Gaussian 09 GINC-KIMIK2080 CBGUSER 000294334 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:18,19,16,17,6,7,8,9,10,11,12,13,14,15,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(18,19)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:42OOO1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s8;s5s9;s5;s12;s1s3s13;s2s4s13;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30101.inp" -scrdir="/scratch/" chk=000294334.chk nprocshared=4 mem=3GB #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 000294334 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 16 15 17 14 15 10 11 12 7 8 20 21 9 22 23 10 24 25 11 26 27 28 29 30 31 13 32 14 15 18 33 34 19 35 36 37 38 39 40 41 42 1.3813 1.4598 1.3768 1.4625 1.2127 1.2183 1.486 1.4926 1.3639 1.5351 1.5341 1.1089 1.106 1.5344 1.1088 1.1105 1.5339 1.1135 1.108 1.5393 1.1089 1.1095 1.1139 1.1192 1.1142 1.114 1.3792 1.1183 1.4652 1.4617 1.5161 1.1053 1.1049 1.515 1.105 1.1045 1.0959 1.1007 1.0962 1.098 1.1007 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 10 10 11 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 5 5 5 8 8 28 5 5 5 9 9 30 5 5 13 12 12 14 1 1 3 2 2 4 1 1 1 18 18 33 2 2 2 19 19 35 16 16 16 37 37 38 17 17 17 40 40 41 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 11 12 12 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 13 32 32 14 15 15 3 13 13 4 13 13 18 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.0979 117.5375 114.5464 124.3298 117.631 112.6968 108.9581 110.3664 108.6573 110.3613 105.5234 114.6929 109.2827 109.4461 108.3804 109.4574 105.1433 113.1283 109.7911 109.7818 109.691 108.7094 105.4484 115.3874 109.4906 108.3191 108.1855 109.4872 105.5224 112.4662 108.1363 109.2672 110.3601 111.022 105.3013 113.9927 107.9636 108.8342 109.784 109.9421 105.9995 129.9391 114.5813 115.3807 126.3952 115.8243 117.7795 120.9352 109.4694 129.5639 121.3008 111.8497 126.8457 110.6219 100.8512 108.4687 113.1455 112.3657 110.723 109.7204 100.6439 108.6877 113.3067 112.6746 111.062 111.71 110.6834 111.2561 107.7728 107.8167 107.4184 111.3484 110.9122 111.6389 106.9975 108.0218 107.7197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 17 17 15 15 15 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 32 32 12 12 15 15 12 12 14 14 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 16 16 16 15 15 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 13 18 33 34 4 13 19 35 36 8 28 29 8 28 29 9 30 31 9 30 31 13 32 13 32 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 5 28 29 5 28 29 5 28 29 5 30 31 5 30 31 5 30 31 14 15 14 15 1 3 1 3 2 4 2 4 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -10.8618 170.9941 79.6617 -160.3544 -44.0028 0.7419 -178.6008 78.7008 -161.6275 -44.9101 81.0497 -41.0656 -155.1866 -77.2752 160.6095 46.4885 -89.2243 33.0364 147.665 70.6386 -167.1007 -52.4721 -10.2009 173.6313 -167.916 15.9161 -89.2065 148.886 34.2392 150.1084 28.2009 -86.4459 34.6806 -87.2269 158.1263 71.8636 -51.0308 -166.5155 -167.2792 69.8263 -45.6583 -52.0263 -174.9208 69.5946 45.2475 -77.057 168.3467 167.6446 45.3401 -69.2562 -78.1922 159.5033 44.9071 -57.7943 63.0528 179.423 65.1556 -173.9972 -57.627 179.9838 -59.169 57.2012 30.7152 -90.5401 153.2211 153.7146 32.4593 -83.7795 -91.7631 146.9817 30.7428 6.509 -173.1136 -177.3482 3.0292 107.2923 -70.6427 -73.0917 108.9733 172.5166 -6.7816 -7.1401 173.5618 55.0561 -65.0432 175.6038 -57.2541 -177.3533 63.2936 176.4453 56.346 -63.007 49.5505 -69.4848 170.3753 -62.0461 178.9185 58.7786 170.7916 51.7563 -68.3836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11614 LenP2D= 36948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.25D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00293 0.00476 0.00540 0.00558 0.00601 0.00741 0.00788 0.00883 0.01536 0.01549 0.01699 0.01921 0.01985 0.02011 0.02176 0.02422 0.02492 0.02763 0.03362 0.03757 0.04029 0.04242 0.04672 0.04800 0.04940 0.05079 0.05105 0.05495 0.05519 0.05607 0.05622 0.05677 0.05681 0.05803 0.05816 0.05895 0.06085 0.06857 0.07177 0.07859 0.08514 0.08675 0.08712 0.08931 0.08981 0.09488 0.09508 0.11602 0.11621 0.12435 0.12629 0.12859 0.13766 0.13774 0.14974 0.15561 0.15919 0.15985 0.16006 0.16013 0.16022 0.16123 0.16479 0.20839 0.21373 0.22183 0.22695 0.23371 0.23454 0.24144 0.24992 0.25171 0.25477 0.25680 0.25944 0.27691 0.28165 0.28293 0.28992 0.29058 0.29794 0.30824 0.30940 0.31587 0.31779 0.32093 0.32180 0.32212 0.32232 0.32541 0.32603 0.32655 0.32716 0.32726 0.32729 0.32835 0.33031 0.33103 0.33113 0.33142 0.33168 0.33197 0.33579 0.33621 0.33920 0.34126 0.34170 0.34367 0.35808 0.36560 0.37136 0.41118 0.46168 0.48919 0.50092 0.52190 0.74071 0.83978 0.96708 RFO step: Lambda=-1.15700856D-07. 1 2 3 0.00174897 0.00000257 0.00000000 0.00000152 0.00000015 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.64188 2.81944 2.64510 2.81651 2.39224 2.39235 2.80754 2.81313 2.57399 2.93680 2.92986 2.09305 2.09863 2.93555 2.09249 2.09373 2.92397 2.09432 2.09486 2.93839 2.09455 2.09234 2.09186 2.08171 2.08635 2.08961 2.64720 2.07894 2.79692 2.80141 2.89572 2.08291 2.08650 2.89553 2.08333 2.08676 2.08633 2.08474 2.09037 2.08606 2.08376 2.09074 2.03142 2.02625 2.00691 2.20772 2.05098 1.98483 1.89276 1.92576 1.88218 1.92318 1.84936 2.03063 1.90932 1.88608 1.87554 1.90407 1.85013 2.00611 1.90035 1.91567 1.90676 1.86884 1.86062 2.00754 1.91847 1.88809 1.87430 1.91043 1.85960 1.97237 1.86303 1.90310 1.90803 1.92975 1.88449 1.98231 1.86358 1.90685 1.91749 1.91918 1.87049 2.34947 1.97466 1.95845 2.20358 1.97672 2.10262 2.12325 1.95320 2.20621 2.13016 1.96378 2.18775 1.93200 1.80949 1.89870 1.95394 1.94009 1.92490 1.93502 1.80917 1.89849 1.95354 1.93868 1.92434 1.93347 1.92995 1.91799 1.90304 1.88887 1.88948 1.93438 1.92930 1.91714 1.90160 1.88999 1.89042 -0.12943 3.04528 1.56433 -2.62074 -0.57225 -0.05297 -3.13858 1.52173 -2.66249 -0.61491 1.39186 -0.70618 -2.73782 -1.54298 2.64217 0.61053 -1.60416 0.51205 2.52947 1.35026 -2.81671 -0.79929 -0.03955 3.06082 -2.96978 0.13059 -1.48623 2.66833 0.66157 2.70330 0.57468 -1.43209 0.68492 -1.44370 2.83272 1.18506 -0.96013 -2.99077 -2.99849 1.13950 -0.89113 -0.98748 -3.13267 1.11988 0.72482 -1.39282 2.86637 2.87113 0.75349 -1.27051 -1.41359 2.75195 0.72795 -0.94873 1.12338 -3.08743 1.19303 -3.01805 -0.94568 -3.08156 -1.00946 1.06291 0.60303 -1.48273 2.74582 2.74453 0.65876 -1.39587 -1.52649 2.67093 0.61629 -0.04437 3.12204 3.13816 0.02139 2.32717 -0.77940 -0.84088 2.33574 2.87315 -0.21026 -0.24522 2.95455 0.95829 -1.15363 3.04465 -1.05122 3.12004 1.03514 3.07053 0.95861 -1.12629 0.96515 -1.14512 3.05293 -1.04559 3.12733 1.04219 3.07823 0.96796 -1.11717 0.00005 0.00003 0.00002 0.00001 -0.00002 0.00009 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00007 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 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0.00009 -0.00029 -0.00026 -0.00026 -0.00032 -0.00029 -0.00029 -0.00028 -0.00025 -0.00024 0.00040 0.00034 0.00028 0.00036 0.00031 0.00024 