Gaussian 09 GINC-KIMIK2034 CBGUSER 000271686 EM64L-G09RevD.01 15-Mar-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 340.2023999999997 0 1 AuxInfo=1/0/N:25,23,24,22,21,16,17,19,20,10,11,26,15,18,9,14,13,12,7,8,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:50OOO1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s3s9;s4s7;s2s5s11;s13;s15;s15;s8;s16s18;s17s18;s1;s2;s21;s8;s22;s6s8;s9;s10;s10;s11;s11;s7;s16;s17;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14183.inp" -scrdir="/scratch/" chk=000271686.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 000271686 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 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 12 21 14 22 12 13 14 26 9 13 32 18 24 26 10 12 27 11 28 29 14 30 31 15 16 17 19 33 20 34 19 20 35 36 23 37 38 25 39 40 41 42 43 44 45 46 47 48 49 50 1.3766 1.4661 1.3767 1.4637 1.2035 1.2189 1.2076 1.2131 1.473 1.4035 1.0169 1.4229 1.4856 1.4234 1.5393 1.5358 1.1383 1.5288 1.1114 1.1153 1.5033 1.1193 1.1109 1.4902 1.4008 1.404 1.3926 1.0919 1.3909 1.0946 1.4132 1.4151 1.0879 1.0894 1.513 1.1049 1.105 1.5139 1.1045 1.1052 1.0968 1.1017 1.0972 1.1019 1.1022 1.111 1.0973 1.101 1.0965 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 9 9 13 18 18 24 7 7 7 10 10 12 9 9 9 11 11 28 10 10 10 14 14 30 1 1 3 4 4 7 2 2 5 13 13 16 15 15 19 15 15 20 8 8 19 16 16 18 17 17 18 1 1 1 23 23 37 2 2 2 25 25 39 21 21 21 41 41 42 8 8 8 44 44 45 22 22 22 47 47 48 6 6 8 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 21 22 13 32 32 24 26 26 10 12 27 12 27 27 11 28 29 28 29 29 14 30 31 30 31 31 3 9 9 7 15 15 5 11 11 16 17 17 19 33 33 20 34 34 19 20 20 18 35 35 18 36 36 23 37 38 37 38 38 25 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 8 50 50 118.0569 118.219 120.6167 116.6889 122.6509 119.4256 123.1479 117.4237 112.8835 109.7891 108.4887 110.1611 108.3373 106.9827 113.7329 108.6346 109.1398 109.8662 109.9351 105.1713 111.0332 110.7837 111.1037 108.5345 110.2231 104.9691 122.6461 110.0728 127.2799 120.3789 124.6228 114.9906 122.2703 108.2177 129.4969 122.1789 118.2037 119.5714 120.5755 120.1328 119.2867 120.4935 119.4808 120.0252 120.7282 120.0499 119.2218 120.0412 118.963 120.9934 120.0819 118.9696 120.9475 109.7265 100.838 108.372 113.5109 112.6887 110.9512 109.9188 108.4617 100.7751 112.6337 113.335 110.9823 112.0736 111.2252 111.4077 107.121 107.6502 107.1077 111.0392 111.1053 109.7016 109.7504 107.608 107.5088 111.6786 111.1442 111.4853 107.1717 107.7819 107.3541 119.8982 124.8121 115.2897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 12 12 12 22 22 14 14 14 13 13 13 32 32 32 9 9 32 32 24 24 26 26 18 18 18 26 26 26 18 18 24 24 7 7 7 12 12 12 27 27 27 7 7 10 10 27 27 9 9 9 28 28 28 29 29 29 10 10 30 30 31 31 4 4 7 7 13 13 17 17 13 13 16 16 15 15 33 33 15 15 34 34 8 8 20 20 8 8 19 19 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 21 21 21 14 14 22 22 22 9 9 9 9 9 9 13 13 13 13 18 18 18 18 24 24 24 24 24 24 26 26 26 26 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 3 9 23 37 38 5 11 25 39 40 10 12 27 10 12 27 4 15 4 15 19 20 19 20 44 45 46 44 45 46 6 50 6 50 11 28 29 11 28 29 11 28 29 1 3 1 3 1 3 14 30 31 14 30 31 14 30 31 2 5 2 5 2 5 16 17 16 17 19 33 19 33 20 34 20 34 18 35 18 35 18 36 18 36 16 35 16 35 17 36 17 36 41 42 43 41 42 43 41 42 43 47 48 49 47 48 49 47 48 49 -0.5012 179.1343 -78.2965 161.6943 45.1301 -1.1363 -179.849 -76.831 46.7084 163.3122 -109.3528 127.3179 10.7269 72.9835 -50.3458 -166.9369 -1.0513 179.9121 176.4695 -2.5671 3.5116 -176.5303 -175.8654 4.0928 59.3027 -63.1469 178.1188 -121.285 116.2654 -2.4689 -179.8407 0.1089 0.7707 -179.2797 -55.9556 66.7288 -179.1055 67.1673 -170.1483 -55.9827 -176.1221 -53.4377 60.7279 44.4698 -135.916 -80.4441 99.1701 162.0036 -18.3822 -162.4861 -41.808 74.4631 75.5087 -163.8132 -47.5421 -39.7718 80.9063 -162.8226 -152.7933 28.6172 85.2089 -93.3806 -29.237 152.1735 132.4585 -45.0619 -48.5515 133.9281 -178.6156 0.5701 -1.1281 178.0576 179.06 -0.6769 1.473 -178.2639 0.1761 179.6201 -179.0164 0.4275 -0.8613 179.4936 178.8742 -0.7709 -179.6022 0.9653 0.4393 -178.9932 179.9439 -0.4181 -0.0973 179.5407 -53.2336 66.6534 -173.9253 58.7186 178.6056 -61.9731 -174.0863 -54.1993 65.222 -51.1336 68.4954 -171.774 -172.1988 -52.5698 67.1608 60.7601 -179.6109 -59.8804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 300 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= 20910 NPrTT= 106648 LenC2= 16049 LenP2D= 48142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.44D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00152 0.00215 0.00261 0.00328 0.00392 0.00418 0.00560 0.00575 0.00579 0.00733 0.00958 0.00994 0.01066 0.01477 0.01700 0.01725 0.01844 0.01938 0.02035 0.02064 0.02086 0.02113 0.02124 0.02130 0.02177 0.02381 0.03555 0.03632 0.03940 0.04362 0.04470 0.04710 0.04842 0.04939 0.05139 0.05209 0.05415 0.05498 0.05599 0.05650 0.05754 0.05821 0.05862 0.06261 0.06920 0.07172 0.07677 0.08289 0.08842 0.11510 0.11577 0.12175 0.13080 0.13757 0.13800 0.14846 0.15190 0.15379 0.15707 0.15750 0.15836 0.15879 0.15932 0.15990 0.16009 0.16021 0.16051 0.16072 0.16089 0.16152 0.18427 0.19119 0.20790 0.21117 0.21228 0.22005 0.22185 0.22595 0.22969 0.23052 0.23695 0.23771 0.24267 0.24775 0.24816 0.25066 0.25358 0.25465 0.25772 0.26709 0.27110 0.27817 0.28724 0.29777 0.30705 0.31011 0.31232 0.31587 0.32251 0.32333 0.32463 0.32550 0.32604 0.33108 0.33135 0.33167 0.33219 0.33324 0.33416 0.33438 0.33477 0.33485 0.33788 0.33936 0.34009 0.34035 0.34122 0.34265 0.34492 0.34740 0.34795 0.35071 0.35398 0.36090 0.36428 0.39579 0.40047 0.40977 0.41498 0.43023 0.43948 0.44452 0.45167 0.45880 0.46423 0.47519 0.48869 0.50258 0.52296 0.82590 0.96606 0.98873 1.02076 RFO step: Lambda=-9.00134512D-09. 1 2 0.00117932 0.00000075 0.00000044 0.00000004 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 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 2.64755 2.83484 2.64525 2.82956 2.36041 2.40848 2.36563 2.38086 2.77728 2.61910 1.92984 2.70140 2.79409 2.64807 2.94835 2.88937 2.09409 2.90843 2.08403 2.08723 2.87307 2.08998 2.09503 2.84230 2.68013 2.67990 2.66048 2.07211 2.65407 2.06885 2.68554 2.69250 2.06701 2.06748 2.89176 2.08162 2.08568 2.89354 2.08667 2.08200 2.08578 2.08392 2.08938 2.08372 2.08968 2.08085 2.08588 2.08407 2.08990 2.09375 2.03651 2.03252 2.09920 2.03949 2.12748 2.09862 2.12632 2.05676 1.97257 1.94665 1.88849 1.91951 1.85540 1.87614 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0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00002 0.00003 -0.00007 0.00003 0.00002 -0.00004 0.00002 0.00000 0.00007 0.00002 0.00000 -0.00011 -0.00002 0.00001 -0.00005 0.00006 -0.00002 0.00001 -0.00002 -0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00004 0.00004 0.00000 0.00004 0.00003 -0.00007 -0.00005 0.00004 0.00001 -0.00007 0.00006 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00007 -0.00005 -0.00003 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00004 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00010 0.00017 -0.00053 -0.00054 -0.00055 -0.00008 -0.00010 0.00015 0.00011 0.00009 0.00046 0.00043 0.00052 0.00059 0.00055 0.00065 -0.00004 0.00006 -0.00017 -0.00006 -0.00032 -0.00035 -0.00039 -0.00042 0.00033 0.00034 0.00033 0.00040 0.00041 0.00040 0.00010 0.00009 0.00002 0.00002 0.00018 0.00026 0.00025 0.00020 0.00028 0.00028 0.00009 0.00016 0.00016 -0.00069 -0.00062 -0.00073 -0.00065 -0.00068 -0.00060 0.00032 0.00024 0.00028 0.00027 0.00019 0.00023 0.00023 0.00014 0.00019 0.00103 0.00101 0.00109 0.00107 0.00109 0.00107 -0.00059 -0.00056 -0.00069 -0.00067 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00008 0.00001 0.00011 0.00000 -0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00010 -0.00009 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00002 0.00000 0.00002 -0.00032 -0.00028 -0.00031 -0.00028 -0.00023 -0.00027 -0.00029 -0.00025 -0.00028 2.64756 2.83480 2.64524 2.82957 2.36041 2.40848 2.36563 2.38086 2.77730 2.61909 1.92985 2.70142 2.79408 2.64807 2.94827 2.88941 2.09413 2.90841 2.08401 2.08725 2.87308 2.08997 2.09504 2.84229 2.68011 2.67988 2.66048 2.07211 2.65407 2.06885 2.68556 2.69252 2.06699 2.06748 2.89178 2.08162 2.08569 2.89357 2.08668 2.08199 2.08578 2.08391 2.08938 2.08372 2.08968 2.08086 2.08587 2.08407 2.08990 2.09374 2.03651 2.03246 2.09922 2.03951 2.12741 2.09865 2.12633 2.05672 1.97258 1.94665 1.88856 1.91953 1.85540 1.87603 1.97072 1.87947 1.88615 1.92245 1.92804 1.87370 1.96013 1.96055 1.91906 1.88806 1.87540 1.85575 2.15478 1.95960 2.16849 2.11559 2.12529 2.04229 2.15363 1.92167 2.20787 2.16897 2.04932 2.06487 2.11105 2.11154 2.05993 2.11648 2.05662 2.10997 2.09647 2.11509 2.07155 2.10317 2.08325 2.09653 2.09891 2.07936 2.10416 1.93194 1.80713 1.88622 1.96137 1.94606 1.92504 1.93313 1.89338 1.80759 1.94257 1.95715 1.92472 1.93943 1.93554 1.91114 1.90389 1.88709 1.88532 1.92270 1.94683 1.87407 1.90985 1.91999 1.88983 1.93653 1.93369 1.91477 1.90247 1.88837 1.88675 2.16592 2.14160 1.97530 -0.00236 3.11309 -1.49639 2.68130 0.63936 -0.03822 3.09711 -1.49080 0.64608 2.69103 -1.39053 2.71923 0.65927 1.94463 -0.22879 -2.28875 0.00845 -3.13027 2.94651 -0.19222 0.44707 -2.68112 -2.63472 0.52027 0.82409 -1.30048 2.91479 -2.37496 1.78365 -0.28426 -3.11068 0.05940 0.08934 -3.02377 -1.05582 1.07039 3.08940 1.13231 -3.02467 -1.00566 -3.12500 -0.99879 1.02022 0.16437 -3.00361 -2.03849 1.07671 2.23184 -0.93614 3.03171 -1.11845 0.94442 0.92990 3.06293 -1.15739 -1.13711 0.99592 3.05879 2.88524 -0.26286 0.71160 -2.43650 -1.28537 1.84971 2.90824 -0.22634 -0.23623 2.91236 -3.12922 -0.02770 0.00531 3.10683 -3.13749 -0.01231 0.01067 3.13586 -0.00454 3.11423 -3.10721 0.01156 -0.02736 3.07273 3.13114 -0.05196 -3.14035 0.02425 -0.01182 -3.13041 -3.12726 0.05643 0.02754 -3.07195 -0.96787 1.15294 -3.05136 1.04320 -3.11918 -1.04029 -3.06829 -0.94748 1.13140 -0.97597 1.13980 -3.06158 -3.08392 -0.96815 1.11366 1.03383 -3.13359 -1.05177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.005167 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.524863e-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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 12 21 14 22 12 13 14 26 9 13 32 18 24 26 10 12 27 11 28 29 14 30 31 15 16 17 19 33 20 34 19 20 35 36 23 37 38 25 39 40 41 42 43 44 45 46 47 48 49 50 1.401 1.5001 1.3998 1.4973 1.2491 1.2745 1.2518 1.2599 1.4697 1.386 1.0212 1.4295 1.4786 1.4013 1.5602 1.529 1.1081 1.5391 1.1028 1.1045 1.5204 1.106 1.1086 1.5041 1.4183 1.4181 1.4079 1.0965 1.4045 1.0948 1.4211 1.4248 1.0938 1.0941 1.5303 1.1015 1.1037 1.5312 1.1042 1.1017 1.1037 1.1028 1.1057 1.1027 1.1058 1.1011 1.1038 1.1028 1.1059 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 9 9 13 18 18 24 7 7 7 10 10 12 9 9 9 11 11 28 10 10 10 14 14 30 1 1 3 4 4 7 2 2 5 13 13 16 15 15 19 15 15 20 8 8 19 16 16 18 17 17 18 1 1 1 23 23 37 2 2 2 25 25 39 21 21 21 41 41 42 8 8 8 44 44 45 22 22 22 47 47 48 6 6 8 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 21 22 13 32 32 24 26 26 10 12 27 12 27 27 11 28 29 28 29 29 14 30 31 30 31 31 3 9 9 7 15 15 5 11 11 16 17 17 19 33 33 20 34 34 19 20 20 18 35 35 18 36 36 23 37 38 37 38 38 25 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 8 50 50 116.6833 116.455 120.2752 116.8539 121.8957 120.2422 121.8289 117.8437 113.0197 111.535 108.2026 109.9799 106.3063 107.495 112.9151 107.6848 108.0714 110.1447 110.4696 107.3542 112.3082 112.332 109.9511 108.1806 107.4519 106.3259 123.462 112.2746 124.245 121.2122 121.769 117.0186 123.3965 110.1012 126.5012 124.2768 117.414 118.3081 120.9547 120.9842 118.0228 121.2653 117.8343 120.8935 120.1174 121.1854 118.6928 120.5021 119.3632 120.1219 120.2579 119.1406 120.5583 110.6926 103.5395 108.0726 112.3786 111.5016 110.2969 110.7565 108.4854 103.5688 111.3035 112.1339 110.2776 111.1214 110.8981 109.4995 109.0861 108.1222 108.0201 110.1616 111.5465 107.3761 109.427 110.0076 108.2783 110.9529 110.7941 109.7094 109.0016 108.1968 108.1026 124.0984 122.7054 113.1752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 12 12 12 22 22 14 14 14 13 13 13 32 32 32 9 9 32 32 24 24 26 26 18 18 18 26 26 26 18 18 24 24 7 7 7 12 12 12 27 27 27 7 7 10 10 27 27 9 9 9 28 28 28 29 29 29 10 10 30 30 31 31 4 4 7 7 13 13 17 17 13 13 16 16 15 15 33 33 15 15 34 34 8 8 20 20 8 8 19 19 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 12 12 21 21 21 14 14 22 22 22 9 9 9 9 9 9 13 13 13 13 18 18 18 18 24 24 24 24 24 24 26 26 26 26 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 3 9 23 37 38 5 11 25 39 40 10 12 27 10 12 27 4 15 4 15 19 20 19 20 44 45 46 44 45 46 6 50 6 50 11 28 29 11 28 29 11 28 29 1 3 1 3 1 3 14 30 31 14 30 31 14 30 31 2 5 2 5 2 5 16 17 16 17 19 33 19 33 20 34 20 34 18 35 18 35 18 36 18 36 16 35 16 35 17 36 17 36 41 42 43 41 42 43 41 42 43 47 48 49 47 48 49 47 48 -0.1408 178.3568 -85.7065 153.6582 36.6642 -2.1851 177.4568 -85.4253 37.0113 154.1793 -79.6984 155.7758 37.7435 111.3855 -13.1402 -131.1725 0.4869 -179.3549 168.8319 -11.0098 25.6336 -153.597 -150.9359 29.8335 47.1979 -74.5318 166.9866 -136.0982 102.1721 -16.3095 -178.2345 3.3979 5.1171 -173.2506 -60.5045 61.3141 176.9949 64.8648 -173.3166 -57.6358 -179.0543 -57.2357 58.4451 9.4574 -172.0588 -116.7555 61.7284 127.9139 -53.6023 173.6861 -64.0958 54.0951 53.2639 175.4819 -66.3271 -65.1644 57.0537 175.2446 165.2534 -15.1185 40.7095 -139.6624 -73.7086 105.9195 166.6637 -12.9363 -13.4955 166.9045 -179.2917 -1.5875 0.305 178.0092 -179.7646 -0.71 0.6108 179.6654 -0.2601 178.4341 -178.0305 0.6637 -1.5674 176.0537 179.4068 -2.972 -179.9272 1.3885 -0.6775 -179.3618 -179.1804 3.2325 1.5783 -176.0088 -55.4554 66.0593 -174.8306 59.7689 -178.7163 -59.6063 -175.8013 -54.2866 64.8235 -55.9006 65.3214 -175.3976 -176.6798 -55.4578 63.8232 59.251 -179.527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2023999999997 AuxInfo=1/0/N:25,23,24,22,21,16,17,19,20,10,11,26,15,18,9,14,13,12,7,8,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:50OOO1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s3s9;s4s7;s2s5s11;s13;s15;s15;s8;s16s18;s17s18;s1;s2;s21;s8;s22;s6s8;s9;s10;s10;s11;s11;s7;s16;s17;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.982379 0.000000 2.265195 6.232560 0.000000 4.703716 6.907812 4.586218 0.000000 4.847901 2.264635 5.245980 6.636194 0.000000 10.366740 12.128330 11.578430 8.399900 13.264316 0.000000 2.705569 5.190547 3.518826 2.277265 5.254730 8.621860 0.000000 8.305659 9.858665 9.604298 6.469596 10.986950 2.284558 6.476644 0.000000 2.388511 4.892108 2.458944 2.778653 4.354236 10.069208 1.473041 7.940225 0.000000 3.095997 3.636993 3.355626 3.767120 2.919396 10.924746 2.510559 8.704598 1.539341 0.000000 3.000570 2.334342 4.100697 4.815361 2.455070 10.905090 3.018759 8.640750 2.569299 1.528842 0.000000 1.376609 5.336775 1.203547 3.959803 4.692282 10.710670 2.461784 8.655735 1.535801 2.521487 3.110484 0.000000 4.011456 6.277032 4.469820 1.218907 6.345051 7.784589 1.403524 5.724903 2.499120 3.517059 4.222640 3.604973 0.000000 4.223003 1.376667 5.089218 6.091797 1.207558 12.198296 4.486862 9.918312 3.866621 2.499413 1.503308 4.298729 5.616630 0.000000 4.826484 6.900983 5.688341 2.402213 7.380729 6.322899 2.440885 4.235603 3.821364 4.728586 5.097374 4.758581 1.490230 6.497146 0.000000 5.167948 6.402304 6.450895 3.549013 7.296088 5.994176 3.005278 3.734905 4.431000 5.000113 4.984274 5.377424 2.531140 6.278294 1.400839 