6;s5;s9;s12;s12;s2s7s8;s15;s16;s8;s18s19;s3s20;s20;s4s23;s22;s24s25;s3;s4;s13;s13;s13;s14;s14;s14;s7;s15;s16;s18;s19;s8;s21;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4322.inp" -scrdir="/scratch/" chk=000287143-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 000287143 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 16 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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| 0.000205 0.000043 0.071308 0.024341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.248220e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2435.2523587872 324 760 324 101 101 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 50 50 50 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 0 0 0 0 0 0 360.23839999999973 AuxInfo=1/0/N:14,13,28,27,21,18,19,15,16,26,25,23,9,12,24,20,22,10,11,17,8,7,5,6,1,2,4,3/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:50O1O1OONNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s7s9;s1s6s10;s6;s5;s9;s12;s12;s2s7s8;s15;s16;s8;s18s19;s3s20;s20;s4s23;s22;s24s25;s3;s4;s13;s13;s13;s14;s14;s14;s7;s15;s16;s18;s19;s8;s21;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.106850 0.000000 6.081666 4.931503 0.000000 9.443970 4.797142 5.622668 0.000000 3.564363 4.698214 8.207258 9.473253 0.000000 2.413147 5.234082 7.873399 10.004439 1.434903 0.000000 2.799906 2.355405 4.527821 6.710299 3.687428 3.579452 0.000000 4.724755 2.358119 2.609907 4.881681 5.921333 5.894874 2.317830 0.000000 3.561022 3.275861 7.094857 8.049873 1.431795 2.307145 2.605235 4.670288 0.000000 2.457361 3.011284 5.919576 7.734043 2.288748 2.297994 1.404857 3.688989 1.388709 0.000000 1.275457 4.433512 6.490118 9.061122 2.326350 1.414953 2.398713 4.655913 2.330358 1.469886 0.000000 3.055824 6.610403 8.964321 11.360000 2.490637 1.427935 4.871476 7.156793 3.649437 3.671192 2.538109 0.000000 4.731239 5.667139 9.399956 10.345588 1.486865 2.460038 4.911108 7.077367 2.510436 3.546087 3.556501 3.086353 0.000000 5.016155 3.020279 7.604087 7.456543 2.518099 3.718567 3.460532 5.022068 1.501009 2.652626 3.815959 4.973597 3.016575 0.000000 3.051464 7.478212 9.129292 12.142832 3.749217 2.452839 5.464992 7.646450 4.755280 4.469952 3.083428 1.418427 4.246906 6.161810 0.000000 4.329896 7.320174 10.062996 12.049989 2.923809 2.473283 5.859309 8.131647 4.243123 4.591062 3.706867 1.418924 3.259410 5.331171 2.461343 0.000000 4.177682 1.268875 3.987988 5.315148 4.651988 4.830442 1.397621 1.399931 3.333307 2.540152 3.762499 6.166230 5.776807 3.626967 6.842953 7.048492 0.000000 4.322659 8.829624 10.358668 13.488804 4.913285 3.740795 6.823851 8.978595 6.040468 5.832586 4.452592 2.441525 5.243747 7.398982 1.410502 2.825822 8.200418 0.000000 5.303194 8.701751 11.192185 13.411580 4.321842 3.756801 7.146878 9.398777 5.651193 5.929523 4.906830 2.445611 4.482399 6.728917 2.832039 1.410943 8.377009 2.442931 0.000000 6.129496 2.972206 2.387491 3.680215 7.173790 7.259671 3.685650 1.413633 5.848799 5.009902 6.054811 8.539598 8.280069 5.942289 