0.00032 0.00027 0.00021 -0.00015 -0.00012 -0.00007 -0.00017 -0.00015 -0.00010 -0.00015 -0.00013 -0.00008 -0.00059 -0.00077 -0.00069 -0.00053 -0.00071 -0.00063 -0.00049 -0.00067 -0.00059 -0.00110 -0.00117 0.00000 -0.00007 0.00050 0.00006 0.00057 0.00014 0.00028 0.00034 0.00022 0.00027 0.00062 0.00034 0.00041 0.00059 0.00031 0.00037 0.00064 0.00036 0.00042 -0.00076 -0.00070 -0.00081 -0.00072 -0.00066 -0.00076 -0.00078 -0.00072 -0.00082 -0.00001 0.00011 0.00005 0.00005 -0.00014 0.00006 -0.00013 -0.00023 0.00001 -0.00006 0.00004 0.00001 -0.00001 0.00004 0.00003 0.00001 -0.00004 -0.00005 0.00002 0.00020 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00005 0.00025 -0.00015 -0.00001 0.00001 0.00001 0.00006 -0.00002 0.00000 0.00002 -0.00005 0.00001 0.00001 -0.00001 0.00004 0.00004 -0.00004 0.00010 -0.00003 0.00009 0.00008 -0.00015 0.00005 0.00005 -0.00013 0.00011 0.00024 -0.00009 0.00001 -0.00012 -0.00007 0.00002 -0.00018 0.00006 -0.00002 0.00008 0.00009 -0.00002 0.00009 0.00001 -0.00012 0.00003 -0.00009 0.00008 0.00016 0.00003 -0.00006 -0.00014 -0.00006 0.00007 0.00000 0.00023 0.00003 -0.00003 -0.00020 -0.00003 -0.00001 -0.00002 0.00000 -0.00005 0.00016 -0.00011 0.00013 -0.00019 0.00006 -0.00004 -0.00012 0.00017 0.00025 -0.00015 -0.00007 -0.00002 -0.00003 0.00001 -0.00001 -0.00006 -0.00002 0.00002 -0.00001 0.00007 0.00005 0.00006 -0.00028 0.00022 -0.00011 0.00006 -0.00009 -0.00006 0.00013 0.00003 -0.00006 0.00006 0.00107 0.00083 -0.00344 -0.00342 -0.00352 -0.00029 -0.00040 -0.00015 -0.00017 -0.00013 0.00055 0.00061 0.00054 -0.00042 -0.00035 -0.00042 0.00049 0.00062 0.00072 0.00135 0.00147 0.00158 0.00181 0.00078 0.00083 -0.00020 0.00025 0.00032 0.00034 0.00025 0.00031 0.00034 0.00018 0.00024 0.00027 -0.00031 -0.00033 -0.00033 -0.00042 -0.00044 -0.00044 -0.00033 -0.00036 -0.00035 0.00038 0.00027 0.00024 0.00032 0.00021 0.00018 0.00025 0.00014 0.00011 -0.00031 -0.00027 -0.00031 -0.00029 -0.00026 -0.00029 -0.00023 -0.00019 -0.00023 -0.00075 -0.00103 -0.00086 -0.00065 -0.00093 -0.00076 -0.00060 -0.00087 -0.00070 -0.00125 -0.00105 -0.00023 -0.00003 0.00002 -0.00024 -0.00019 -0.00045 0.00072 0.00061 0.00091 0.00080 0.00072 0.00037 0.00044 0.00076 0.00040 0.00048 0.00078 0.00043 0.00050 -0.00085 -0.00079 -0.00090 -0.00079 -0.00072 -0.00084 -0.00089 -0.00082 -0.00093 2.64187 2.81955 2.64515 2.81656 2.39211 2.39240 2.80740 2.81289 2.57400 2.93674 2.92990 2.09306 2.09862 2.93559 2.09252 2.09374 2.92393 2.09427 2.09488 2.93860 2.09453 2.09234 2.09188 2.08172 2.08636 2.08961 2.64725 2.07889 2.79716 2.80126 2.89570 2.08291 2.08651 2.89560 2.08330 2.08676 2.08635 2.08469 2.09038 2.08607 2.08376 2.09078 2.03145 2.02621 2.00701 2.20769 2.05107 1.98491 1.89261 1.92581 1.88223 1.92305 1.84947 2.03087 1.90922 1.88609 1.87542 1.90400 1.85015 2.00593 1.90041 1.91565 1.90684 1.86893 1.86060 2.00764 1.91848 1.88797 1.87433 1.91034 1.85967 1.97253 1.86306 1.90304 1.90789 1.92969 1.88456 1.98231 1.86381 1.90688 1.91746 1.91898 1.87047 2.34946 1.97464 1.95845 2.20353 1.97688 2.10251 2.12338 1.95301 2.20627 2.13012 1.96365 2.18792 1.93226 1.80935 1.89863 1.95392 1.94005 1.92491 1.93501 1.80911 1.89847 1.95356 1.93868 1.92441 1.93352 1.93001 1.91771 1.90326 1.88876 1.88953 1.93429 1.92924 1.91727 1.90163 1.88993 1.89048 -0.12836 3.04611 1.56089 -2.62416 -0.57577 -0.05326 -3.13898 1.52157 -2.66266 -0.61503 1.39241 -0.70557 -2.73727 -1.54340 2.64182 0.61011 -1.60367 0.51267 2.53019 1.35161 -2.81523 -0.79771 -0.03774 3.06160 -2.96895 0.13039 -1.48598 2.66865 0.66191 2.70355 0.57499 -1.43175 0.68510 -1.44345 2.83299 1.18475 -0.96047 -2.99110 -2.99891 1.13905 -0.89158 -0.98781 -3.13303 1.11952 0.72520 -1.39255 2.86661 2.87145 0.75370 -1.27033 -1.41334 2.75209 0.72806 -0.94904 1.12311 -3.08774 1.19274 -3.01831 -0.94597 -3.08179 -1.00965 1.06269 0.60228 -1.48376 2.74496 2.74387 0.65783 -1.39664 -1.52709 2.67006 0.61559 -0.04562 3.12099 3.13794 0.02136 2.32718 -0.77964 -0.84108 2.33529 2.87387 -0.20965 -0.24432 2.95535 0.95901 -1.15327 3.04509 -1.05047 3.12044 1.03561 3.07132 0.95904 -1.12579 0.96430 -1.14590 3.05203 -1.04638 3.12660 1.04136 3.07735 0.96714 -1.11811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.009745 0.001748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.111822e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 16 15 17 14 15 10 11 12 7 8 20 21 9 22 23 10 24 25 11 26 27 28 29 30 31 13 32 14 15 18 33 34 19 35 36 37 38 39 40 41 42 1.398 1.492 1.3997 1.4904 1.2659 1.266 1.4857 1.4886 1.3621 1.5541 1.5504 1.1076 1.1105 1.5534 1.1073 1.108 1.5473 1.1083 1.1086 1.5549 1.1084 1.1072 1.107 1.1016 1.104 1.1058 1.4008 1.1001 1.4801 1.4824 1.5323 1.1022 1.1041 1.5323 1.1024 1.1043 1.104 1.1032 1.1062 1.1039 1.1027 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 15 10 10 11 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 5 5 5 8 8 28 5 5 5 9 9 30 5 5 13 12 12 14 1 1 3 2 2 4 1 1 1 18 18 33 2 2 2 19 19 35 16 16 16 37 37 38 17 17 17 40 40 41 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 11 12 12 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 13 32 32 14 15 15 3 13 13 4 13 13 18 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.3916 116.0954 114.9875 126.4929 117.5124 113.7224 108.4473 110.3378 107.8407 110.1903 105.9606 116.3468 109.3958 108.0644 107.4606 109.0951 106.0045 114.9417 108.8819 109.7598 109.2492 107.0767 106.6058 115.0238 109.9204 108.1795 107.3897 109.4595 106.547 113.0085 106.744 109.0394 109.3222 110.5667 107.9731 113.578 106.7753 109.2544 109.8638 109.9606 107.1713 134.6146 113.1399 112.2112 126.2559 113.2577 120.4712 121.6531 111.9098 126.4063 122.0489 112.5161 125.3488 110.6957 103.6763 108.7874 111.9527 111.1587 110.2885 110.8683 103.6576 108.7754 111.9299 111.0782 110.2566 110.7799 110.5781 109.8929 109.0362 108.224 108.259 110.8319 110.541 109.8442 108.9534 108.2882 108.3134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 14 14 14 17 17 15 15 15 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 32 32 12 12 15 15 12 12 14 14 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 14 16 16 16 15 15 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 13 18 33 34 4 13 19 35 36 8 28 29 8 28 29 9 30 31 9 30 31 13 32 13 32 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 5 28 29 5 28 29 5 28 29 5 30 31 5 30 31 5 30 31 14 15 14 15 1 3 1 3 2 4 2 4 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -7.4158 174.4817 89.6298 -150.1571 -32.7875 -3.0352 -179.8273 87.1884 -152.5495 -35.2315 79.7478 -40.4609 -156.8653 -88.4062 151.3852 34.9808 -91.9118 29.3384 144.9277 77.3643 -161.3855 -45.7961 -2.2663 175.372 -170.1561 7.4822 -85.1548 152.8843 37.9051 154.8876 32.9267 -82.0525 39.2432 -82.7177 162.3031 67.8991 -55.0115 -171.3583 -171.8009 65.2885 -51.0582 -56.5784 -179.489 64.1643 41.5293 -79.8025 164.2308 164.5036 43.1719 -72.7948 -80.9929 157.6754 41.7087 -54.3581 64.3647 -176.897 68.3556 -172.9215 -54.1832 -176.5606 -57.8378 60.9005 34.5513 -84.9541 157.3239 157.2498 37.7444 -79.9777 -87.4616 153.033 35.3109 -2.5422 178.88 179.8036 1.2257 133.3368 -44.6562 -48.1791 133.8278 164.6192 -12.0471 -14.0503 169.2834 54.9058 -66.0983 174.4455 -60.2307 178.7652 59.3091 175.9286 54.9245 -64.5317 55.2992 -65.6104 174.9203 -59.9078 179.1826 59.7133 176.3697 55.4601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:18,19,16,17,6,7,8,9,10,11,12,13,14,15,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(18,19)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:42OOO1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s8;s5s9;s5;s12;s1s3s13;s2s4s13;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.963473 0.000000 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0.93263 0.09554 0.13728 0.10691 1.17419 0.81438 0.72769 0.67557 0.89945 0.89613 0.94044 0.15475 0.16289 0.23334 1.17420 0.81438 0.72813 0.66844 0.93100 0.93401 0.86929 0.22301 0.22596 0.12328 0.51467 0.28046 0.51535 0.29916 0.51471 0.27750 0.51227 0.26094 0.51053 0.24466 0.51323 0.27940 0.51332 0.27330 0.51413 0.26748 0.51295 0.27402 0.50438 0.20469 0.51320 0.26759 0.51187 0.25498 0.50074 0.22884 0.51561 0.26596 0.51167 0.26305 0.51602 0.27132 0.51133 0.26358 0.51391 0.26393 0.50907 0.23625 0.51136 0.27059 0.51033 0.25960 0.50862 0.23278 0.51223 0.27117 -3.0268 -1.2274 -1.5370 3.6097 -94.6017 -117.8735 -114.3362 0.1010 -5.5773 5.6238 14.3354 -8.9364 -5.3991 0.1010 -5.5773 5.6238 1.2329 -33.4732 -40.6357 -12.9039 20.6664 -4.0043 -9.9606 -1.7379 -29.0326 9.0557 -4176.3223 -2178.7922 -1010.7970 -177.9727 -212.1615 -304.6016 -362.0956 -201.1109 -362.1151 -1040.3534 -888.0912 -507.5142 -98.2791 -104.5917 -95.6321 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 0 246.15409999999986 AuxInfo=1/0/N:18,19,16,17,6,7,8,9,10,11,12,13,14,15,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(18,19)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:42OOO1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s8;s5s9;s5;s12;s1s3s13;s2s4s13;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.775324 0.000000 2.326905 3.794402 0.000000 4.107956 2.332926 4.811865 0.000000 4.354851 4.904736 3.424454 4.114511 0.000000 5.569827 7.096011 5.133969 6.360854 3.056847 0.000000 5.570022 6.607410 5.523713 5.452077 2.925966 1.554085 0.000000 4.395499 6.170490 3.690651 5.897876 2.529511 1.550415 2.599550 0.000000 6.115308 6.567488 5.790313 5.053928 2.546693 2.640291 1.553427 3.440910 0.000000 4.320950 5.584382 3.000301 5.294227 1.485684 2.611736 3.238654 1.547296 3.386756 0.000000 5.737059 6.045569 4.905528 4.757842 1.488643 3.066237 2.621910 3.249545 1.554932 2.508347 0.000000 3.602677 3.626359 3.168493 2.790194 1.362099 4.017101 3.554118 3.399096 3.200590 2.543539 2.438177 0.000000 2.385217 2.397100 2.452995 2.443747 2.549092 4.822775 4.478633 3.911054 4.443862 3.235828 3.812449 1.400836 0.000000 1.398021 2.786825 1.265919 3.751762 3.240880 5.007861 5.070278 3.752748 5.358671 3.252914 4.694895 2.570066 1.480065 0.000000 2.947274 1.399726 3.656868 1.265975 3.754484 6.026763 5.395784 5.285554 5.224562 4.668403 4.755575 2.408315 1.482441 2.571675 0.000000 1.491982 3.894643 2.742199 5.547240 5.487640 6.369190 6.642202 5.056107 7.337757 5.114694 6.919370 4.929103 3.762383 2.456581 4.351214 0.000000 4.078794 1.490435 5.265127 2.740725 6.185453 8.379098 7.722417 7.565308 7.597255 6.999359 7.176930 4.846783 3.770029 4.270661 2.452739 5.064101 0.000000 2.487978 5.214271 3.316332 6.524775 5.693217 5.825172 6.351456 4.554987 7.304898 5.011223 7.041308 5.449066 4.554340 3.263229 5.401744 1.532348 6.432497 0.000000 5.228214 2.489217 5.904932 3.307655 6.701660 9.241284 8.581799 8.415834 8.212753 7.607439 7.597750 5.396150 4.505529 5.110313 3.238254 6.168140 1.532250 7.593636 0.000000 5.970961 7.752369 5.767347 7.125356 4.099347 1.107594 2.175153 2.163972 3.524092 3.531455 4.151773 4.948181 5.593741 5.626261 6.761623 6.619685 9.018000 5.854544 9.995090 0.000000 6.454828 7.857900 5.696893 7.027208 3.351485 1.110546 2.201855 2.196730 2.773269 2.851716 3.023642 4.530724 5.504049 5.732550 6.742733 7.231930 9.155270 6.695844 9.896606 1.771026 0.000000 6.424754 7.464450 6.567627 6.192605 4.014793 2.187289 1.107297 3.496366 2.161360 4.305415 3.526774 4.576903 5.460821 6.062821 6.253669 7.468332 8.489831 7.079571 9.402016 2.348591 2.688003 0.000000 4.693730 5.742624 5.025374 4.704392 2.905381 2.170391 1.107957 2.668756 2.183298 3.322387 3.040223 3.128611 3.787122 4.376056 4.595686 5.823249 6.821896 5.627331 7.794056 2.638462 3.081998 1.769232 0.000000 3.523156 5.510875 3.362078 5.425473 2.850649 2.178112 2.799197 1.108266 3.821890 2.180149 3.790618 3.283097 3.452781 3.166920 4.735918 4.199310 6.876802 3.694607 7.871572 2.518368 3.102715 3.639507 2.420990 0.000000 4.869020 6.910840 3.955223 6.879066 3.450471 2.189702 3.542922 1.108552 4.426756 2.151833 4.163800 4.357847 4.736423 4.289574 6.160422 5.227444 8.349074 4.488398 9.200072 2.438322 2.560500 4.306013 3.685901 1.777458 0.000000 7.196216 7.645049 6.750574 6.046431 3.435194 3.062680 2.194298 4.129396 1.108388 4.118818 2.162526 4.226177 5.516806 6.409565 6.288680 8.381143 8.647625 8.267822 9.200294 3.835981 2.841216 2.391383 3.075854 4.670173 4.982963 0.000000 6.161069 6.239061 6.136975 4.450387 3.028498 3.544938 2.170790 4.240650 1.107220 4.138558 2.188802 3.227222 4.386289 5.507056 4.859187 7.499250 7.097298 7.620148 7.701978 4.329796 3.834989 2.557904 2.381585 4.392766 5.296232 1.775808 0.000000 5.376780 6.526946 3.803050 6.134688 2.092902 2.896248 3.695953 2.180130 3.625649 1.106967 2.586382 3.346229 4.194687 4.245088 5.588993 6.087415 7.925220 5.923105 8.405620 3.830493 2.695340 4.684609 4.060794 3.090123 2.459510 4.098393 4.521914 0.000000 3.754117 5.134254 2.029333 5.293175 2.118621 3.554418 4.197074 2.192076 4.383382 1.101593 3.407231 2.732128 2.983682 2.604075 4.453817 4.375260 6.601295 4.393879 7.180196 4.344092 3.870253 5.269063 4.079832 2.486744 2.496069 5.177587 5.018275 1.786461 0.000000 6.398410 6.917362 5.253625 5.791205 2.093726 3.070599 3.081536 3.302398 2.191659 2.525392 1.104048 3.306618 4.617656 5.287430 5.693114 7.441967 8.115076 7.432721 8.485822 4.142461 2.651749 3.911123 3.732897 4.107169 3.994473 2.360858 3.063570 2.126493 3.473659 0.000000 6.203483 6.016611 5.373770 4.501101 2.127075 4.157629 3.530860 4.294930 2.194191 3.370301 1.105775 2.636936 4.019460 5.108090 4.702475 7.467319 7.006306 7.776106 7.232863 5.230429 4.083220 4.337154 3.843612 4.753009 5.207965 2.634507 2.386446 3.401830 4.098121 1.778344 0.000000 4.377056 3.792412 4.190415 2.269534 2.059934 4.581896 3.780725 4.265391 3.091622 3.468463 2.505751 1.100126 2.082727 3.484222 2.426638 5.791760 4.750666 6.396243 5.173712 5.523987 5.036644 4.675452 3.389826 4.169745 5.288292 4.058071 2.785713 4.129477 3.784208 3.526439 2.314007 0.000000 2.053912 3.946147 3.735524 5.777993 6.359229 7.235335 7.374522 6.011944 8.085421 6.119486 7.759716 5.650450 4.383422 3.267708 4.645528 1.102227 4.851304 2.196776 6.048076 7.432676 8.155260 8.133376 6.465431 