0.000000 5.764606 8.293582 6.415075 2.980851 8.705297 5.513442 3.588581 3.729548 4.870289 5.957696 6.431136 5.645403 2.483918 7.856589 1.404045 2.423838 0.000000 7.047293 8.745846 8.256092 5.072414 9.716911 3.592424 5.085153 1.422898 6.540295 7.335407 7.367904 7.306499 4.302174 8.687173 2.812747 2.430457 2.431081 0.000000 6.303634 7.428781 7.703291 4.743442 8.540144 4.748963 4.344552 2.465101 5.794094 6.367111 6.229015 6.642654 3.805132 7.470368 2.426213 1.392641 2.802334 1.413202 0.000000 6.799607 9.117450 7.668835 4.331473 9.777172 4.123049 4.766371 2.458398 6.135932 7.146530 7.442335 6.858640 3.772007 8.844483 2.426479 2.801400 1.390879 1.415099 2.439721 0.000000 1.466142 5.834615 2.729919 6.018519 5.672441 11.155631 4.112260 9.207676 3.769947 4.413590 4.176419 2.437876 5.345535 5.160049 6.048661 6.375220 6.840028 8.039935 7.382546 7.784350 0.000000 6.313937 1.463661 7.434729 8.251727 2.726844 13.397492 6.628932 11.140820 6.240391 4.882706 3.718974 6.639998 7.684283 2.437837 8.310694 7.758385 9.710068 10.077519 8.727072 10.509214 7.033952 0.000000 2.436398 5.537215 3.164671 6.998076 5.110578 12.547986 5.092461 10.537041 4.424251 4.636803 4.267957 3.112732 6.417293 4.834895 7.256625 7.504932 8.164410 9.352283 8.573782 9.154967 1.512955 6.513942 0.000000 8.846737 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8.549162 2.167519 1.111411 2.174266 3.471929 3.436794 2.882825 4.614120 4.847179 5.853893 7.186948 6.204760 7.023538 5.471705 5.029937 5.746370 9.043842 5.076858 9.645125 2.448501 0.000000 3.497295 3.943799 3.195291 4.480300 2.545607 11.985069 3.457011 9.782499 2.176976 1.115286 2.178060 2.723062 4.425812 2.608172 5.734203 6.094901 6.894180 8.401041 7.468611 8.136073 4.601316 4.983661 4.528048 10.312077 5.309609 10.846135 2.507231 1.768583 0.000000 2.183805 2.801116 3.669486 5.197148 3.002201 10.938750 3.127066 8.715638 2.713374 2.191964 1.119324 2.690261 4.488778 2.140699 5.291846 5.212386 6.549096 7.472948 6.395078 7.527884 3.172789 4.147450 3.258113 8.995071 5.095865 9.903988 3.792759 3.097707 2.677038 0.000000 3.442434 2.406109 4.840079 4.674160 3.274714 10.044067 2.864385 7.765129 2.961677 2.189600 1.110858 3.723639 3.915255 2.156032 4.515847 4.155394 5.900297 6.546863 5.322960 6.779870 4.680599 3.849547 5.001742 7.943557 4.433853 9.034861 3.930140 2.454390 3.095373 1.768964 0.000000 2.388951 4.883997 3.845040 3.198975 5.305384 8.385791 1.016854 6.211112 2.132924 2.911196 2.892385 2.690572 2.131632 4.386018 2.629095 2.809891 3.810067 4.893365 4.038164 4.789068 3.711958 6.347479 4.754924 6.755383 6.994481 7.290882 3.024785 3.358285 3.892256 2.767762 2.570155 0.000000 4.847628 5.372784 6.269480 3.798952 6.405084 6.894639 2.828382 4.611725 4.113960 4.373842 4.153387 5.121159 2.760915 5.347526 2.165742 1.091936 3.415826 3.416556 2.149312 3.893201 6.109704 6.700739 7.077306 4.888663 7.028429 5.894517 4.733311 4.203794 5.488795 4.475296 3.221057 2.521698 0.000000 5.914731 8.845500 6.189468 2.783391 9.000459 6.150243 3.842302 4.613710 4.906651 6.138506 6.822084 5.598074 2.671499 8.257226 2.163866 3.413463 1.094641 3.424860 3.896813 2.157883 6.936694 10.270325 8.264876 5.920394 10.579969 4.947420 4.708778 6.060836 6.960548 6.920804 6.444346 4.251396 4.317354 0.000000 6.810794 7.338306 8.395089 5.645569 8.701088 4.893545 5.030887 2.716088 6.437950 6.817827 6.465914 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5.653387 6.401170 6.280600 2.647426 7.252858 2.158591 3.418155 1.094787 3.451990 3.909796 2.179461 7.845743 9.369197 8.830453 5.915710 9.201704 5.040280 4.792512 5.061338 6.503009 7.200161 5.853321 4.526193 4.337259 0.000000 6.181307 8.143320 8.240708 5.842682 8.508078 4.898593 5.005238 2.703118 6.447472 7.140034 6.853845 6.999785 4.745901 7.823117 3.443078 2.165341 3.908783 2.185451 1.093812 3.444767 7.104416 9.255888 7.700985 2.623580 8.904562 4.017861 7.031143 7.119300 8.210026 7.201732 5.815997 4.469134 2.459443 5.003264 0.000000 8.046772 9.945937 9.362294 4.879093 9.224366 3.861200 5.853790 2.736390 7.117204 7.804010 8.257128 8.229556 4.656973 9.082978 3.440932 3.912773 2.160095 2.193656 3.446490 1.094063 9.329156 10.940939 10.297407 4.130927 10.526688 2.728977 7.075464 7.275391 8.757413 8.997616 7.480908 6.033463 5.008991 2.499879 4.361173 0.000000 2.058530 7.088021 3.767762 6.592879 7.887441 11.236457 4.419171 8.897187 4.466408 5.539642 5.433478 3.288664 5.638571 6.859386 6.082212 5.657367 7.353305 7.816336 6.623183 8.119132 1.101546 8.556904 2.199683 8.832345 9.311343 10.220872 5.102387 6.443252 5.901118 4.797268 5.300059 3.655958 4.834995 7.874217 6.644350 9.105630 0.000000 2.120332 6.964477 2.458017 6.536786 7.487435 12.422171 4.592843 10.079002 4.061493 5.043916 5.224558 2.582616 5.864639 6.587573 6.694112 6.616452 7.929998 8.867944 7.773947 8.916201 1.103695 8.400319 2.190409 10.209753 9.373749 11.326637 4.493976 6.034714 5.073422 4.527250 5.454429 4.176511 5.879544 8.230627 7.981098 9.854028 1.809699 0.000000 7.463089 2.123625 7.030923 7.631000 2.448036 13.530671 7.011758 11.730286 6.455827 4.985800 4.048508 6.882538 7.571769 2.584069 8.450546 8.602591 9.440274 10.560063 9.680443 10.444284 8.217598 1.104218 7.518562 12.378288 2.189156 12.422932 7.123228 5.061085 4.948111 4.303629 4.576281 7.358878 8.041207 9.553278 9.964559 11.287819 9.051224 8.694305 0.000000 7.420632 2.056685 7.335660 8.461204 3.759758 13.686468 7.397050 11.835345 6.985684 5.720596 4.428059 7.140500 8.137756 3.285682 8.855244 8.719745 9.978528 10.748558 9.708547 10.867173 7.946087 1.101748 6.990221 12.280253 2.197644 12.638107 7.837843 6.028758 5.805990 4.343625 4.759492 7.500423 7.993569 10.273647 9.797063 11.797243 8.692332 8.549095 1.810082 0.000000 2.726334 5.178758 4.020849 7.071287 6.574694 11.877986 4.796918 9.571734 4.669990 5.038424 4.278730 3.632340 6.131551 5.383636 6.664422 6.119665 8.074852 8.479333 7.138318 8.877371 2.185675 6.534909 1.103746 9.542181 7.366626 10.848149 5.630439 6.022213 5.371631 3.364377 4.220347 4.128435 5.079794 8.640948 7.037878 9.947361 2.559623 3.108708 7.152503 6.467579 0.000000 2.806780 5.106673 2.881119 7.073407 6.185275 13.032141 5.009541 10.705139 4.346517 4.571367 4.105862 3.062010 6.390287 5.131659 7.269368 7.052205 8.643423 9.487840 8.247241 9.646653 2.182117 6.423405 1.102760 10.847030 7.536083 11.925590 5.138737 5.663389 4.531191 3.072761 4.497924 4.638712 6.119494 9.009636 8.336801 10.670758 3.112349 2.510187 6.791559 6.364749 1.797313 0.000000 3.445432 6.560302 4.161929 8.168535 7.834280 13.251633 5.951449 10.918642 5.584372 6.102606 5.613782 4.214016 7.318995 6.714507 7.956046 7.507110 9.328074 9.828604 8.528181 10.170643 2.166485 7.863140 1.105651 10.829787 8.868419 12.230703 6.351446 7.165925 6.186184 4.620755 5.763484 5.330496 6.526736 9.819472 8.445214 11.207778 2.534944 2.556930 8.359309 7.698862 1.788824 1.786871 0.000000 8.011780 10.692320 10.079598 7.430258 10.918541 3.697329 6.936492 2.127412 8.381151 9.306898 9.238429 8.874757 6.484734 10.291807 5.065593 4.174952 4.950258 2.740190 2.915304 3.948296 8.792134 11.827121 9.613123 1.102655 11.459962 3.281865 8.753913 9.244647 10.337341 9.568582 8.256201 6.428372 4.721572 5.924495 2.585793 4.372634 8.128836 9.541419 12.505929 12.378633 9.070550 10.365619 10.231325 0.000000 8.456306 10.181778 10.543012 7.787041 10.552149 3.404919 7.262438 2.147076 8.721301 9.386001 9.081677 9.303916 6.825160 9.933143 5.384737 4.335918 5.359157 2.947849 2.965531 4.337249 9.291586 11.162080 9.873023 1.105813 10.604509 3.094836 9.236027 9.268312 10.469144 9.460801 8.015247 6.770554 4.776095 6.391498 2.319951 4.825689 8.720395 10.164861 11.912692 11.690836 9.165479 10.568918 10.533624 1.802716 0.000000 9.616497 11.706283 11.630861 