9.058149 9.467825 2.523219 10.387054 10.750258 0.000000 5.309466 9.384131 11.335006 14.087985 5.152713 4.257359 7.571455 9.785347 6.424748 6.460690 5.216661 2.829505 5.347291 7.651673 2.456438 2.452798 8.894322 1.414750 1.414101 11.175241 0.000000 6.764796 4.379215 1.416132 4.215678 8.325976 8.234326 4.687990 2.405973 7.069026 6.080308 6.929416 9.438922 9.471440 7.299892 9.792804 10.445393 3.752584 11.079654 11.663660 1.434000 11.961400 0.000000 7.119255 2.922244 3.691549 2.375025 7.557946 7.892734 4.445280 2.506674 6.154503 5.598642 6.835015 9.229054 8.561138 5.899351 9.907485 10.035360 3.080396 11.253646 11.371617 1.407756 11.936565 2.452591 0.000000 8.469315 4.294079 4.222181 1.408060 8.962183 9.309544 5.843058 3.775680 7.552602 7.015841 8.237588 10.640870 9.940937 7.212206 11.302373 11.438454 4.492104 12.643177 12.770369 2.442466 13.334569 2.811033 1.417798 0.000000 8.165170 5.383861 2.507053 3.763681 9.605958 9.589089 6.021509 3.707506 8.302669 7.395442 8.305881 10.811465 10.721203 8.383993 11.191025 11.787029 4.970080 12.477471 13.018301 2.462942 13.344776 1.401961 2.836198 2.440384 0.000000 8.941100 5.360780 3.781753 2.495435 9.901985 10.084017 6.521867 4.254822 8.526285 7.813208 8.898578 11.371335 10.945104 8.357332 11.897328 12.254205 5.281572 13.216064 13.542861 2.845413 13.996298 2.445703 2.465717 1.412550 1.418771 0.000000 7.095909 6.390603 1.460898 6.537697 9.527386 9.077198 5.882708 4.069185 8.476610 7.248856 7.669676 10.079682 10.726931 9.046186 10.100181 11.217111 5.439124 11.258827 12.271903 3.732168 12.299645 2.460401 4.909344 5.138283 2.913220 4.331189 0.000000 10.829706 6.258177 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7.234852 4.211306 3.744993 1.031123 2.465689 3.374888 2.009163 2.368643 4.874044 5.468143 4.415774 5.216752 5.984123 2.108466 6.535913 7.165545 3.872979 7.411598 4.595596 4.885791 6.219065 5.987112 6.695887 5.358715 8.599003 5.469429 6.035089 6.170695 4.187153 5.213909 5.035413 0.000000 2.496863 7.233252 8.434988 11.781190 4.058765 2.666628 5.077347 7.138787 4.813373 4.273642 2.840335 2.175593 4.636529 6.267095 1.092415 3.446468 6.470436 2.185343 3.924265 8.548936 3.451244 9.184539 9.490705 10.862461 10.586053 11.369129 9.339604 13.190787 4.606199 5.709513 4.474701 6.872447 6.741048 6.559071 4.691321 0.000000 4.777034 6.937824 10.127114 11.604980 2.607028 2.702553 5.795653 8.021321 3.880074 4.491637 3.938140 2.179005 2.922612 4.740894 3.448744 1.094735 6.842560 3.919504 2.183599 9.290842 3.447593 10.366221 9.717510 11.103100 11.661789 12.010272 11.357180 13.049519 3.877671 3.382747 2.379801 5.644340 4.434863 5.210487 6.089399 4.343287 0.000000 4.784571 9.571633 10.666234 14.153534 5.870695 4.617287 7.451070 9.508037 6.921827 6.578284 5.141034 3.431574 6.192801 8.319460 2.167137 3.921276 8.846011 1.095496 3.437587 10.913964 2.180060 11.496757 11.867956 13.237184 12.895093 13.720934 11.455417 15.564809 6.317623 7.219140 5.610845 9.042354 8.577251 8.616468 7.042622 2.509438 5.014743 0.000000 6.297062 9.358273 12.067931 