5.078675 6.231463 9.153960 8.132560 7.124548 5.422367 8.364302 8.252629 6.397280 0.000000 2.122777 4.058644 2.418016 5.872558 5.633594 6.812240 7.188158 5.381150 7.744944 5.186131 7.114295 5.126380 3.971246 2.560453 4.616271 1.104127 5.254439 2.188283 6.134966 7.159087 7.562608 8.098079 6.461549 4.692443 5.461773 8.767805 7.965368 6.052192 4.277927 7.550232 7.602750 6.030555 1.810520 0.000000 4.123430 2.052495 5.547957 3.737069 6.933332 8.947239 8.383157 8.047541 8.413991 7.589533 8.024671 5.634368 4.417401 4.598754 3.273813 4.834102 1.102449 6.249332 2.196575 9.500055 9.781767 9.134708 7.425643 7.268778 8.747626 9.490223 7.958939 8.557050 7.098460 8.936563 7.945315 5.671574 4.403520 5.035783 0.000000 4.470040 2.121381 5.843932 2.416640 6.262433 8.280480 7.448556 7.650253 7.315027 7.202100 7.097447 4.906850 3.999672 4.724600 2.566209 5.592884 1.104266 6.830969 2.187288 8.885064 9.086201 8.109052 6.522003 6.938502 8.518808 8.340136 6.686823 8.147418 6.960640 8.109824 6.906016 4.634813 5.362724 5.953951 1.810465 0.000000 2.714009 5.403800 3.993910 6.471294 5.798649 5.564043 5.965846 4.513207 7.060233 5.225379 7.033970 5.534855 4.716426 3.662310 5.472206 2.183438 6.539617 1.104039 7.831147 5.457208 6.532792 6.563296 5.172625 3.522397 4.551017 8.013208 7.313180 6.190557 4.815805 7.495835 7.808390 6.396680 2.553440 3.104912 6.370161 6.766907 0.000000 2.799330 5.507046 2.850180 6.601262 5.075418 5.099856 5.826730 3.734242 6.756322 4.183861 6.400005 5.070136 4.392945 3.099272 5.488700 2.180250 6.856110 1.103199 7.909485 5.174295 5.871899 6.610061 5.256850 3.045575 3.523689 7.658730 7.210182 5.004896 3.559789 6.661679 7.196990 6.097697 3.108374 2.506151 6.822281 7.263691 1.797352 0.000000 3.442964 6.053199 4.128499 7.537322 6.726676 6.746136 7.372655 5.469507 8.366031 5.946160 8.081815 6.515372 5.589204 4.234858 6.386596 2.173760 7.194748 1.106174 8.333545 6.689496 7.577798 8.067416 6.679216 4.675125 5.242306 9.305168 8.711422 6.784299 5.267761 8.414211 8.828169 7.475074 2.535281 2.558242 6.882305 7.656064 1.790637 1.790352 0.000000 5.226859 2.720056 5.617453 3.991718 6.840880 9.471000 8.974491 8.502940 8.623219 7.600864 7.846646 5.616627 4.657327 5.023292 3.639241 5.982498 2.183899 7.459370 1.103893 10.243144 10.085831 9.869800 8.223868 8.000566 9.191729 9.614528 8.232598 8.350491 7.038985 8.641544 7.512942 5.557357 5.905384 5.758886 2.551817 3.104762 7.846777 7.741562 8.118326 0.000000 5.524814 2.796601 5.954850 2.835715 6.217981 8.886782 8.148237 8.172131 7.603278 7.268579 6.954879 4.942824 4.310734 5.177516 3.060293 6.625500 2.179304 7.969271 1.102680 9.712879 9.461257 8.964151 7.452093 7.738418 9.018044 8.531182 7.054726 7.989600 6.953999 7.845499 6.468141 4.552506 6.654578 6.597598 3.107553 2.507319 8.183646 8.158587 8.796578 1.795884 0.000000 6.147132 3.443437 6.973680 4.113864 7.743617 10.232233 9.498895 9.452847 9.120045 8.684995 8.579736 6.421426 5.549494 6.152128 4.211702 7.026962 2.173200 8.469599 1.106374 10.962118 10.908507 10.265519 8.683711 8.872685 10.252903 10.091635 8.530935 9.490931 8.275840 9.496157 8.170944 6.119273 6.778542 7.027406 2.536874 2.552985 8.661594 8.864191 9.165880 1.791406 1.790708 0.000000 0.4620844 0.2485153 0.1834589 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11469 LenP2D= 36200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.12D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -901.321657706472 -901.277148511652 0.044509194820 -901.593356187089 -0.316207675437 -901.565234907689 0.028121279401 -901.732459905528 -0.167224997839 -901.765044673229 -0.032584767701 -901.766132562981 -0.001087889751 -901.766846411752 -0.000713848772 -901.766866861708 -0.000020449955 -901.766868905226 -0.000002043518 -901.767120075501 -0.000251170275 -901.767121281574 -0.000001206074 -901.767120851123 0.000000430452 -901.767121466064 -0.000000614941 -901.767121483507 -0.000000017444 -901.767121485826 -0.000000002319 -901.767121486325 -0.000000000499 -901.767121486369 -0.000000000044 -901.767121486375 -0.000000000006 -901.767121486 19 8.982140849021e+02 -5.269547068046e+03 1.887881842840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19083637e+00 -4.82890948e-01 -6.04690181e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 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 -0.000694523 0.019515835 -0.011985504 0.003449630 -0.023870392 -0.004045224 0.008039899 -0.051283305 0.046349577 -0.013969110 0.067163780 0.009945401 -0.015131473 0.000259952 -0.001876737 -0.002260066 -0.005319365 -0.008561144 0.000860117 0.005425496 -0.008486278 0.004361505 -0.006450781 -0.004890318 -0.005048818 0.013350493 -0.002670009 0.010661946 -0.009328549 0.012730816 -0.000355499 -0.001380780 0.013364766 -0.003537704 0.008506080 0.011326881 -0.001759791 0.009149467 0.004274814 -0.002772588 0.032499194 -0.031540424 -0.000571817 -0.042032610 -0.009437940 0.007504235 0.000341005 -0.006964043 0.004750497 -0.003946878 -0.007348040 -0.004104753 -0.008712961 0.002389393 -0.000478156 0.005080696 0.008981957 0.000987985 -0.000003509 0.000569659 -0.002034320 -0.000614551 0.001623982 -0.000412332 0.001247600 0.001663480 -0.001349966 -0.001862961 0.000637058 -0.005300248 0.000282388 0.002402114 -0.000445123 -0.000940437 0.002485827 -0.000069116 -0.000545733 0.000881168 0.000239735 -0.000889899 0.000098122 0.001591268 0.004741598 -0.003220198 -0.008565139 0.006007287 -0.003693038 0.006497287 0.001534756 -0.002088051 0.000206467 -0.003031402 -0.003111786 0.001856948 -0.011640526 -0.002258911 0.002389134 -0.007050822 0.000203531 0.000380256 -0.002360483 -0.001140463 0.003848233 0.006429801 0.000954710 0.002520571 0.001361194 0.000583483 -0.002492477 0.002614059 -0.004263778 0.000775090 -0.000106411 0.001568681 0.003770386 -0.004254680 -0.003394378 0.001822783 -0.004899579 0.000081356 -0.001447484 0.001739260 -0.001038479 0.006286533 0.003276672 -0.001102034 0.067163780 0.011754762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -901.784878358423 -901.784901469528 -0.000023111105 -901.784900727984 0.000000741544 -901.784901669905 -0.000000941921 -901.784901706439 -0.000000036534 -901.784901722600 -0.000000016161 -901.784901724601 -0.000000002000 -901.784901724590 0.000000000010 -901.784901724629 -0.000000000039 -901.784901725 9 8.973866494790e+02 -5.185535740979e+03 1.846524672025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -18.785958 -18.780503 -18.743585 -18.731686 -14.047604 -10.016731 -10.008033 -9.953524 -9.944600 -9.943772 -9.939554 -9.928342 -9.909397 -9.906388 -9.901142 -9.900648 -9.899309 -9.886851 -9.879794 -0.989748 -0.979455 -0.909703 -0.901748 -0.885917 -0.741226 -0.720245 -0.712034 -0.686982 -0.681826 -0.645599 -0.612360 -0.594611 -0.582516 -0.563651 -0.523904 -0.513588 -0.498602 -0.475510 -0.470704 -0.449018 -0.439453 -0.422997 -0.418284 -0.407272 -0.400004 -0.395245 -0.390001 -0.386353 -0.379966 -0.374126 -0.373223 -0.364981 -0.356467 -0.344281 -0.343800 -0.339280 -0.333982 -0.325845 -0.323819 -0.314342 -0.308435 -0.303589 -0.295420 -0.286325 -0.283850 -0.281278 -0.274900 -0.270425 -0.238856 -0.228726 -0.221355 -0.205682 -0.181563 -0.059885 -0.036470 0.044758 0.059378 0.069748 0.073590 0.084787 0.087294 0.092172 0.100406 0.104154 0.105951 0.109579 0.116251 0.119270 0.122828 0.126393 0.129476 0.134823 0.154177 0.159268 0.165960 0.167556 0.170217 0.172440 0.176523 0.180022 0.184593 0.189255 0.197307 0.201876 0.204393 0.206492 0.209118 0.219549 0.223712 0.228222 0.229404 0.238218 0.244281 0.253125 0.257604 0.263712 0.266573 0.273644 0.278311 0.278910 0.285684 0.286308 0.295842 0.302838 0.308791 0.313056 0.320189 0.322810 0.329773 0.334212 0.338590 0.342225 0.367875 0.368861 0.371390 0.382726 0.388048 0.396159 0.409622 0.416106 0.418883 0.423520 0.432703 0.434420 0.437841 0.451824 0.464330 0.472397 0.480116 0.489387 0.503103 0.515594 0.540174 0.542693 0.558967 0.561894 0.579075 0.581362 0.609317 0.621014 0.673815 0.688201 0.718273 0.741455 0.761316 0.794976 0.807649 0.834336 0.840834 0.851296 0.869062 0.874280 0.881898 0.886897 0.894250 0.903921 0.917894 0.927096 0.942245 0.956957 0.974057 0.989390 0.999091 1.014051 1.016827 1.022509 1.032556 1.042802 1.072603 1.079502 1.091374 1.095961 1.098121 1.104396 1.113758 1.117789 1.130959 1.139491 1.143377 1.160584 1.188390 1.198971 1.202038 1.252845 1.258063 1.274237 1.293391 1.309261 1.358974 1.373601 1.422113 1.508181 1.549815 1.695507 1.723498 1.769668 1.785251 22.333766 22.476031 22.496309 22.506461 22.541358 22.573585 22.583100 22.608266 22.623817 22.629246 22.648172 22.664963 22.678375 22.739300 31.517889 41.526517 41.537176 41.582633 41.586985 29.115602 29.115633 29.116929 29.117458 22.046530 15.956329 15.956741 15.954717 15.958094 15.959706 15.959716 15.957237 15.953229 15.958155 15.958006 15.958464 15.958480 15.956898 15.956890 2.447785 2.490085 2.784585 2.782523 1.882582 1.483274 1.553150 1.419831 1.546151 1.534433 1.583091 1.441906 1.556607 1.648730 1.507871 1.512453 1.320238 1.623093 1.429525 1.411036 1.343949 1.282139 1.125499 1.089653 1.321911 1.565094 1.460303 1.623544 1.376427 1.484480 1.425454 1.297263 1.564702 1.233939 1.276148 1.372237 1.516701 1.295357 1.295017 1.326934 1.357757 1.344277 1.333641 1.312777 1.201980 1.362279 1.780377 1.711387 1.752417 2.317801 2.397010 2.391649 2.389782 1.889677 1.958163 2.295903 2.122972 1.617142 1.843021 1.245035 1.135899 1.684507 1.526841 1.319568 1.137163 1.327423 1.071381 1.027210 1.118012 1.227461 1.371110 1.208518 1.114782 1.411422 1.624849 1.685960 1.232196 0.897146 1.309738 1.464123 1.158579 1.181393 1.396302 1.228140 1.247779 1.541080 1.449124 1.485296 2.005136 1.517433 1.702829 1.568554 1.328877 1.599666 1.533873 1.429529 1.362601 1.400419 1.446947 1.549196 1.520219 1.529429 1.545675 1.811886 1.320130 1.586686 1.694266 1.545234 1.408957 1.633237 1.870071 1.656882 1.703186 2.015833 2.189445 1.840104 2.171539 2.090154 2.317665 2.047659 2.415053 2.432655 2.307580 1.877567 1.811026 1.767697 2.330934 2.767990 2.539438 2.433674 1.975182 2.445980 1.715828 1.976621 2.130341 1.994256 1.840110 2.597715 1.892842 1.680936 2.219962 2.416908 2.622587 2.562894 2.335292 2.423520 2.586745 2.690002 2.840372 2.708830 2.687018 2.863746 2.831353 2.672513 2.855005 2.879530 2.753521 2.822431 2.807174 2.901260 2.888418 2.868035 2.929291 2.985091 2.869605 2.939281 2.944817 2.766989 2.889496 2.741087 2.647755 2.630630 2.588724 2.610762 2.681972 2.703074 2.655484 2.718448 2.685274 2.694227 2.706103 2.774362 2.669498 2.895238 2.999610 2.949645 3.107437 3.071686 2.821530 3.034007 2.891584 2.915444 3.057380 3.781806 5.048122 5.051194 5.364057 5.360391 57.408445 57.418162 57.407058 57.406870 57.412546 57.401087 57.395438 57.392927 57.383186 57.381483 57.396575 57.383373 57.372066 57.395247 80.070776 105.849485 105.849104 105.839753 105.840560 8.973866494790D+02 PT5132.500S 2018-04-23T03:54:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N 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 -0.243827 -0.276156 -0.229345 -0.261162 -0.045018 -0.378180 -0.398825 -0.371151 -0.407056 -0.497778 -0.426193 -0.218857 0.099032 0.152869 0.172847 -0.261387 -0.256573 -0.678825 -0.691682 0.204863 0.185497 0.207794 0.226795 0.244812 0.207373 0.213385 0.218387 0.213030 0.290929 0.219209 0.233159 0.270416 0.218428 0.225277 0.212663 0.225085 0.222160 0.254676 0.218056 0.230075 0.258598 0.216603 0.00000 -10.01673 -10.00803 -9.95352 -9.94460 -9.94377 -9.93955 -9.92834 -9.90940 -9.90639 -9.90114 -9.90065 -9.89931 -9.88685 -9.87979 -0.98975 -0.97945 -0.90970 -0.90175 -0.88592 -0.74123 -0.72024 -0.71203 -0.68698 -0.68183 -0.64560 -0.61236 -0.59461 -0.58252 -0.56365 -0.52390 -0.51359 -0.49860 -0.47551 -0.47070 -0.44902 -0.43945 -0.42300 -0.41828 -0.40727 -0.40000 -0.39525 -0.39000 -0.38635 -0.37997 -0.37413 -0.37322 -0.36498 -0.35647 -0.34428 -0.34380 -0.33928 -0.33398 -0.32585 -0.32382 -0.31434 -0.30843 -0.30359 -0.29542 -0.28632 -0.28385 -0.28128 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1.09137 1.09596 1.09812 1.10440 1.11376 1.11779 1.13096 1.13949 1.14338 1.16058 1.18839 1.19897 1.20204 1.25284 1.25806 1.27424 1.29339 1.30926 1.35897 1.37360 1.42211 1.50818 1.54982 1.69551 1.72350 1.76967 1.78525 22.33377 22.47603 22.49631 22.50646 22.54136 22.57359 22.58310 22.60827 22.62382 22.62925 22.64817 22.66496 22.67838 22.73930 31.51789 41.52652 41.53718 41.58263 41.58698 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 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 -18.78596 -18.78050 -18.74358 -18.73169 -14.04760 -10.01673 -10.00803 -9.95352 -9.94460 -9.94377 -9.93955 -9.92834 -9.90940 -9.90639 -9.90114 -9.90065 -9.89931 -9.88685 -9.87979 -0.98975 -0.97945 -0.90970 -0.90175 -0.88592 -0.74123 -0.72024 -0.71203 -0.68698 -0.68183 -0.64560 -0.61236 -0.59461 -0.58252 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H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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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 -0.246954 -0.271003 -0.297003 -0.302229 -0.045399 -0.367299 -0.388256 -0.383197 -0.397220 -0.474240 -0.425670 -0.178688 0.050240 0.188948 0.200116 -0.256221 -0.257688 -0.669703 -0.669906 0.206327 0.183780 0.204363 0.218617 0.221012 0.211395 0.211528 0.220946 0.205170 0.316814 0.219383 0.235545 0.269548 0.221106 0.231556 0.216178 0.230362 0.224215 0.243967 0.213743 0.225301 0.250740 0.209778 0.00000 -1.17396604e+00 -3.39278186e-01 -4.18878574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9839 -0.8624 -1.0647 3.2834 -91.6906 -117.3854 -113.8235 -1.2398 -5.1797 6.7168 15.9425 -9.7522 -6.1904 -1.2398 -5.1797 6.7168 2.8491 -20.5671 -34.3275 -1.6799 20.1751 -3.3945 -11.6557 3.8153 -27.7901 9.2805 -4587.0065 -2327.5946 -988.4444 -116.2191 -162.5672 -240.5112 -349.7253 -139.2983 -372.6569 -1090.5342 -955.1516 -530.3234 -97.7831 -82.5300 -79.0149 0 -901.7849017 7.703E-9 2.499E-5 11.8528947,-7.2505204,-4.6023744,-0.9217274,-3.8509715,4.9937659 C01 [X(C14H23N1O4)] -1.173966 -0.3392782 -0.4188786 @ 0.000057405 0.000048446 0.000015792 0.000006204 -0.000031808 -0.000004383 -0.000001685 0.000028603 0.000006622 0.000007978 0.000091789 0.000007248 -0.000044697 0.000014413 -0.000040993 -0.000007429 0.000019834 -0.000012301 0.000002387 -0.000017334 0.000002964 0.000026295 -0.000031945 0.000015718 -0.000026792 0.000032857 -0.000022100 -0.000013826 0.000038911 0.000019003 0.000051401 -0.000064542 0.000031566 -0.000036440 -0.000023380 0.000087172 0.000036179 0.000053497 -0.000047542 -0.000035824 -0.000119127 0.000016362 -0.000022963 -0.000042456 0.000005423 0.000006531 -0.000027598 -0.000038751 0.000006380 -0.000007021 -0.000019451 -0.000025861 0.000004189 0.000014507 0.000010036 0.000015571 0.000006084 0.000002159 0.000012311 -0.000009240 0.000002619 -0.000006246 0.000004034 -0.000007099 0.000008916 -0.000000527 0.000001256 0.000005850 -0.000001012 -0.000013520 -0.000004157 0.000006262 0.000002043 -0.000005029 -0.000015228 0.000000529 -0.000002714 -0.000000520 0.000004624 -0.000000601 0.000006934 -0.000003446 0.000003674 -0.000017189 0.000016067 0.000000428 -0.000019010 -0.000004799 0.000015972 0.000005729 -0.000006791 0.000005712 -0.000007426 0.000002774 -0.000024084 0.000006463 -0.000008445 0.000007103 -0.000016910 0.000008564 0.000005125 -0.000003686 -0.000005659 0.000001420 0.000009513 -0.000009277 0.000002338 0.000008467 0.000005514 0.000003787 -0.000017871 0.000002129 0.000001045 -0.000006924 0.000011328 0.000000524 -0.000006141 -0.000003066 -0.000014897 0.000006700 -0.000006783 -0.000000488 0.000006020 0.000013996 0.000001112 0.000018622 246.15409999999986 AuxInfo=1/0/N:18,19,16,17,6,7,8,9,10,11,12,13,14,15,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(18,19)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:42OOO1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s8;s5s9;s5;s12;s1s3s13;s2s4s13;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000294334 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:18,19,16,17,6,7,8,9,10,11,12,13,14,15,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(18,19)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:42OOO1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s8;s5s9;s5;s12;s1s3s13;s2s4s13;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30914.inp" -scrdir="/scratch/" chk=000294334-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294334 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000071 0.068496 0.026685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.123405e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.8395017603 236 548 236 73 73 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 42 42 42 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 0 246.15409999999986 AuxInfo=1/0/N:18,19,16,17,6,7,8,9,10,11,12,13,14,15,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(18,19)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:42OOO1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s8;s5s9;s5;s12;s1s3s13;s2s4s13;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.775324 0.000000 2.326905 3.794402 0.000000 4.107956 2.332926 4.811865 0.000000 4.354852 4.904737 3.424454 4.114512 0.000000 5.569827 7.096011 5.133969 6.360854 3.056847 0.000000 5.570023 6.607411 5.523713 5.452077 2.925966 1.554085 0.000000 4.395499 6.170489 3.690651 5.897875 2.529511 1.550416 2.599550 0.000000 6.115309 6.567488 5.790313 5.053928 2.546693 2.640292 1.553428 3.440911 0.000000 4.320951 5.584382 3.000301 5.294227 1.485683 2.611737 3.238654 1.547297 3.386756 0.000000 5.737059 6.045568 4.905528 4.757842 1.488642 3.066237 2.621910 3.249545 1.554931 2.508347 0.000000 3.602678 3.626358 3.168493 2.790193 1.362100 4.017101 3.554119 3.399096 3.200590 2.543540 2.438177 0.000000 2.385218 2.397100 2.452994 2.443747 2.549092 4.822775 4.478633 3.911053 4.443862 3.235828 3.812448 1.400835 0.000000 1.398022 2.786824 1.265919 3.751762 3.240880 5.007861 5.070279 3.752748 5.358672 3.252914 4.694895 2.570066 1.480065 0.000000 2.947274 1.399726 3.656867 1.265975 3.754484 6.026762 5.395784 5.285554 5.224562 4.668403 4.755575 2.408314 1.482441 2.571675 0.000000 1.491981 3.894643 2.742199 5.547240 5.487640 6.369190 6.642202 5.056106 7.337757 5.114694 6.919370 4.929103 3.762383 2.456580 4.351213 0.000000 4.078795 1.490435 5.265126 2.740725 6.185454 8.379098 7.722417 7.565307 7.597255 6.999359 7.176930 4.846782 3.770029 4.270660 2.452740 5.064100 0.000000 2.487978 5.214272 3.316332 6.524776 5.693218 5.825173 6.351456 4.554986 7.304899 5.011223 7.041308 5.449067 4.554340 3.263230 5.401744 1.532349 6.432497 0.000000 5.228215 2.489218 5.904932 3.307655 6.701661 9.241285 8.581800 8.415834 8.212753 7.607440 7.597751 5.396150 4.505529 5.110313 3.238255 6.168139 1.532250 7.593637 0.000000 5.970962 7.752369 5.767347 7.125356 4.099347 1.107594 2.175152 2.163972 3.524093 3.531456 4.151773 4.948181 5.593741 5.626262 6.761623 6.619686 9.018000 5.854544 9.995091 0.000000 6.454828 7.857900 5.696893 7.027208 3.351484 1.110546 2.201855 2.196731 2.773269 2.851716 3.023641 4.530725 5.504048 5.732551 6.742733 7.231930 9.155270 6.695844 9.896607 1.771027 0.000000 6.424754 7.464450 6.567627 6.192605 4.014794 2.187289 1.107297 3.496367 2.161361 4.305415 3.526774 4.576903 5.460821 6.062822 6.253669 7.468332 8.489831 7.079571 9.402017 2.348591 2.688003 0.000000 4.693731 5.742625 5.025374 4.704393 2.905382 2.170391 1.107957 2.668756 2.183299 3.322387 3.040223 3.128611 3.787122 4.376057 4.595686 5.823249 6.821896 5.627331 7.794057 2.638462 3.081998 1.769232 0.000000 3.523156 5.510875 3.362078 5.425473 2.850649 2.178113 2.799198 1.108266 3.821891 2.180150 3.790617 3.283097 3.452781 3.166920 4.735917 4.199310 6.876801 3.694606 7.871572 2.518369 3.102716 3.639508 2.420990 0.000000 4.869021 6.910840 3.955223 6.879066 3.450471 2.189703 3.542922 1.108553 4.426757 2.151834 4.163800 4.357848 4.736423 4.289574 6.160421 5.227444 8.349074 4.488398 9.200073 2.438323 2.560500 4.306014 3.685902 1.777459 0.000000 7.196216 7.645049 6.750574 6.046431 3.435194 3.062680 2.194298 4.129397 1.108388 4.118817 2.162526 4.226176 5.516806 6.409565 6.288679 8.381142 8.647624 8.267822 9.200294 3.835981 2.841216 2.391383 3.075854 4.670173 4.982964 0.000000 6.161070 6.239062 6.136975 4.450387 3.028498 3.544938 2.170790 4.240650 1.107220 4.138558 2.188802 3.227222 4.386289 5.507057 4.859187 7.499250 7.097299 7.620148 7.701979 4.329796 3.834989 2.557904 2.381585 4.392767 5.296233 1.775807 0.000000 5.376781 6.526945 3.803050 6.134688 2.092901 2.896248 3.695953 2.180130 3.625648 1.106966 2.586382 3.346229 4.194687 4.245089 5.588993 6.087415 7.925220 5.923105 8.405620 3.830493 2.695339 4.684609 4.060794 3.090123 2.459510 4.098393 4.521914 0.000000 3.754118 5.134254 2.029333 5.293175 2.118621 3.554419 4.197075 2.192077 4.383382 1.101594 3.407231 2.732128 2.983682 2.604075 4.453816 4.375260 6.601295 4.393879 7.180197 4.344093 3.870253 5.269064 4.079833 2.486744 2.496069 5.177587 5.018276 1.786462 