8.485686 11.855410 2.312009 8.292449 2.090724 9.759105 10.538935 10.431174 10.403090 7.667453 11.327438 6.173314 5.401118 5.778522 3.397978 4.012245 4.512318 10.473960 12.705097 11.224623 1.101141 12.141884 2.490221 10.112336 10.340769 11.603754 10.865745 9.404818 7.888598 6.052296 6.676098 3.713435 4.619574 9.856386 11.250440 13.390537 13.296856 10.612994 11.934291 11.877098 1.805329 1.788611 0.000000 7.668318 2.727531 8.170224 7.849842 4.033887 11.716200 7.006922 10.089518 7.082639 5.954807 4.626726 7.593540 7.433737 3.629786 7.776488 7.509962 8.742207 9.166305 8.242671 9.396372 8.465712 2.184426 7.759555 10.553211 1.103798 10.756967 7.970750 5.962720 6.456262 4.939266 4.396524 7.077561 6.933152 9.152052 8.275143 10.275203 8.994037 9.259630 3.107028 2.551229 7.000785 7.424530 8.588029 10.833514 9.892713 11.492417 0.000000 7.748329 2.799461 7.927054 7.005987 2.887458 11.597463 6.653087 10.030345 6.606334 5.295808 4.306648 7.388692 6.869766 3.046503 7.376388 7.436267 8.188110 9.009752 8.272698 8.970244 8.752633 2.181700 8.262135 10.728487 1.102842 10.568240 7.314547 5.031722 5.730035 4.935120 4.249436 6.979896 7.046962 8.399884 8.533114 9.752362 9.375906 9.423208 2.513757 3.110348 7.663174 7.812308 9.204175 11.039034 10.213490 11.661839 1.796478 0.000000 8.905416 3.446573 9.011212 8.723022 4.157165 13.054809 8.172852 11.524379 8.032089 6.688933 5.547810 8.602750 8.531597 4.205248 9.032332 8.962237 9.904004 10.570065 9.752378 10.640925 9.713623 2.170213 8.975241 12.106712 1.105926 12.083176 8.796283 6.584038 6.974787 5.913540 5.591899 8.400423 8.462038 10.161336 9.884375 11.446073 10.362872 10.392136 2.551846 2.539671 8.340539 8.466566 9.796773 12.425357 11.490065 13.027586 1.789932 1.788093 0.000000 9.445103 10.685307 10.963404 6.591969 10.181411 2.079281 7.329372 2.100771 8.678164 9.188215 9.357272 9.770017 6.240531 10.015090 4.878195 4.875641 3.877100 2.599476 3.924330 2.586459 10.679111 11.529483 11.477551 3.432478 10.863355 1.107963 8.812886 8.643737 10.215544 10.103553 8.445698 7.377721 5.876164 4.398801 4.457274 2.134611 10.387595 11.346964 11.987713 12.349858 10.954892 11.904295 12.364507 4.164636 3.985995 3.586916 10.478025 10.114604 11.689795 0.000000 0.2278309 0.0810174 0.0703626 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= 289 289 289 289 289 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 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= 20910 NPrTT= 106648 LenC2= 16094 LenP2D= 48080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.62D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 289 290 290 290 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1258.99969219827 -1258.72597663671 0.273715561565 -1259.36115748478 -0.635180848076 -1259.44467476963 -0.083517284847 -1259.58787454056 -0.143199770930 -1259.59735374004 -0.009479199485 -1259.59890892379 -0.001555183743 -1259.59916756964 -0.000258645849 -1259.59919086816 -0.000023298522 -1259.59950625277 -0.000315384607 -1259.59951002024 -0.000003767470 -1259.59950793138 0.000002088851 -1259.59951100248 -0.000003071096 -1259.59951112551 -0.000000123031 -1259.59951113207 -0.000000006560 -1259.59951113215 -0.000000000077 -1259.59951113224 -0.000000000090 -1259.59951113224 0.000000000004 -1259.59951113 18 1.254871892714e+03 -7.474001573754e+03 2.694002252552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. 5.47021785e-01 -6.89543191e-01 2.34855001e+00 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 8 8 7 7 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 1 1 -0.011954793 -0.015474025 0.008689489 -0.017965863 -0.003387994 0.010842411 0.031343939 0.055230998 -0.032171249 0.003963656 0.009754810 -0.071810535 0.058090019 0.015474712 -0.036003106 -0.066668042 -0.011905150 0.018608435 0.002985377 -0.003450125 -0.005797422 -0.002217579 0.000095753 -0.000002836 -0.003201655 0.008689098 -0.017066322 0.008512042 -0.001302966 -0.010698667 -0.008572285 0.005927795 0.003118487 -0.026384605 -0.047432182 0.008654364 0.006105529 -0.005221341 0.065049313 -0.050067235 -0.009459708 0.028645475 0.007291776 0.003186582 -0.003721579 0.008633047 -0.000032512 0.003434645 -0.001542168 0.005281984 -0.007633878 -0.010961163 -0.001707879 0.003100900 -0.006066283 -0.004825991 0.004768886 -0.003214733 0.002868831 -0.002806645 -0.007817302 0.002804221 0.007245867 0.000598696 -0.000489755 0.010543370 0.011591235 0.003651314 -0.000962038 -0.008229733 0.000581006 0.000288655 0.004704719 -0.005318771 -0.008851162 0.060023482 0.001260735 -0.006301825 -0.002798181 -0.004710306 0.019930340 -0.001177598 0.002789607 0.002046700 -0.004148893 -0.000462950 0.002961914 0.002750758 -0.005958584 -0.005423263 0.005963883 0.000259532 -0.000455896 -0.004285473 0.001269115 0.003093597 0.002409556 -0.001447557 0.000611804 0.000795627 -0.000202350 -0.000219859 -0.001176804 -0.002357378 0.001965236 0.001155100 0.002317906 -0.001274720 0.003182116 0.006615361 0.001851352 0.001124047 0.001042754 0.002094631 0.002264304 -0.002471716 0.000676954 0.007024714 -0.002796741 -0.000676720 -0.001115387 -0.004784091 0.003285577 -0.000849175 0.001246486 -0.001538564 -0.000399020 0.003849653 0.004024527 0.002740991 0.001064188 0.000094230 0.002213439 -0.000763165 -0.001103355 0.005385386 0.004215371 -0.005386375 -0.004769489 -0.002015272 0.002034811 0.001264327 0.001817231 -0.000273709 0.003990998 -0.003279280 0.003251859 -0.000525306 -0.000037256 -0.000734106 0.071810535 0.015975781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1259.63029483913 -1259.63043286851 -0.000138029384 -1259.63042924632 0.000003622195 -1259.63048028161 -0.000051035287 -1259.63048256966 -0.000002288059 -1259.63048084387 0.000001725793 -1259.63048509484 -0.000004250966 -1259.63048516148 -0.000000066643 -1259.63048516328 -0.000000001794 -1259.63048516363 -0.000000000354 -1259.63048516372 -0.000000000093 -1259.63048516 11 1.253684600408e+03 -7.432087291150e+03 2.673787774173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 V -18.828435 -18.804620 -18.779002 -18.761557 -18.755869 -18.737153 -14.064200 -14.034395 -10.047891 -10.030013 -10.008731 -10.007957 -9.977131 -9.975821 -9.968548 -9.957501 -9.942204 -9.935663 -9.933274 -9.931188 -9.928558 -9.924339 -9.919463 -9.910190 -9.909344 -9.895919 -1.026781 -1.005796 -0.965525 -0.952108 -0.949956 -0.929751 -0.887938 -0.856737 -0.796602 -0.744066 -0.722078 -0.712237 -0.703610 -0.700980 -0.674516 -0.664581 -0.618645 -0.611250 -0.592713 -0.573137 -0.561989 -0.544151 -0.530052 -0.523436 -0.510978 -0.501260 -0.494173 -0.468725 -0.464063 -0.444756 -0.442305 -0.434908 -0.432385 -0.431131 -0.421002 -0.415014 -0.411028 -0.409609 -0.403358 -0.399313 -0.391545 -0.388180 -0.380949 -0.376668 -0.372079 -0.369834 -0.365186 -0.357284 -0.355497 -0.353357 -0.349706 -0.346066 -0.342962 -0.338429 -0.331253 -0.323779 -0.321934 -0.317627 -0.315739 -0.307240 -0.294180 -0.278326 -0.272417 -0.256667 -0.251830 -0.249637 -0.229388 -0.224421 -0.221513 -0.213920 -0.209123 -0.086904 -0.065125 -0.060939 -0.046719 -0.043336 0.006837 0.020799 0.049875 0.056794 0.064057 0.071943 0.081402 0.086190 0.090408 0.090980 0.094934 0.100289 0.101646 0.105862 0.107997 0.117577 0.125019 0.128219 0.134287 0.136447 0.141663 0.147306 0.152086 0.156911 0.158419 0.159468 0.162785 0.165268 0.166392 0.168924 0.172289 0.175969 0.183190 0.184228 0.189617 0.190032 0.194559 0.196476 0.202316 0.205103 0.206320 0.217239 0.223759 0.238825 0.240870 0.243302 0.246153 0.253372 0.254236 0.259248 0.263378 0.270041 0.272367 0.275428 0.279995 0.284583 0.291695 0.295693 0.300282 0.302436 0.308450 0.312825 0.316275 0.320994 0.322621 0.336048 0.341151 0.342643 0.353285 0.358440 0.360629 0.365796 0.371172 0.373884 0.376781 