14.018919 4.974193 4.639463 7.968912 10.201598 6.308544 6.728597 5.828450 3.436212 5.019602 7.235806 3.927668 2.169780 9.132700 3.438371 1.095682 11.519186 2.180522 12.478440 12.062933 13.449054 13.809668 14.272779 13.173203 15.457738 5.784691 5.543730 4.111911 8.148408 6.910203 7.628934 8.055944 5.019815 2.508240 4.346995 0.000000 4.319493 3.259405 2.066285 5.705367 6.143954 5.873553 2.461780 1.025282 5.036304 3.856015 4.524868 7.036131 7.343295 5.636113 7.344306 8.108013 2.104725 8.638496 9.298868 2.043859 9.543542 2.451219 3.358728 4.484605 3.851946 4.694134 3.446437 6.932998 7.273630 7.750968 8.159893 5.011010 6.465352 6.210945 2.165185 6.739545 8.130173 9.068211 10.160561 0.000000 6.307758 10.466161 12.305214 15.154460 6.222949 5.352540 8.639111 10.830405 7.509997 7.548614 6.289149 3.924697 6.345629 8.714157 3.447621 3.444861 9.965844 2.182701 2.181763 12.219180 1.095195 12.972297 12.999014 14.391754 14.355595 15.032824 13.221991 16.590868 6.788427 7.159340 5.473531 9.569400 8.654824 9.054335 8.444066 4.356862 4.353488 2.515389 2.515689 10.558255 0.000000 6.996580 2.235322 4.558386 2.569136 6.928241 7.436843 4.216429 2.782660 5.505133 5.171322 6.523612 8.799032 7.853191 5.049938 9.602367 9.511028 2.823930 10.952815 10.878739 2.171659 11.545021 3.446226 1.090429 2.179916 3.926595 3.449883 5.868138 4.027519 7.893845 7.728911 8.870813 3.970887 5.644477 5.514898 4.862145 9.277461 9.103937 11.643439 11.516063 3.775799 12.618304 0.000000 8.789955 6.419278 2.792597 4.659319 10.499494 10.383397 6.855512 4.579197 9.235637 8.251493 9.055016 11.557235 11.637009 9.398955 11.838687 12.575063 5.909332 13.091349 13.763920 3.458786 14.011182 2.173728 3.930148 3.428456 1.093977 2.172821 2.609771 4.947560 11.526161 11.866166 12.541698 8.472950 10.144257 9.888525 6.697177 11.180938 12.508747 13.438877 14.581477 4.535235 14.997109 5.020522 0.000000 10.024461 6.383730 4.673095 2.792268 10.969035 11.173076 7.613873 5.346959 9.584252 8.898899 9.991389 12.461480 11.994908 9.355539 12.987898 13.332861 6.363612 14.303419 14.622157 3.938364 15.082247 3.428748 3.463414 2.193514 2.173348 1.093027 4.980697 2.580886 11.933201 11.997586 12.986065 8.302394 9.984062 9.784200 7.783320 12.453865 13.071978 14.801031 15.341211 5.758893 16.116199 4.362539 2.485639 0.000000 7.739539 6.848968 2.126650 6.549153 10.123366 9.702376 6.487290 4.600232 9.059754 7.858387 8.305241 10.677051 11.386759 9.588021 10.741010 11.742459 5.969673 11.863662 12.780448 4.100699 12.844813 2.776856 5.140734 5.191927 2.897735 4.254094 1.107319 7.088402 11.326363 11.802004 12.150470 8.829343 10.326548 10.194906 5.996169 10.038488 11.839973 12.080377 13.638464 4.077220 13.749231 6.138830 2.404501 4.772645 0.000000 7.815123 6.842983 2.126560 6.547945 10.147339 9.742446 6.501258 4.602340 9.054131 7.867538 8.346288 10.795108 11.263474 9.540620 10.803324 11.973985 5.972120 11.993603 13.057673 4.101208 13.075383 2.776614 5.140288 5.190958 2.896170 4.252698 1.107353 7.086645 11.029972 11.700041 12.079348 8.797462 10.411822 9.968350 