0.000000 6.398410 6.917362 5.253625 5.791205 2.093726 3.070600 3.081536 3.302398 2.191659 2.525392 1.104048 3.306618 4.617656 5.287431 5.693114 7.441967 8.115076 7.432721 8.485822 4.142461 2.651749 3.911124 3.732898 4.107169 3.994474 2.360859 3.063570 2.126492 3.473659 0.000000 6.203484 6.016611 5.373770 4.501101 2.127075 4.157629 3.530860 4.294930 2.194190 3.370301 1.105776 2.636936 4.019459 5.108090 4.702474 7.467318 7.006306 7.776106 7.232863 5.230429 4.083220 4.337154 3.843612 4.753009 5.207965 2.634507 2.386446 3.401830 4.098121 1.778344 0.000000 4.377057 3.792412 4.190415 2.269534 2.059934 4.581896 3.780725 4.265391 3.091622 3.468462 2.505751 1.100125 2.082727 3.484222 2.426638 5.791760 4.750667 6.396243 5.173713 5.523987 5.036644 4.675452 3.389827 4.169745 5.288292 4.058071 2.785713 4.129476 3.784208 3.526438 2.314007 0.000000 2.053911 3.946147 3.735524 5.777993 6.359230 7.235335 7.374523 6.011944 8.085421 6.119487 7.759716 5.650450 4.383422 3.267708 4.645528 1.102226 4.851304 2.196776 6.048076 7.432677 8.155260 8.133377 6.465432 5.078675 6.231463 9.153960 8.132561 7.124549 5.422367 8.364303 8.252630 6.397280 0.000000 2.122776 4.058644 2.418016 5.872558 5.633594 6.812240 7.188158 5.381149 7.744944 5.186131 7.114294 5.126380 3.971246 2.560453 4.616271 1.104127 5.254439 2.188283 6.134967 7.159087 7.562608 8.098079 6.461549 4.692442 5.461772 8.767804 7.965369 6.052192 4.277927 7.550232 7.602749 6.030554 1.810520 0.000000 4.123430 2.052495 5.547957 3.737068 6.933332 8.947239 8.383157 8.047540 8.413991 7.589533 8.024671 5.634368 4.417402 4.598754 3.273813 4.834102 1.102449 6.249333 2.196574 9.500055 9.781767 9.134708 7.425644 7.268778 8.747626 9.490222 7.958939 8.557050 7.098460 8.936563 7.945314 5.671574 4.403521 5.035784 0.000000 4.470040 2.121381 5.843931 2.416640 6.262433 8.280480 7.448556 7.650253 7.315027 7.202100 7.097447 4.906849 3.999672 4.724600 2.566209 5.592883 1.104266 6.830970 2.187289 8.885063 9.086200 8.109052 6.522003 6.938502 8.518808 8.340135 6.686822 8.147417 6.960639 8.109823 6.906016 4.634813 5.362724 5.953951 1.810465 0.000000 2.714009 5.403800 3.993910 6.471294 5.798649 5.564043 5.965846 4.513207 7.060233 5.225380 7.033970 5.534855 4.716426 3.662310 5.472206 2.183438 6.539617 1.104039 7.831147 5.457208 6.532792 6.563297 5.172625 3.522397 4.551017 8.013208 7.313181 6.190557 4.815805 7.495835 7.808390 6.396679 2.553440 3.104911 6.370161 6.766907 0.000000 2.799330 5.507046 2.850180 6.601262 5.075419 5.099856 5.826730 3.734242 6.756322 4.183862 6.400005 5.070137 4.392945 3.099273 5.488699 2.180251 6.856110 1.103199 7.909485 5.174295 5.871900 6.610061 5.256850 3.045575 3.523689 7.658730 7.210183 5.004896 3.559789 6.661679 7.196990 6.097697 3.108374 2.506150 6.822281 7.263691 1.797352 0.000000 3.442964 6.053199 4.128499 7.537322 6.726676 6.746137 7.372655 5.469507 8.366031 5.946161 8.081814 6.515372 5.589205 4.234858 6.386595 2.173760 7.194748 1.106174 8.333545 6.689496 7.577798 8.067416 6.679217 4.675125 5.242305 9.305168 8.711422 6.784299 5.267761 8.414212 8.828169 7.475074 2.535281 2.558242 6.882306 7.656064 1.790637 1.790352 0.000000 5.226859 2.720056 5.617453 3.991718 6.840881 9.471001 8.974491 8.502940 8.623219 7.600864 7.846646 5.616627 4.657327 5.023291 3.639241 5.982497 2.183899 7.459370 1.103893 10.243145 10.085831 9.869800 8.223868 8.000566 9.191729 9.614527 8.232598 8.350491 7.038985 8.641544 7.512942 5.557357 5.905384 5.758886 2.551817 3.104762 7.846776 7.741562 8.118326 0.000000 5.524815 2.796601 5.954850 2.835715 6.217982 8.886783 8.148237 8.172131 7.603278 7.268580 6.954880 4.942824 4.310735 5.177516 3.060294 6.625500 2.179304 7.969272 1.102680 9.712880 9.461258 8.964152 7.452094 7.738418 9.018045 8.531182 7.054726 7.989601 6.954000 7.845499 6.468142 4.552506 6.654579 6.597599 3.107552 2.507319 8.183646 8.158587 8.796578 1.795884 0.000000 6.147133 3.443437 6.973681 4.113864 7.743618 10.232233 9.498896 9.452847 9.120045 8.684996 8.579737 6.421426 5.549495 6.152128 4.211703 7.026962 2.173200 8.469600 1.106374 10.962118 10.908507 10.265519 8.683711 8.872685 10.252904 10.091635 8.530935 9.490932 8.275840 9.496158 8.170944 6.119274 6.778543 7.027407 2.536874 2.552985 8.661594 8.864191 9.165880 1.791407 1.790708 0.000000 C14H23NO4 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 0 246.15409999999986 AuxInfo=1/0/N:18,19,16,17,6,7,8,9,10,11,12,13,14,15,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(18,19)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:42OOO1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s8;s5s9;s5;s12;s1s3s13;s2s4s13;s1;s2;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4620844 0.2485153 0.1834589 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= 12880 NPrTT= 64729 LenC2= 11469 LenP2D= 36200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.12D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -901.341499126002 -901.219211865933 0.122287260068 -901.559426757391 -0.340214891457 -901.574552808602 -0.015126051211 -901.719225039938 -0.144672231336 -901.782307531960 -0.063082492022 -901.783440154183 -0.001132622224 -901.784645070738 -0.001204916554 -901.784682276078 -0.000037205340 -901.784688605694 -0.000006329617 -901.784922984363 -0.000234378669 -901.784923314920 -0.000000330557 -901.784923427687 -0.000000112766 -901.784923753313 -0.000000325626 -901.784923826783 -0.000000073470 -901.784923828172 -0.000000001388 -901.784923828679 -0.000000000507 -901.784923828751 -0.000000000071 -901.784923828744 0.000000000007 -901.784923829 19 8.973864616017e+02 -5.185535477338e+03 1.846524590148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 402653184 MDV= 11401674 LenX= 11401674 LenY= 11345537 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730731. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.90D+02 1.42D+01. AX will form 68 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.15D+02 3.28D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.46D-01 3.29D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 7.74D-05 5.18D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 75 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 5.04D-09 7.02D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 4 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.95D-13 9.71D-08. 1 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.90D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 587 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.170 -7.301 183.075 12.596 1.675 132.620 368.113 -27.938 305.304 51.304 20.721 244.