0.385480 0.389531 0.393566 0.397119 0.404198 0.410583 0.413967 0.425982 0.426116 0.429238 0.447823 0.451565 0.457749 0.459302 0.473840 0.477790 0.487527 0.491144 0.497386 0.503992 0.507371 0.524035 0.529892 0.535227 0.559696 0.566708 0.586115 0.605229 0.608932 0.617733 0.632498 0.640311 0.647533 0.661802 0.689426 0.701842 0.704335 0.722881 0.728538 0.739952 0.751449 0.755966 0.772865 0.784895 0.791500 0.796880 0.809330 0.812844 0.818917 0.826114 0.849155 0.862697 0.866484 0.871741 0.877683 0.888510 0.894072 0.903693 0.908513 0.917897 0.923284 0.932408 0.956366 0.963246 0.971877 0.990459 0.992883 1.011933 1.022225 1.031688 1.045307 1.046243 1.054906 1.062885 1.069738 1.074360 1.083283 1.090160 1.094145 1.105834 1.113960 1.125107 1.134282 1.149305 1.158997 1.189076 1.211143 1.216360 1.243049 1.254172 1.266709 1.280567 1.310671 1.337252 1.351954 1.430553 1.462604 1.468653 1.522786 1.622310 1.662840 1.686740 1.718776 1.725917 1.733575 22.269889 22.371976 22.412250 22.439930 22.468776 22.485951 22.497838 22.533126 22.555319 22.573883 22.594743 22.595574 22.610843 22.626072 22.653571 22.669968 22.710202 22.767071 31.497269 31.515403 41.494204 41.507970 41.518892 41.532445 41.545706 41.567583 29.115966 29.115849 29.116741 29.117022 29.117849 29.117605 22.045539 22.044641 15.956064 15.957364 15.956793 15.957186 15.957042 15.959759 15.957613 15.959707 15.957215 15.954335 15.953493 15.954207 15.954330 15.954122 15.955372 15.956781 15.956921 15.956915 2.479371 2.486065 2.465238 2.496484 2.732177 2.813793 2.093957 2.103760 1.565406 1.558776 1.545258 1.622560 1.595150 1.585227 1.560126 1.617375 1.574474 1.712543 1.582627 1.517985 1.575133 1.724786 1.497808 1.416062 1.374190 1.487133 1.668053 1.452775 1.283551 1.444759 1.315627 1.293978 1.241228 1.512170 1.421785 1.587124 1.820064 1.538513 1.441352 1.222192 1.505827 1.638721 1.374057 1.592666 1.347451 1.704548 1.431731 1.963025 1.281913 1.323509 1.588936 1.372067 1.589647 1.536098 1.411933 1.410591 1.519254 1.509069 1.677638 1.429044 1.932651 2.298847 1.586735 2.336787 1.304750 2.243850 2.390271 2.091224 2.288475 1.977831 2.150091 1.775925 2.297314 1.397421 2.203924 2.111093 1.980624 2.042756 2.015038 1.653038 1.403143 1.423891 1.148319 1.306480 1.530372 1.172171 1.461520 1.421451 1.190185 1.553302 1.125564 1.504318 1.807855 1.225077 1.383953 1.418776 1.465742 1.595400 1.447248 1.156636 1.245334 1.091911 1.499473 1.634442 1.316640 1.361456 1.473557 1.369076 1.355670 1.345703 1.493944 1.369620 1.379084 1.388525 1.803377 1.719749 1.413305 1.601833 1.465577 1.562001 1.682669 1.391832 1.764176 1.383529 1.503470 1.541465 1.686648 1.623329 1.486278 1.707814 1.600093 1.534363 1.720059 1.688020 1.653310 1.820641 1.641886 1.943717 1.532762 1.865477 1.746430 1.570391 2.263092 2.008025 1.808446 1.620076 1.563007 1.853489 1.789954 1.756302 2.054607 1.952543 1.943812 1.864735 2.293065 1.918753 2.090804 1.929600 2.119699 2.117957 2.236465 2.312647 2.097054 2.172917 2.197138 2.012176 2.174523 2.769277 2.432693 2.796854 2.364118 1.762112 2.814443 2.596178 2.129383 2.198974 2.168200 2.373117 3.329822 2.311165 2.285942 2.251076 2.337656 2.209301 2.140496 2.387031 2.557924 2.432341 2.564478 2.645843 2.527460 2.519467 2.473758 2.728828 2.567298 2.716065 2.709599 2.716359 2.739096 2.613923 2.704961 2.701991 2.733383 2.855559 2.853931 2.793886 2.772215 2.704346 2.723429 2.751492 2.817926 2.861019 2.864647 2.784008 2.867533 2.814235 2.862345 2.888815 2.821129 2.951473 2.951402 2.717580 2.842396 2.688062 2.696864 2.589920 2.550507 2.606119 2.795578 2.684060 2.931893 2.697013 2.766268 2.836180 2.688955 2.764206 2.853245 2.868007 2.668491 2.838811 2.752305 2.845959 2.834857 3.076893 3.132400 2.813430 2.963506 3.007831 4.070189 3.751373 5.075347 5.027088 5.098162 5.153924 5.291528 5.327478 57.410282 57.408297 57.396304 57.403814 57.405955 57.406326 57.410595 57.394851 57.406181 57.400794 57.402876 57.386761 57.380729 57.390432 57.391397 57.379571 57.399305 57.382543 80.072357 80.073316 105.847248 105.849694 105.846718 105.841421 105.840917 105.843678 1.253684600408D+03 PT32653.100S 2018-03-15T16:28:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 O O N N 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 H H -0.292927 -0.259496 -0.180461 -0.225368 -0.207678 -0.205683 -0.425950 -0.202580 -0.205415 -0.411536 -0.546523 0.231328 0.114990 0.239238 0.318746 -0.418777 -0.412647 0.497342 -0.355424 -0.367682 -0.258250 -0.261383 -0.680848 -0.669094 -0.685367 -0.061440 0.306383 0.242720 0.254487 0.276325 0.248167 0.341654 0.249412 0.264272 0.254081 0.221331 0.219045 0.235447 0.225166 0.218683 0.223723 0.263143 0.228661 0.240085 0.240136 0.284478 0.227487 0.259375 0.222971 0.185655 0.00000 -18.73715 -14.06420 -14.03440 -10.04789 -10.03001 -10.00873 -10.00796 -9.97713 -9.97582 -9.96855 -9.95750 -9.94220 -9.93566 -9.93327 -9.93119 -9.92856 -9.92434 -9.91946 -9.91019 -9.90934 -9.89592 -1.02678 -1.00580 -0.96552 -0.95211 -0.94996 -0.92975 -0.88794 -0.85674 -0.79660 -0.74407 -0.72208 -0.71224 -0.70361 -0.70098 -0.67452 -0.66458 -0.61864 -0.61125 -0.59271 -0.57314 -0.56199 -0.54415 -0.53005 -0.52344 -0.51098 -0.50126 -0.49417 -0.46872 -0.46406 -0.44476 -0.44230 -0.43491 -0.43239 -0.43113 -0.42100 -0.41501 -0.41103 -0.40961 -0.40336 -0.39931 -0.39154 -0.38818 -0.38095 -0.37667 -0.37208 -0.36983 -0.36519 -0.35728 -0.35550 -0.35336 -0.34971 -0.34607 -0.34296 -0.33843 -0.33125 -0.32378 -0.32193 -0.31763 -0.31574 -0.30724 -0.29418 -0.27833 -0.27242 -0.25667 -0.25183 -0.24964 -0.22939 -0.22442 -0.22151 -0.21392 -0.20912 -0.08690 -0.06512 -0.06094 -0.04672 -0.04334 0.00684 0.02080 0.04987 0.05679 0.06406 0.07194 0.08140 0.08619 0.09041 0.09098 0.09493 0.10029 0.10165 0.10586 0.10800 0.11758 0.12502 0.12822 0.13429 0.13645 0.14166 0.14731 0.15209 0.15691 0.15842 0.15947 0.16278 0.16527 0.16639 0.16892 0.17229 0.17597 0.18319 0.18423 0.18962 0.19003 0.19456 0.19648 0.20232 0.20510 0.20632 0.21724 0.22376 0.23883 0.24087 0.24330 0.24615 0.25337 0.25424 0.25925 0.26338 0.27004 0.27237 0.27543 0.28000 0.28458 0.29170 0.29569 0.30028 0.30244 0.30845 0.31282 0.31627 0.32099 0.32262 0.33605 0.34115 0.34264 0.35329 0.35844 0.36063 0.36580 0.37117 0.37388 0.37678 0.38548 0.38953 0.39357 0.39712 0.40420 0.41058 0.41397 0.42598 0.42612 0.42924 0.44782 0.45157 0.45775 0.45930 0.47384 0.47779 0.48753 0.49114 0.49739 0.50399 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0.27472 0.51340 0.29088 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 O O N N 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 H H -0.305608 -0.271305 -0.221635 -0.279129 -0.235195 -0.244592 -0.447033 -0.187308 -0.170102 -0.406708 -0.507518 0.205013 0.154332 0.252325 0.292668 -0.359553 -0.361644 0.474063 -0.364335 -0.389290 -0.255710 -0.262284 -0.659875 -0.650646 -0.663824 -0.078625 0.306349 0.281831 0.248338 0.250444 0.251310 0.351697 0.214113 0.280062 0.241462 0.244430 0.224773 0.242598 0.235551 0.222265 0.225128 0.251296 0.224615 0.241859 0.233525 0.281877 0.224744 0.251258 0.218274 0.195719 0.00000 5.93203186e-01 7.69954066e-01 2.83310012e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5078 1.9570 7.2010 7.6130 -183.5072 -151.2390 -150.8025 -21.6228 10.4535 4.7671 -21.6576 10.6105 11.0471 -21.6228 10.4535 4.7671 349.0011 47.6124 11.7255 83.2626 96.8944 63.2241 -43.3723 35.4314 42.8392 -8.0100 -17037.6521 -4106.1141 -1881.6953 -2265.5117 -215.9873 -945.1310 -29.9147 -289.3313 -76.4436 -3401.6832 -2424.4835 -924.9903 -98.7946 95.7393 -53.3861 0 -1259.6304852 7.581E-9 5.442E-6 -16.1019012,7.8886682,8.213233,-16.0760589,7.7719063,3.5442043 C01 [X(C18H24N2O6)] 0.5932032 0.7699541 2.8331001 @ 0.000011840 0.000006876 0.000006369 0.000006661 0.000002208 -0.000011861 -0.000004951 -0.000003283 0.000008055 0.000001868 -0.000000597 -0.000005703 0.000003107 -0.000002366 0.000007368 -0.000001894 0.000002083 0.000000396 -0.000008091 0.000001719 0.000001625 -0.000004998 -0.000003756 0.000002713 0.000005856 -0.000026217 -0.000004209 -0.000016807 -0.000005931 -0.000001017 0.000003533 0.000018599 0.000002480 -0.000000976 0.000010344 -0.000002149 0.000005349 -0.000006697 0.000015123 0.000004654 0.000001121 0.000008313 -0.000002286 0.000001886 0.000004207 0.000007400 -0.000001112 -0.000006595 -0.000005628 0.000006660 0.000001511 0.000000255 0.000000081 0.000002573 -0.000000109 0.000003068 -0.000001149 0.000003678 -0.000003259 -0.000001377 -0.000009718 -0.000008061 -0.000008740 -0.000003166 0.000006245 0.000007210 0.000008394 0.000000357 0.000002194 -0.000003075 -0.000005738 -0.000002942 -0.000010051 -0.000009593 0.000000658 0.000007570 0.000003432 -0.000000652 0.000003763 0.000012007 -0.000005244 0.000001886 0.000004856 -0.000000545 0.000005038 0.000006876 -0.000000176 0.000001342 -0.000006111 -0.000006049 -0.000009475 -0.000006992 0.000003486 -0.000004693 -0.000002446 0.000000330 0.000001965 0.000001366 -0.000000156 0.000001269 -0.000003907 -0.000000210 0.000003099 -0.000000335 -0.000003832 0.000000822 0.000001220 -0.000000946 0.000001467 0.000001532 0.000000221 0.000001548 0.000000687 -0.000002382 -0.000000365 0.000000286 -0.000004146 -0.000003421 0.000004533 -0.000003356 -0.000000116 -0.000000517 0.000000891 -0.000003210 0.000000151 0.000001172 -0.000002553 -0.000001069 0.000002928 -0.000001874 -0.000000591 0.000000663 0.000002112 0.000000639 -0.000001841 -0.000002419 -0.000000690 0.000000212 0.000005233 -0.000003713 -0.000000234 0.000000994 0.000003645 -0.000004002 0.000000939 -0.000000165 -0.000000576 -0.000001766 0.000000664 -0.000000611 340.2023999999997 AuxInfo=1/0/N:25,23,24,22,21,16,17,19,20,10,11,26,15,18,9,14,13,12,7,8,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:50OOO1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s3s9;s4s7;s2s5s11;s13;s15;s15;s8;s16s18;s17s18;s1;s2;s21;s8;s22;s6s8;s9;s10;s10;s11;s11;s7;s16;s17;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000271686 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H24N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:25,23,24,22,21,16,17,19,20,10,11,26,15,18,9,14,13,12,7,8,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:50OOO1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s3s9;s4s7;s2s5s11;s13;s15;s15;s8;s16s18;s17s18;s1;s2;s21;s8;s22;s6s8;s9;s10;s10;s11;s11;s7;s16;s17;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16474.inp" -scrdir="/scratch/" chk=000271686-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 000271686 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 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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| 0.000160 0.000041 0.116049 0.024440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.260229e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2244.9844736839 308 720 308 97 97 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 0 340.2023999999997 AuxInfo=1/0/N:25,23,24,22,21,16,17,19,20,10,11,26,15,18,9,14,13,12,7,8,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:50OOO1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s3s9;s4s7;s2s5s11;s13;s15;s15;s8;s16s18;s17s18;s1;s2;s21;s8;s22;s6s8;s9;s10;s10;s11;s11;s7;s16;s17;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.594632 0.000000 2.335141 5.630584 0.000000 4.782747 6.453472 5.128755 0.000000 6.005464 2.335731 5.547326 5.263802 0.000000 10.617793 12.101177 12.379115 8.407008 11.879477 0.000000 2.609719 5.349082 3.662175 2.318634 4.995476 8.805702 0.000000 8.279020 10.143715 10.100128 6.509718 10.032953 2.351702 6.583991 0.000000 2.434054 4.973364 2.459157 2.793149 4.427764 10.230839 1.469674 8.036137 0.000000 3.502411 3.749841 3.070360 3.305063 2.896832 10.838982 2.527348 8.738871 1.560198 0.000000 3.597748 2.394539 3.692664 4.337271 2.478480 10.866531 3.070304 8.755259 2.583197 1.539072 0.000000 1.401022 5.267334 1.249078 4.232195 5.230724 11.154731 2.479405 8.868939 1.528990 2.530267 3.088138 0.000000 3.949315 6.100320 4.840788 1.274514 5.375207 7.877961 1.385968 5.790361 2.476832 3.255784 3.952513 3.743187 0.000000 5.091106 1.399809 4.910892 5.241848 1.251839 11.582046 4.430039 9.614716 3.934487 2.541001 1.520363 4.510238 5.065500 0.000000 4.738694 6.885404 6.086079 2.430061 6.400048 6.411509 2.465190 4.288173 3.834660 4.592254 4.973383 4.901809 1.504081 6.024445 0.000000 4.650900 6.843803 6.426924 3.723261 6.830636 6.048292 2.946712 3.760323 4.412699 5.160243 5.158586 5.181741 2.583893 6.241175 1.418262 0.000000 6.058240 8.039905 7.252508 2.845664 7.303356 5.599259 3.728603 3.766537 4.964134 5.665691 6.187406 6.125592 2.497503 7.106879 1.418141 2.435191 0.000000 7.010461 8.965778 8.735418 5.109896 8.758096 3.644858 5.182376 1.429519 6.624658 7.340055 7.436891 7.509904 4.360920 8.347920 2.858698 2.456161 2.453430 0.000000 5.896682 7.939687 7.787454 4.881937 8.014950 4.785060 4.349841 2.470196 5.817883 6.540003 6.453627 6.541609 3.865278 7.441250 2.459188 1.407863 2.815219 1.421128 0.000000 7.060038 9.003305 8.479859 4.246981 8.430857 4.208210 4.913906 2.486555 6.246045 6.949111 7.309880 7.311073 3.806944 8.190904 2.459899 2.820064 1.404474 1.424810 2.448263 0.000000 1.500135 6.345269 2.779449 6.256768 7.075680 11.693868 4.103632 9.342283 3.825554 4.756382 4.683820 2.469992 5.425102 6.074817 6.115103 5.861919 7.425472 8.163150 6.982373 8.338259 0.000000 7.088854 1.497339 6.986878 7.574753 2.772071 12.958834 6.723640 11.142975 6.341990 4.993012 3.790067 6.707568 7.339418 2.463534 8.079041 8.060533 9.132295 10.026188 9.071150 10.049209 7.805890 0.000000 2.492866 5.665890 3.347246 7.121803 6.822192 12.468415 4.909643 10.131360 4.535224 5.025683 4.542827 3.236803 6.286797 5.710382 6.980307 6.602687 8.363506 8.982215 7.701225 9.258511 1.530252 7.037002 0.000000 8.540113 10.658893 10.561535 7.551060 10.838095 2.812566 7.233709 1.478569 8.701617 9.479482 9.352870 9.329676 6.668639 10.277610 5.186593 4.331207 4.944618 2.521665 2.940726 3.792914 9.418149 11.694217 10.153770 0.000000 7.830581 2.492320 8.025814 7.728713 3.351050 12.244118 7.084560 10.613140 6.979322 5.685535 4.496755 7.556867 7.479659 3.229427 7.992455 7.914034 8.917642 9.611022 8.752901 9.685836 8.677987 1.531197 8.005158 11.190758 0.000000 9.483342 10.990171 11.179149 7.150229 10.698816 1.259898 7.584505 1.401298 8.997523 9.600370 9.675514 9.960243 6.627788 10.412970 5.171488 4.891966 4.351750 2.473874 3.713607 2.971895 10.616628 11.885028 11.406989 2.466824 11.235807 0.000000 3.195164 5.850857 2.732650 2.502888 4.946748 10.451008 2.098906 8.328104 1.108144 2.152457 3.501386 2.141146 2.621295 4.687805 4.074728 4.917991 4.969115 6.905503 6.285610 6.321754 4.486609 7.140217 5.361233 9.094739 7.776866 9.206786 0.000000 4.390365 4.095929 4.049190 2.741924 2.694383 10.409604 2.769431 8.435019 2.166981 1.102819 2.180375 3.465979 3.004892 2.745586 4.324099 5.092871 5.200872 7.041671 6.414765 6.504444 5.738877 5.152805 6.077979 9.318658 5.619788 9.163086 2.427671 0.000000 3.938965 4.018353 2.786553 4.058469 3.020159 11.897384 3.450668 9.800513 2.173313 1.104515 2.185787 2.726526 4.191250 2.844079 5.599926 6.217435 6.618387 8.391648 7.608580 7.941662 4.987386 5.144762 5.178369 10.544784 6.050956 10.652495 2.442640 1.778431 0.000000 3.173783 2.498844 3.253978 5.139546 3.246716 11.500422 3.507699 9.313589 2.900980 2.210309 1.105970 2.817983 4.630534 2.141017 5.615498 5.633260 6.919327 8.019681 6.917720 8.007060 3.972308 3.964598 3.588353 9.771064 4.893971 10.331347 3.882500 