6.040220 9.996172 12.113824 12.170866 13.980552 4.077717 14.012150 6.137784 2.401822 4.770851 1.810185 0.000000 6.686757 6.811142 2.050132 7.522983 9.439385 8.832242 5.915976 4.453500 8.513879 7.207864 7.417875 9.726205 10.645728 9.248940 9.604318 10.908119 5.730324 10.695823 11.880610 4.436933 11.792279 3.342035 5.728117 6.115626 3.985471 5.397556 1.100007 8.259409 10.485559 11.198494 11.345872 8.641440 10.077547 9.779211 5.229610 8.795832 11.149076 10.804175 12.814773 3.633292 12.671800 6.608290 3.704249 6.077229 1.805435 1.805622 0.000000 11.148431 6.727950 6.532711 2.133097 11.409430 11.879478 8.483355 6.460810 9.978512 9.588294 10.867772 13.250662 12.231544 9.403999 13.942613 14.025161 7.114123 15.307126 15.387028 5.123620 15.994563 5.166318 4.087273 2.773509 4.218697 2.863026 7.086973 1.108333 12.140283 12.044603 13.286867 8.319959 9.960866 9.663321 8.899500 13.485884 13.630035 15.905697 16.039009 7.127776 17.064603 4.526755 4.737874 2.372765 7.039511 6.801014 8.156155 0.000000 11.097837 6.735206 6.533911 2.133183 11.390093 11.848817 8.474462 6.460673 9.985403 9.582695 10.838431 13.157013 12.347022 9.453528 13.896830 13.830408 7.113540 15.208098 15.154995 5.124028 15.809236 5.167126 4.087912 2.773824 4.219548 2.863412 7.087996 1.108344 12.411938 12.145369 13.353558 8.354921 9.873173 9.898129 8.871608 13.519673 13.389525 15.839177 15.744239 7.129048 16.852059 4.528343 4.738925 2.372888 6.803754 7.038421 8.157444 1.808995 0.000000 11.456568 6.656708 7.511141 2.046866 11.243238 11.887188 8.699881 6.928225 9.830259 9.649587 11.017052 13.246357 12.022811 9.060034 14.092772 13.857895 7.302898 15.435324 15.228143 5.711331 15.976611 6.095478 4.421579 3.329164 5.363370 3.951777 8.261292 1.100108 12.051631 11.691990 13.066716 7.972853 9.437982 9.355669 9.264969 13.767812 13.334184 16.133074 15.775472 7.745496 17.042699 4.495120 6.044731 3.674254 8.159003 8.157240 9.303422 1.804927 1.804782 0.000000 C20H22N4O4 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 0 0 0 0 0 0 360.23839999999973 AuxInfo=1/0/N:14,13,28,27,21,18,19,15,16,26,25,23,9,12,24,20,22,10,11,17,8,7,5,6,1,2,4,3/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:50O1O1OONNNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s7s9;s1s6s10;s6;s5;s9;s12;s12;s2s7s8;s15;s16;s8;s18s19;s3s20;s20;s4s23;s22;s24s25;s3;s4;s13;s13;s13;s14;s14;s14;s7;s15;s16;s18;s19;s8;s21;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4016302 0.0621733 0.0548751 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= 22578 NPrTT= 116094 LenC2= 16526 LenP2D= 49810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.98D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 297 297 297 297 298 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1293.04246681527 -1292.69274625290 0.349720562374 -1293.37880263461 -0.686056381717 -1293.46083753445 -0.082034899836 -1293.53792535323 -0.077087818782 -1293.56393584948 -0.026010496247 -1293.56941076198 -0.005474912501 -1293.56974636540 -0.000335603420 -1293.56987547052 -0.000129105124 -1293.56989102745 -0.000015556925 -1293.56989735585 -0.000006328399 -1293.56989421265 0.000003143195 -1293.56989970139 -0.000005488735 -1293.56990006298 -0.000000361595 -1293.56990007962 -0.000000016637 -1293.56990008023 -0.000000000612 -1293.56990008037 -0.000000000141 -1293.56990008036 0.000000000009 -1293.56990008 18 1.287440274249e+03 -7.888706211331e+03 2.872443678214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 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= 590000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 8.57D+02 1.43D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 3.86D+02 2.76D+00. 150 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 1.27D+00 7.25D-02. 150 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 7.96D-04 2.12D-03. 113 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 1.04D-07 1.99D-05. 17 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 7.14D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 2.62D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 732 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.625 12.699 294.270 8.571 -10.995 138.222 679.633 -5.157 634.763 24.144 -44.703 229.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7249.500S 2018-04-15T19:45:25.000+02:00 -18.79982 -18.78093 -18.73490 -18.73040 -14.07597 -14.07405 -14.03667 -14.03284 -10.03125 -9.99695 -9.95899 -9.95851 -9.95724 -9.95610 -9.95357 -9.95045 -9.94794 -9.94319 -9.94199 -9.91332 -9.91284 -9.91042 -9.90838 -9.90786 -9.90758 -9.89953 -9.88954 -9.88939 -0.98166 -0.97395 -0.95989 -0.95654 -0.92528 -0.86710 -0.84898 -0.81423 -0.76939 -0.76723 -0.73732 -0.69109 -0.68709 -0.68241 -0.68042 -0.65202 -0.64223 -0.63235 -0.61447 -0.60203 -0.56852 -0.56417 -0.55236 -0.53334 -0.52874 -0.51295 -0.50033 -0.49238 -0.47926 -0.46506 -0.45559 -0.44346 -0.44023 -0.43090 -0.42563 -0.42036 -0.41863 -0.40502 -0.40393 -0.39673 -0.39236 -0.39046 -0.38860 -0.38625 -0.37894 -0.37763 -0.36787 -0.36564 -0.36483 -0.36182 -0.35511 -0.34602 -0.34551 -0.33508 -0.33157 -0.32610 -0.32142 -0.30974 -0.30106 -0.29381 -0.29214 -0.28457 -0.27248 -0.26387 -0.24326 -0.24207 -0.23203 -0.21447 -0.21132 -0.20016 -0.19285 -0.17365 -0.16508 -0.06050 -0.04202 -0.03881 -0.02460 -0.01258 0.01524 0.02853 0.05143 0.05567 0.06192 0.06542 0.08346 0.08485 0.08996 0.09207 0.09678 0.10151 0.10335 0.11311 0.12196 0.12557 0.12871 0.13439 0.13544 0.13919 0.14474 0.14735 0.14974 0.15179 0.15884 0.16355 0.16377 0.16881 0.17233 0.17492 0.17672 0.18506 0.18688 0.19347 0.19611 0.20287 0.20796 0.21408 0.21713 0.21817 0.22553 0.22799 0.23481 0.23899 0.24042 0.24358 0.25637 0.26328 0.27408 0.27571 0.27897 0.28283 0.28455 0.28773 0.28887 0.29278 0.29695 0.30169 0.30481 0.30962 0.31416 0.31622 0.32196 0.33284 0.34016 0.34724 0.34806 0.35224 0.35909 0.36386 0.36678 0.37004 0.37337 0.37376 0.37969 0.38357 0.38397 0.38964 0.39185 0.39675 0.40548 0.40821 0.41222 0.41525 0.41807 0.41912 0.43015 0.43372 0.43951 0.44174 0.44464 0.44937 0.45559 0.45714 0.47703 0.48348 0.49314 