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3421.100S 2018-04-23T04:10:23.000+02:00 -18.78597 -18.78051 -18.74359 -18.73168 -14.04762 -10.01674 -10.00803 -9.95352 -9.94460 -9.94377 -9.93956 -9.92836 -9.90939 -9.90638 -9.90115 -9.90065 -9.89930 -9.88685 -9.87979 -0.98975 -0.97945 -0.90971 -0.90175 -0.88592 -0.74123 -0.72024 -0.71204 -0.68698 -0.68182 -0.64560 -0.61236 -0.59461 -0.58252 -0.56365 -0.52390 -0.51359 -0.49860 -0.47551 -0.47071 -0.44902 -0.43945 -0.42300 -0.41828 -0.40727 -0.40001 -0.39525 -0.39000 -0.38635 -0.37997 -0.37413 -0.37323 -0.36498 -0.35646 -0.34428 -0.34380 -0.33928 -0.33398 -0.32585 -0.32382 -0.31434 -0.30843 -0.30359 -0.29542 -0.28632 -0.28385 -0.28128 -0.27490 -0.27043 -0.23886 -0.22873 -0.22135 -0.20568 -0.18156 -0.05989 -0.03647 0.04476 0.05938 0.06974 0.07358 0.08478 0.08729 0.09217 0.10041 0.10417 0.10595 0.10958 0.11626 0.11927 0.12283 0.12640 0.12948 0.13483 0.15417 0.15927 0.16596 0.16755 0.17022 0.17245 0.17652 0.18002 0.18459 0.18925 0.19731 0.20188 0.20440 0.20649 0.20912 0.21955 0.22371 0.22822 0.22940 0.23823 0.24429 0.25313 0.25761 0.26372 0.26659 0.27365 0.27831 0.27890 0.28569 0.28632 0.29583 0.30285 0.30879 0.31306 0.32020 0.32281 0.32977 0.33423 0.33861 0.34226 0.36789 0.36886 0.37141 0.38271 0.38804 0.39616 0.40964 0.41611 0.41891 0.42349 0.43267 0.43439 0.43786 0.45183 0.46435 0.47239 0.48010 0.48941 0.50312 0.51558 0.54018 0.54265 0.55899 0.56187 0.57908 0.58137 0.60929 0.62101 0.67377 0.68819 0.71829 0.74141 0.76129 0.79496 0.80766 0.83433 0.84079 0.85129 0.86906 0.87426 0.88190 0.88689 0.89425 0.90391 0.91788 0.92709 0.94224 0.95694 0.97406 0.98941 0.99909 1.01401 1.01683 1.02251 1.03255 1.04279 1.07261 1.07950 1.09138 1.09597 1.09813 1.10441 1.11378 1.11779 1.13095 1.13949 1.14338 1.16059 1.18839 1.19897 1.20204 1.25287 1.25807 1.27426 1.29338 1.30927 1.35897 1.37359 1.42212 1.50817 1.54983 1.69551 1.72347 1.76968 1.78524 22.33376 22.47603 22.49632 22.50646 22.54135 22.57358 22.58310 22.60826 22.62382 22.62925 22.64817 22.66497 22.67837 22.73930 31.51788 41.52650 41.53718 41.58263 41.58699 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 O O O O N 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 -0.246942 -0.271031 -0.296977 -0.302249 -0.045477 -0.367381 -0.388216 -0.383085 -0.397118 -0.474560 -0.425568 -0.178731 0.050360 0.188752 0.200160 -0.256152 -0.257623 -0.669639 -0.669944 0.206326 0.183784 0.204358 0.218597 0.221044 0.211414 0.211485 0.220898 0.205231 0.316906 0.219363 0.235543 0.269593 0.221084 0.231547 0.216182 0.230343 0.224188 0.243988 0.213717 0.225310 0.250743 0.209775 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 O O O O N C C C C C C C C C C C C C C -0.246942 -0.271031 -0.296977 -0.302249 -0.045477 0.022729 0.034739 0.049373 0.035266 0.047578 0.029338 0.090862 0.050360 0.188752 0.200160 0.196479 0.188902 0.012254 0.015885 0.00000 1.24641409e+00 2.51804518e-01 -2.27585577e-01 2.31169561e+02 -7.30130777e+00 1.83075498e+02 1.25959509e+01 1.67513213e+00 1.32620452e+02 -11.3945 -0.0010 0.0006 0.0009 4.5074 6.4521 24.2646 28.4225 38.7961 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4103 27.2321 38.7786 46.9160 65.2636 69.1930 69.8551 84.2551 97.9292 140.1166 144.2374 150.6053 192.6217 217.5689 224.5495 259.8751 278.0017 284.9973 312.4867 322.7206 331.7968 357.3784 360.4641 397.8897 433.7377 440.4660 479.3440 511.8166 525.6586 578.2974 631.8659 672.9698 710.1910 734.5618 743.0334 749.3316 762.9558 781.8655 810.4858 816.9507 831.4587 852.1277 865.4874 873.9407 904.4782 962.5415 971.7784 976.7026 999.0180 1014.7512 1017.5564 1033.0633 1056.0686 1094.3906 1094.9002 1096.3092 1108.6904 1136.1734 1153.0266 1154.3330 1158.9092 1180.1789 1206.8997 1222.8432 1240.9412 1255.1317 1274.6918 1278.0384 1278.7441 1298.6936 1328.5365 1336.8877 1345.5912 1350.7055 1352.6398 1356.0895 1363.2093 1371.6276 1385.0975 1386.0920 1400.4212 1435.8372 1451.5074 1452.9408 1457.7400 1460.6793 1461.7092 1464.3774 1468.5420 1475.5148 1481.1310 1485.2417 1485.9044 1495.8025 1568.9927 1582.2908 1639.9550 2964.1697 2974.5841 2976.1877 2983.1284 2988.6634 2989.7500 2991.7140 3006.2988 3022.5571 3025.0427 3026.2136 3028.5623 3037.0636 3044.1099 3070.0821 3075.1124 3083.9534 3084.4563 3087.7757 3089.0596 3091.6421 3113.9877 3115.4195 3.7010 3.4381 3.1270 3.1626 3.9392 3.6587 3.3378 5.1255 3.6134 2.6873 3.1364 2.8527 5.6203 1.1881 1.3636 2.6426 2.7783 2.8987 2.5075 2.7401 3.3463 3.1081 3.9572 3.5681 3.1086 5.4909 2.8301 1.9541 3.4740 3.0530 4.6443 5.2709 6.5383 1.6928 2.3801 2.2626 3.5218 2.4287 1.4350 1.5548 3.2249 2.7832 2.0837 2.1181 1.9429 1.9449 1.8536 1.7157 2.6202 2.2427 2.0736 4.4703 2.2902 2.1516 2.1446 2.2436 2.6023 2.4642 1.8577 1.7060 2.9302 1.3602 1.4127 2.0009 1.2824 1.8018 1.1364 1.1201 1.1205 1.5137 1.2514 1.3721 1.3927 1.3355 1.3220 1.3048 1.3756 1.2879 1.2383 1.2359 2.2041 1.5906 1.1207 1.1196 1.0890 1.0458 1.0445 1.0808 1.0893 1.0864 1.0875 1.0520 1.0514 1.1896 7.7147 5.8085 6.3208 1.0631 1.0605 1.0608 1.0635 1.0357 1.0361 1.0656 1.0615 1.1003 1.0586 1.0588 1.0957 1.1006 1.1021 1.1027 1.1029 1.0976 1.0979 1.1030 1.1034 1.0884 1.1063 1.1053 0.0012 0.0015 0.0028 0.0041 0.0099 0.0103 0.0096 0.0214 0.0204 0.0311 0.0384 0.0381 0.1229 0.0331 0.0405 0.1052 0.1265 0.1387 0.1443 0.1681 0.2171 0.2339 0.3029 0.3328 0.3446 0.6277 0.3831 0.3016 0.5656 0.6016 1.0925 1.4065 1.9430 0.5382 0.7742 0.7485 1.2078 0.8748 0.5554 0.6114 1.3135 1.1907 0.9196 0.9532 0.9365 1.0616 1.0313 0.9643 1.5408 1.3606 1.2650 2.8108 1.5049 1.5183 1.5147 1.5888 1.8846 1.8742 1.4551 1.3393 2.3187 1.1162 1.2124 1.7628 1.1635 1.6724 1.0879 1.0779 1.0795 1.5042 1.3013 1.4448 1.4857 1.4355 1.4251 1.4137 1.5061 1.4276 1.3997 1.3990 2.5468 1.9321 1.3912 1.3925 1.3634 1.3146 1.3149 1.3655 1.3841 1.3935 1.4056 1.3673 1.3677 1.5682 11.1895 8.5681 10.0158 5.5035 5.5286 5.5363 5.5761 5.4508 5.4568 5.6191 5.6526 5.9227 5.7074 5.7130 5.9214 5.9810 6.0173 6.1235 6.1448 6.1503 6.1543 6.1963 6.2033 6.1294 6.3208 6.3204 0.4600 1.4430 0.3598 1.4885 2.5630 0.4315 0.2957 0.9902 1.2152 1.1247 1.5986 2.4100 1.5306 3.7116 1.6392 0.6450 1.3715 2.5243 12.1417 1.6998 15.8388 3.6600 7.6213 1.8932 3.5932 0.1409 3.9034 5.0807 0.0795 7.3732 2.3379 15.0371 11.2985 4.0119 6.4607 2.1084 30.0282 1.6881 1.0696 1.0727 2.0058 2.9563 22.1396 1.8157 24.9734 21.8514 11.7353 6.1167 7.1489 7.4976 46.7107 252.2360 61.6133 16.1087 83.9049 55.7959 216.3668 134.4503 76.2320 25.0716 45.4149 72.5107 59.7016 185.7871 4.9482 128.9005 4.0665 4.6469 11.9682 31.5319 1.9117 1.5458 1.8096 19.5005 0.8201 18.2855 1.6379 9.5621 25.4462 20.4766 84.9032 22.7647 28.7934 29.6801 13.8779 12.4152 14.3944 10.9857 21.2231 16.2971 12.0148 10.4347 14.1224 49.2543 411.6487 114.5762 515.5648 37.5325 28.0256 6.8951 35.8660 24.9218 28.1367 35.8211 72.0148 23.8646 32.6314 41.8695 48.5692 37.7401 93.4039 40.4781 9.7896 43.4076 39.4215 1.9084 4.7930 1.6294 35.3135 35.6892 8 8 8 8 7 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 0.05 -0.05 -0.07 -0.01 -0.01 0.00 -0.06 -0.04 -0.02 -0.06 -0.06 0.06 -0.01 -0.04 -0.05 0.05 0.10 0.12 0.10 0.15 0.00 0.00 0.03 0.12 0.05 0.09 -0.10 -0.04 -0.05 0.05 0.02 -0.01 -0.10 -0.01 -0.04 -0.05 -0.01 -0.05 -0.02 -0.01 -0.04 -0.03 -0.03 -0.04 0.01 0.05 -0.04 -0.10 -0.04 0.00 0.05 0.09 -0.06 -0.02 -0.09 0.15 0.14 0.08 0.15 0.19 0.01 0.06 0.14 0.15 0.21 0.02 0.12 0.18 -0.04 0.02 0.06 0.10 -0.04 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