3.114766 2.543146 0.000000 3.567799 2.741132 4.293153 4.108462 3.076026 9.877706 2.697606 7.770472 2.787391 2.182259 1.108640 3.417501 3.484959 2.133445 4.233907 4.236377 5.488313 6.495412 5.466024 6.494284 4.744702 4.112661 4.687050 8.329010 4.491414 8.710421 3.783550 2.562903 3.100431 1.772450 0.000000 2.118499 5.508460 3.805926 3.237568 5.567909 8.657266 1.021229 6.354275 2.135134 3.209886 3.379412 2.557408 2.111760 4.812685 2.659399 2.640551 4.032395 5.022159 3.988790 5.021462 3.517033 6.938192 4.337277 6.807337 7.295877 7.484232 2.895936 3.630167 4.107003 3.573271 2.846520 0.000000 3.900294 6.150429 5.839829 4.093633 6.446159 6.923246 2.674671 4.621643 4.055075 4.767712 4.539008 4.595882 2.846146 5.690550 2.194308 1.096513 3.440768 3.434806 2.152902 3.915973 5.027503 7.430010 5.634298 4.953522 7.391458 5.821062 4.763945 4.906712 5.810434 4.856479 3.588681 2.080924 0.000000 6.437628 8.320131 7.306527 2.477447 7.286954 6.257824 4.005593 4.661946 5.009351 5.653387 6.401169 6.280600 2.647426 7.252858 2.158591 3.418155 1.094786 3.451989 3.909795 2.179460 7.845743 9.369197 8.830453 5.915709 9.201704 5.040279 4.792512 5.061338 6.503009 7.200160 5.853321 4.526192 4.337259 0.000000 6.181307 8.143320 8.240708 5.842681 8.508077 4.898593 5.005237 2.703118 6.447472 7.140034 6.853844 6.999785 4.745901 7.823117 3.443078 2.165341 3.908783 2.185452 1.093812 3.444767 7.104415 9.255888 7.700985 2.623580 8.904561 4.017861 7.031143 7.119300 8.210026 7.201731 5.815997 4.469134 2.459443 5.003264 0.000000 8.046772 9.945938 9.362295 4.879093 9.224366 3.861199 5.853791 2.736390 7.117205 7.804011 8.257128 8.229556 4.656973 9.082979 3.440933 3.912774 2.160095 2.193656 3.446490 1.094064 9.329157 10.940940 10.297407 4.130927 10.526688 2.728977 7.075465 7.275392 8.757413 8.997616 7.480908 6.033463 5.008991 2.499879 4.361174 0.000000 2.058530 7.088021 3.767761 6.592878 7.887440 11.236457 4.419171 8.897187 4.466407 5.539642 5.433478 3.288664 5.638571 6.859386 6.082212 5.657367 7.353305 7.816337 6.623182 8.119132 1.101546 8.556903 2.199683 8.832346 9.311343 10.220872 5.102386 6.443251 5.901117 4.797268 5.300059 3.655958 4.834995 7.874217 6.644350 9.105631 0.000000 2.120333 6.964478 2.458017 6.536786 7.487435 12.422171 4.592843 10.079003 4.061493 5.043916 5.224558 2.582616 5.864640 6.587573 6.694113 6.616453 7.929999 8.867946 7.773947 8.916201 1.103695 8.400319 2.190410 10.209754 9.373749 11.326638 4.493976 6.034714 5.073422 4.527251 5.454430 4.176512 5.879544 8.230628 7.981098 9.854029 1.809699 0.000000 7.463089 2.123625 7.030923 7.631000 2.448036 13.530671 7.011757 11.730285 6.455827 4.985799 4.048508 6.882539 7.571768 2.584069 8.450545 8.602590 9.440274 10.560063 9.680442 10.444283 8.217598 1.104218 7.518562 12.378287 2.189156 12.422931 7.123227 5.061084 4.948111 4.303629 4.576281 7.358878 8.041206 9.553277 9.964558 11.287819 9.051224 8.694306 0.000000 7.420633 2.056684 7.335661 8.461204 3.759759 13.686468 7.397050 11.835344 6.985685 5.720596 4.428060 7.140501 8.137756 3.285682 8.855244 8.719745 9.978527 10.748558 9.708547 10.867173 7.946088 1.101748 6.990221 12.280253 2.197644 12.638106 7.837844 6.028758 5.805990 4.343625 4.759492 7.500424 7.993569 10.273647 9.797063 11.797244 8.692332 8.549096 1.810082 0.000000 2.726334 5.178758 4.020848 7.071287 6.574693 11.877985 4.796917 9.571734 4.669989 5.038424 4.278730 3.632339 6.131551 5.383636 6.664422 6.119665 8.074852 8.479333 7.138317 8.877371 2.185675 6.534908 1.103745 9.542181 7.366626 10.848149 5.630439 6.022212 5.371630 3.364377 4.220347 4.128435 5.079794 8.640948 7.037878 9.947362 2.559622 3.108708 7.152502 6.467580 0.000000 2.806780 5.106673 2.881119 7.073407 6.185275 13.032140 5.009541 10.705138 4.346516 4.571366 4.105862 3.062010 6.390287 5.131658 7.269368 7.052204 8.643423 9.487841 8.247240 9.646653 2.182117 6.423405 1.102760 10.847029 7.536083 11.925589 5.138737 5.663388 4.531191 3.072761 4.497924 4.638712 6.119494 9.009636 8.336801 10.670758 3.112349 2.510187 6.791559 6.364750 1.797312 0.000000 3.445433 6.560302 4.161929 8.168534 7.834280 13.251632 5.951449 10.918642 5.584372 6.102606 5.613782 4.214016 7.318994 6.714506 7.956046 7.507110 9.328074 9.828604 8.528181 10.170642 2.166486 7.863139 1.105651 10.829787 8.868419 12.230703 6.351446 7.165924 6.186184 4.620755 5.763484 5.330496 6.526736 9.819472 8.445213 11.207779 2.534944 2.556930 8.359309 7.698862 1.788824 1.786871 0.000000 8.011780 10.692320 10.079598 7.430257 10.918540 3.697329 6.936492 2.127412 8.381151 9.306898 9.238429 8.874757 6.484734 10.291807 5.065593 4.174952 4.950258 2.740190 2.915304 3.948297 8.792134 11.827121 9.613123 1.102655 11.459962 3.281865 8.753913 9.244647 10.337340 9.568581 8.256201 6.428372 4.721572 5.924495 2.585793 4.372634 8.128836 9.541420 12.505928 12.378632 9.070550 10.365619 10.231324 0.000000 8.456305 10.181778 10.543011 7.787040 10.552148 3.404918 7.262437 2.147075 8.721301 9.386001 9.081676 9.303916 6.825160 9.933143 5.384736 4.335917 5.359156 2.947849 2.965531 4.337249 9.291586 11.162080 9.873022 1.105813 10.604509 3.094836 9.236026 9.268312 10.469143 9.460800 8.015246 6.770553 4.776095 6.391498 2.319950 4.825689 8.720395 10.164861 11.912691 11.690836 9.165479 10.568917 10.533623 1.802715 0.000000 9.616496 11.706284 11.630861 8.485685 11.855409 2.312008 8.292448 2.090724 9.759105 10.538935 10.431173 10.403089 7.667454 11.327438 6.173313 5.401118 5.778521 3.397978 4.012245 4.512318 10.473960 12.705097 11.224622 1.101141 12.141883 2.490221 10.112335 10.340769 11.603753 10.865744 9.404817 7.888598 6.052296 6.676097 3.713435 4.619574 9.856386 11.250440 13.390537 13.296856 10.612993 11.934290 11.877098 1.805328 1.788611 0.000000 7.668317 2.727530 8.170225 7.849842 4.033887 11.716200 7.006922 10.089518 7.082639 5.954807 4.626725 7.593541 7.433737 3.629786 7.776488 7.509962 8.742207 9.166305 8.242670 9.396372 8.465712 2.184426 7.759554 10.553211 1.103798 10.756967 7.970750 5.962720 6.456262 4.939265 4.396523 7.077561 6.933152 9.152052 8.275143 10.275204 8.994037 9.259631 3.107027 2.551228 7.000785 7.424529 8.588028 10.833514 9.892713 11.492417 0.000000 7.748329 2.799460 7.927054 7.005988 2.887458 11.597463 6.653086 10.030345 6.606334 5.295808 4.306648 7.388692 6.869766 3.046504 7.376388 7.436267 8.188110 9.009753 8.272698 8.970244 8.752633 2.181700 8.262134 10.728487 1.102841 10.568240 7.314547 5.031722 5.730035 4.935119 4.249435 6.979896 7.046962 8.399884 8.533114 9.752362 9.375906 9.423209 2.513756 3.110347 7.663173 7.812307 9.204175 11.039034 10.213490 11.661839 1.796478 0.000000 8.905417 3.446573 9.011213 8.723023 4.157165 13.054809 8.172852 11.524379 8.032090 6.688934 5.547810 8.602751 8.531597 4.205249 9.032332 8.962238 9.904004 10.570066 9.752378 10.640925 9.713623 2.170214 8.975241 12.106712 1.105926 12.083177 8.796284 6.584039 6.974788 5.913540 5.591899 8.400423 8.462039 10.161336 9.884375 11.446074 10.362873 10.392137 2.551847 2.539671 8.340540 8.466566 9.796773 12.425357 11.490065 13.027587 1.789932 1.788093 0.000000 9.445103 10.685308 10.963404 6.591969 10.181411 2.079281 7.329372 2.100771 8.678164 9.188215 9.357271 9.770017 6.240531 10.015090 4.878195 4.875641 3.877100 2.599475 3.924330 2.586459 10.679111 11.529483 11.477551 3.432477 10.863355 1.107962 8.812886 8.643737 10.215543 10.103552 8.445698 7.377720 5.876164 4.398800 4.457274 2.134611 10.387595 11.346965 11.987712 12.349858 10.954892 11.904295 12.364506 4.164636 3.985995 3.586915 10.478025 10.114604 11.689795 0.000000 C18H24N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:25,23,24,22,21,16,17,19,20,10,11,26,15,18,9,14,13,12,7,8,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:50OOO1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s3s9;s4s7;s2s5s11;s13;s15;s15;s8;s16s18;s17s18;s1;s2;s21;s8;s22;s6s8;s9;s10;s10;s11;s11;s7;s16;s17;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2278309 