0.50023 0.50779 0.51012 0.51121 0.52954 0.53486 0.55339 0.56203 0.57736 0.58322 0.59222 0.60855 0.61687 0.62195 0.62387 0.63234 0.63446 0.65168 0.65429 0.66096 0.67387 0.69423 0.70281 0.71197 0.72554 0.73494 0.75231 0.76726 0.77784 0.79249 0.79867 0.80082 0.80956 0.81716 0.82617 0.83476 0.84510 0.85641 0.86798 0.87158 0.89403 0.90045 0.90707 0.92397 0.92823 0.93706 0.95218 0.95935 0.96452 0.97209 0.98640 0.99717 1.01369 1.02424 1.02852 1.03290 1.03704 1.04689 1.05505 1.05780 1.07157 1.08169 1.09363 1.09937 1.10982 1.11063 1.12032 1.12755 1.13296 1.14066 1.16266 1.17931 1.18749 1.19516 1.21311 1.23908 1.26614 1.27937 1.29862 1.31326 1.33293 1.35261 1.37647 1.42962 1.44867 1.47598 1.50122 1.52732 1.54735 1.71720 1.72040 1.76505 1.83098 22.28287 22.30040 22.37434 22.42251 22.50722 22.52256 22.53604 22.54310 22.55418 22.56171 22.57956 22.59516 22.62818 22.64430 22.67431 22.68072 22.72123 22.72491 22.76655 22.79198 31.47811 31.48815 31.52908 31.53571 41.54668 41.56035 41.57471 41.58033 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 45 46 47 48 49 50 O O O O 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 H H H H H -0.293358 -0.301066 -0.322368 -0.266354 -0.133689 -0.249882 -0.444527 -0.494364 0.346400 0.043775 0.054413 0.452492 -0.653764 -0.804264 -0.360940 -0.385765 0.239078 -0.215529 -0.211714 0.349464 -0.251043 0.130117 -0.455765 0.357315 -0.311355 -0.395741 -0.526073 -0.536501 0.238662 0.254634 0.267523 0.338222 0.230861 0.231322 0.332275 0.283995 0.266422 0.228699 0.228304 0.342241 0.230443 0.326449 0.235561 0.238444 0.224118 0.223537 0.242938 0.216345 0.216619 0.243396 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 28 O O O O N N N N C C C C C C C C C C C C C C C C C C C C -0.293358 -0.301066 -0.322368 -0.266354 -0.133689 -0.249882 -0.112251 -0.152123 0.346400 0.043775 0.054413 0.452492 0.107056 -0.003860 -0.076945 -0.119343 0.239078 0.013169 0.016591 0.349464 -0.020600 0.130117 -0.129316 0.357315 -0.075795 -0.157297 0.164520 0.139859 0.00000 -2.31590048e-01 2.40240322e-01 -3.92226857e-01 4.50625401e+02 1.26993134e+01 2.94270442e+02 8.57067680e+00 -1.09946740e+01 1.38222089e+02 -1.3574 -1.2059 0.0005 0.0005 0.0008 5.4191 11.2974 21.1875 37.2071 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7902 21.1507 37.1862 47.4302 56.8290 69.5559 76.5215 84.3045 87.9800 94.3564 129.3790 140.2570 148.9430 156.7340 162.3655 188.8489 196.7674 216.2312 224.9924 237.9610 248.8557 254.6339 256.9837 267.1824 286.5177 297.5595 314.2893 344.7366 365.5682 372.0870 379.5742 401.9862 408.6288 431.3952 448.4308 498.6909 507.0270 541.2627 552.9609 558.8685 594.9940 599.8177 614.9727 622.2004 631.5196 643.4618 679.2482 685.5051 696.0466 698.0703 716.4018 731.1186 745.8891 759.4423 762.6628 774.4220 791.7243 833.9649 843.9888 882.2498 904.4307 913.4578 915.3520 932.9086 972.3939 985.8109 991.6168 994.6836 997.8931 1017.2351 1020.6806 1034.9539 1051.8756 1063.6535 1084.4505 1102.8262 1111.8816 1117.4007 1121.5340 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