0.0810174 0.0703626 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= 20910 NPrTT= 106648 LenC2= 16094 LenP2D= 48080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.62D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 288 289 290 290 290 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1259.01860010904 -1258.53539338219 0.483206726849 -1259.37786599509 -0.842472612900 -1259.44382307639 -0.065957081301 -1259.61256618923 -0.168743112840 -1259.62671160738 -0.014145418151 -1259.63006172565 -0.003350118273 -1259.63042620707 -0.000364481420 -1259.63045862027 -0.000032413203 -1259.63048876413 -0.000030143860 -1259.63049104633 -0.000002282194 -1259.63048292180 0.000008124525 -1259.63049395538 -0.000011033575 -1259.63049436672 -0.000000411336 -1259.63049437571 -0.000000008996 -1259.63049437619 -0.000000000483 -1259.63049437627 -0.000000000080 -1259.63049437628 -0.000000000006 -1259.63049438 18 1.253684696672e+03 -7.432087798796e+03 2.673788134064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 939523284 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= 620000000 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= 2.05D-14 1.00D-09 XBig12= 6.09D+02 1.36D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.11D+02 3.49D+00. 150 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 5.83D-01 5.96D-02. 150 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 4.63D-04 2.52D-03. 102 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 6.45D-08 1.89D-05. 7 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 3.29D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.45D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 711 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.717 -31.528 185.946 14.600 7.578 220.584 535.106 -77.396 273.808 43.084 29.547 457.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6669.600S 2018-03-15T16:56:21.000+01:00 -18.82842 -18.80462 -18.77899 -18.76156 -18.75587 -18.73715 -14.06420 -14.03440 -10.04790 -10.03001 -10.00872 -10.00796 -9.97712 -9.97582 -9.96857 -9.95750 -9.94220 -9.93565 -9.93326 -9.93118 -9.92855 -9.92433 -9.91947 -9.91018 -9.90936 -9.89591 -1.02678 -1.00580 -0.96552 -0.95211 -0.94995 -0.92975 -0.88794 -0.85674 -0.79660 -0.74408 -0.72208 -0.71223 -0.70361 -0.70098 -0.67452 -0.66458 -0.61865 -0.61125 -0.59271 -0.57314 -0.56199 -0.54415 -0.53005 -0.52343 -0.51097 -0.50126 -0.49417 -0.46873 -0.46407 -0.44475 -0.44230 -0.43491 -0.43238 -0.43113 -0.42100 -0.41501 -0.41103 -0.40961 -0.40336 -0.39931 -0.39154 -0.38818 -0.38094 -0.37666 -0.37208 -0.36983 -0.36518 -0.35728 -0.35549 -0.35335 -0.34970 -0.34606 -0.34296 -0.33843 -0.33125 -0.32378 -0.32193 -0.31763 -0.31574 -0.30724 -0.29418 -0.27832 -0.27241 -0.25667 -0.25182 -0.24963 -0.22939 -0.22442 -0.22151 -0.21392 -0.20912 -0.08690 -0.06512 -0.06093 -0.04672 -0.04334 0.00684 0.02081 0.04988 0.05680 0.06407 0.07195 0.08140 0.08620 0.09041 0.09099 0.09494 0.10030 0.10165 0.10588 0.10800 0.11760 0.12505 0.12824 0.13430 0.13646 0.14168 0.14732 0.15210 0.15694 0.15845 0.15950 0.16280 0.16528 0.16640 0.16894 0.17230 0.17599 0.18319 0.18423 0.18962 0.19006 0.19458 0.19647 0.20232 0.20512 0.20635 0.21726 0.22374 0.23886 0.24091 0.24332 0.24621 0.25341 0.25427 0.25928 0.26342 0.27008 0.27241 0.27544 0.28003 0.28462 0.29171 0.29571 0.30030 0.30245 0.30846 0.31283 0.31630 0.32101 0.32263 0.33608 0.34117 0.34265 0.35327 0.35843 0.36064 0.36580 0.37122 0.37390 0.37681 0.38550 0.38954 0.39356 0.39712 0.40422 0.41060 0.41400 0.42597 0.42615 0.42924 0.44783 0.45154 0.45771 0.45926 0.47384 0.47781 0.48752 0.49112 0.49738 0.50399 0.50736 0.52405 0.52990 0.53526 0.55968 0.56669 0.58611 0.60523 0.60892 0.61774 0.63251 0.64028 0.64761 0.66182 0.68944 0.70183 0.70434 0.72290 0.72854 0.73998 0.75146 0.75598 0.77288 0.78489 0.79150 0.79688 0.80932 0.81285 0.81893 0.82615 0.84916 0.86271 0.86649 0.87175 0.87767 0.88852 0.89408 0.90372 0.90852 0.91789 0.92329 0.93240 0.95636 0.96326 0.97188 0.99050 0.99290 1.01196 1.02225 1.03173 1.04534 1.04629 1.05491 1.06292 1.06974 1.07436 1.08329 1.09017 1.09414 1.10582 1.11397 1.12517 1.13430 1.14932 1.15901 1.18908 1.21115 1.21640 1.24307 1.25418 1.26673 1.28061 1.31071 1.33727 1.35201 1.43057 1.46261 1.46860 1.52279 1.62232 1.66285 1.68674 1.71876 1.72593 1.73359 22.26990 22.37197 22.41224 22.43992 22.46878 22.48596 22.49784 22.53313 22.55533 22.57389 22.59474 22.59558 22.61086 22.62606 22.65358 22.66996 22.71021 22.76708 31.49727 31.51540 41.49422 41.50797 41.51890 41.53245 41.54571 41.56759 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 O O N N 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 H H -0.305605 -0.271354 -0.221617 -0.279203 -0.235220 -0.244599 -0.447282 -0.187321 -0.170166 -0.406959 -0.507275 0.205018 0.154724 0.252393 0.292593 -0.359644 -0.361599 0.474013 -0.364191 -0.389346 -0.255646 -0.262258 -0.659861 -0.650611 -0.663736 -0.078637 0.306367 0.281852 0.248442 0.250380 0.251287 0.351741 0.214118 0.280069 0.241428 0.244450 0.224773 0.242569 0.235539 0.222256 0.225106 0.251277 0.224610 0.241826 0.233501 0.281885 0.224716 0.251230 0.218238 0.195728 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 O O O O O O N N C C C C C C C C C C C C C C C C C C -0.305605 -0.271354 -0.221617 -0.279203 -0.235220 -0.244599 -0.095541 -0.187321 0.136201 0.123335 -0.005608 0.205018 0.154724 0.252393 0.292593 -0.145526 -0.081531 0.474013 -0.122763 -0.144896 0.211696 0.195537 0.041132 0.106601 0.030448 0.117091 0.00000 8.34520095e-01 -9.41486416e-01 -2.71813556e+00 3.23716776e+02 -3.15275335e+01 1.85945676e+02 1.46002908e+01 7.57831326e+00 2.20583767e+02 -3.9411 -0.0011 -0.0011 -0.0009 2.4580 8.1148 11.5107 12.9969 17.7278 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 10.4462 12.9271 17.6291 22.3346 32.0658 35.7872 52.5028 55.5374 65.9210 69.2807 78.2496 79.5757 100.7344 107.2501 126.0232 136.1804 167.3520 175.2111 186.3951 192.5124 207.5888 220.9222 228.9548 267.6819 298.5338 304.7941 311.2062 322.5607 330.4698 355.0842 371.0065 385.9515 407.6805 411.9232 449.2703 453.5845 472.3620 495.8838 531.5815 554.3043 567.7067 594.5338 597.9966 632.2204 659.2249 685.1209 693.2626 732.1107 756.3757 759.8149 787.6040 794.6000 803.9390 814.9266 816.8158 824.5796 842.3023 854.8934 882.8643 911.1435 928.4228 948.8270 961.8528 967.7902 991.4757 1003.0244 1008.2400 1012.5414 1028.0716 1080.1403 1092.6434 1094.6843 1095.9639 1110.1644 1121.7262 1122.7688 1131.9383 1150.8347 1156.1780 1157.5653 1159.5056 1200.5202 1210.7518 1225.6035 1255.4515 1259.6989 1277.6004 1277.9030 1286.2751 1306.8373 1309.2451 1321.3001 1331.0439 1353.0507 1355.6001 1371.5900 1378.9865 1389.2702 1389.6150 1393.0519 1421.8193 1425.9395 1442.1847 1457.5860 1457.9770 1463.2647 1464.4039 1468.1076 1468.9545 1472.3750 1484.5956 1484.9780 1498.5678 1515.1416 1555.7420 1595.8376 1606.3164 1630.1422 1645.1863 1651.4964 2986.6235 2987.1053 2992.3046 2994.8066 2999.3864 3003.3830 3028.9247 3030.1437 3034.5477 3044.2203 3078.6853 3087.2288 3090.0313 3092.3852 3095.6981 3097.4554 3118.3743 3119.2642 3122.0888 3126.2492 3150.5621 3164.8738 3170.3806 3552.6503 4.5193 5.2280 3.6736 4.0674 5.5208 4.3023 5.3222 4.0497 3.7285 4.1764 5.7389 4.5553 3.8522 4.3288 2.6225 4.0317 4.3257 1.6498 2.8129 1.5431 4.1921 1.3919 1.5375 4.9313 3.0106 2.8263 3.4749 3.5008 4.5143 3.6256 3.8949 5.1690 3.1422 3.3989 4.4283 3.6295 4.5215 5.0827 3.2428 3.4175 2.1436 1.8284 3.3434 6.5795 4.6019 4.2919 5.1258 3.4834 2.4402 3.5464 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