Gaussian 09 GINC-KIMIK2067 CBGUSER 000265917 EM64L-G09RevD.01 27-Feb-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 338.1617999999998 0 1 AuxInfo=1/0/N:17,25,22,23,24,15,16,21,18,19,20,11,12,13,14,10,5,9,6,7,8,4,1,2,3/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:46OOOOO1O1O1O1O1NCCCCCC3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s11;s2s12;s3s10s13;s4s11;s5s10;s16;s1s6;s2s7;s3s8;s4s9;s18;s19;s20;s21;s11;s12;s13;s14;s15;s15;s17;s17;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21483.inp" -scrdir="/scratch/" chk=000265917.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 000265917 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 16 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 17 18 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 12 18 13 19 14 20 15 21 16 18 19 20 21 11 14 16 12 15 26 13 27 14 28 29 30 31 17 32 33 34 22 23 24 25 35 36 37 38 39 40 41 42 43 44 45 46 1.4505 1.391 1.4455 1.396 1.4652 1.3849 1.4478 1.3908 1.218 1.2055 1.204 1.2074 1.2076 1.4989 1.4683 1.4213 1.5474 1.5431 1.1278 1.5408 1.1161 1.5488 1.1187 1.116 1.1052 1.1083 1.4946 1.1046 1.101 1.0997 1.4842 1.4831 1.4842 1.4837 1.1028 1.1027 1.1036 1.1036 1.1029 1.1035 1.1036 1.1016 1.1039 1.1002 1.0987 1.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 15 11 11 14 10 10 10 12 12 15 1 1 1 11 11 13 2 2 2 12 12 14 3 3 3 10 10 13 4 4 4 11 11 30 5 5 10 16 16 16 32 32 33 1 1 6 2 2 7 3 3 8 4 4 9 18 18 18 35 35 36 19 19 19 38 38 39 20 20 20 41 41 42 21 21 21 44 44 45 1 2 3 4 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 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 18 19 20 21 14 16 16 12 15 26 15 26 26 11 13 27 13 27 27 12 14 28 14 28 28 10 13 29 13 29 29 11 30 31 30 31 31 10 17 17 32 33 34 33 34 34 6 22 22 7 23 23 8 24 24 9 25 25 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.1605 118.0901 119.164 117.6218 112.5044 120.3839 124.8317 105.7884 110.7373 109.7798 110.4086 111.1197 108.9852 105.9251 107.0248 109.9613 107.5046 114.346 111.6727 106.6892 106.6722 111.2447 107.2563 112.6054 112.0185 107.636 103.7684 110.0089 106.7374 113.1334 114.92 106.7217 103.0844 110.6109 112.5106 113.1978 110.1837 119.001 123.4656 117.4865 109.515 115.1344 110.896 106.6108 106.6021 107.6649 121.1871 108.2332 130.5793 120.9926 108.023 130.9842 121.048 108.7699 130.1816 121.1705 108.5662 130.2555 110.7761 110.835 112.5809 107.1127 107.6042 107.7011 112.7345 110.8955 110.7388 107.7041 107.4224 107.1015 112.5166 111.1826 110.5989 108.2111 107.0409 107.0457 112.73 111.6415 108.6597 108.9942 106.6738 107.911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 12 12 19 19 19 13 13 20 20 20 14 14 21 21 21 15 15 14 14 14 16 16 16 11 11 11 16 16 16 11 11 14 14 10 10 10 15 15 15 26 26 26 10 10 10 12 12 12 26 26 26 1 1 1 11 11 11 27 27 27 2 2 2 12 12 12 28 28 28 5 5 5 10 10 10 1 1 1 6 6 6 2 2 2 7 7 7 3 3 3 8 8 8 4 4 4 9 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 12 12 18 18 13 13 13 19 19 14 14 14 20 20 15 15 15 21 21 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 13 27 6 22 12 14 28 7 23 10 13 29 8 24 11 30 31 9 25 12 15 26 12 15 26 3 13 29 3 13 29 5 17 5 17 1 13 27 1 13 27 1 13 27 4 30 31 4 30 31 4 30 31 2 14 28 2 14 28 2 14 28 3 10 29 3 10 29 3 10 29 32 33 34 32 33 34 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 -131.9774 113.5353 -7.94 0.6126 -179.5705 126.903 -118.6992 3.7345 1.2174 -178.9165 120.134 -126.972 -3.5422 -4.2876 175.9547 -105.1547 136.1443 18.3782 -14.8308 166.0898 -4.196 115.4435 -124.17 159.4608 -80.8997 39.4868 112.928 2.0495 -125.3192 -49.8709 -160.7493 71.8819 -3.0796 174.5163 158.4567 -23.9475 -109.5508 4.6066 129.1994 130.5938 -115.2488 9.344 9.5413 123.6987 -111.7085 97.8623 -149.7802 -24.0516 -145.3113 -32.9539 92.7748 -22.9965 89.361 -144.9103 -136.0639 109.9347 -13.7473 110.5165 -3.4849 -127.1669 -15.6745 -129.6758 106.6422 133.4234 -113.0346 13.271 -112.5638 0.9782 127.2837 11.4772 125.0192 -108.6753 37.8097 157.8952 -79.5637 -139.6696 -19.5841 102.957 118.5235 -122.7182 -2.0144 -61.6828 57.0756 177.7793 -3.6046 -124.4617 116.779 176.2434 55.3863 -63.373 12.6685 134.234 -106.9826 -167.0598 -45.4943 73.2891 28.202 151.285 -89.82 -150.7659 -27.6829 91.2121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 276 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 15930 LenP2D= 48890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.65D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 110 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00016 0.00039 0.00141 0.00165 0.00289 0.00320 0.00432 0.00479 0.00673 0.00824 0.00976 0.01553 0.01870 0.01997 0.02335 0.02633 0.02789 0.03057 0.03313 0.03783 0.04102 0.04369 0.04417 0.04517 0.04579 0.04927 0.05134 0.05407 0.05611 0.05714 0.05886 0.06039 0.06315 0.06483 0.06544 0.06756 0.07029 0.07229 0.07364 0.07400 0.07544 0.07631 0.07667 0.07755 0.07924 0.07976 0.10218 0.11418 0.12680 0.13928 0.14134 0.14596 0.15385 0.15593 0.15971 0.15976 0.16006 0.16024 0.16042 0.16083 0.16178 0.16212 0.16373 0.16464 0.16731 0.16988 0.17100 0.18497 0.19229 0.19902 0.23082 0.24191 0.24668 0.24761 0.25049 0.25172 0.25398 0.25478 0.25771 0.26127 0.26787 0.27258 0.27677 0.28154 0.28852 0.29588 0.30364 0.30907 0.31514 0.31610 0.32017 0.32072 0.32216 0.32295 0.32643 0.32848 0.32894 0.33044 0.33111 0.33166 0.33215 0.33316 0.33344 0.33373 0.33420 0.33508 0.33595 0.33639 0.33778 0.33815 0.33970 0.34188 0.34359 0.34513 0.34635 0.35147 0.37132 0.38126 0.39390 0.39657 0.40582 0.42775 0.46417 0.46741 0.52082 0.52708 0.82004 0.90159 0.97393 1.00571 1.01307 RFO step: Lambda=-4.78971000D-09. 1 2 3 0.00267831 0.00001534 0.00000000 0.00001487 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.80589 2.66229 2.80013 2.68288 2.85163 2.67131 2.79227 2.66055 2.39402 2.36239 2.35414 2.36001 2.36361 2.83243 2.75033 2.64704 2.91175 2.93117 2.08630 2.91866 2.08342 2.91587 2.07970 2.08511 2.08454 2.08468 2.87384 2.07947 2.08179 2.08923 2.85262 2.85066 2.85526 2.84685 2.08579 2.07702 2.08576 2.08419 2.07701 2.08705 2.08217 2.07823 2.08864 2.08137 2.07857 2.08922 2.02132 2.02241 2.03649 2.04176 1.97505 2.11445 2.18509 1.79565 1.98993 1.90861 1.92370 1.94696 1.89825 1.86542 1.92501 1.90887 1.82927 2.00350 1.92933 1.84882 1.91625 1.91634 1.82744 1.99996 1.95021 1.92591 1.86474 1.86950 1.82840 1.99473 1.97709 1.94280 1.81902 1.92168 1.90811 1.94149 1.92712 2.10290 2.12652 2.05365 1.88059 1.98869 1.91316 1.90927 1.88408 1.88560 2.13747 1.92239 2.22332 2.13435 1.91878 2.23002 2.15277 1.91929 2.21109 2.14671 1.91919 2.21703 1.91906 1.91617 1.92261 1.91939 1.86981 1.91634 1.92705 1.91387 1.91680 1.92233 1.87471 1.90867 1.93462 1.91422 1.90798 1.93083 1.87895 1.89643 1.94127 1.92430 1.87023 1.93363 1.88539 1.90725 -2.90327 1.40086 -0.72452 -0.00538 3.13287 2.66999 -1.64907 0.50160 0.01679 -3.11690 2.25163 -2.05344 0.07038 -0.06956 3.06397 -1.72727 2.50106 0.43418 -0.13357 2.98545 -0.24264 1.84030 -2.31383 2.76546 -1.43479 0.69427 1.90509 -0.09613 -2.27013 -1.09666 -3.09788 1.01131 -0.00347 -3.12832 2.98781 -0.13704 -1.56469 0.47865 2.59856 2.59011 -1.64974 0.47017 0.47947 2.52280 -1.64047 1.46821 -2.81480 -0.68196 -2.80608 -0.80590 1.32694 -0.66655 1.33363 -2.81672 -2.80425 1.45369 -0.68897 1.47689 -0.54835 -2.69102 -0.69103 -2.71627 1.42425 2.65802 -1.58151 0.60365 -1.64720 0.39645 2.58161 0.52741 2.57106 -1.52697 0.48920 2.61108 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-0.00016 0.00019 0.00002 0.00004 0.00027 -0.00005 0.00010 -0.00001 0.00000 -0.00008 -0.00006 0.00001 0.00001 0.00004 -0.00011 0.00000 0.00001 -0.00002 0.00000 0.00005 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00013 -0.00006 -0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00002 0.00007 0.00008 -0.00003 -0.00007 -0.00006 0.00005 -0.00005 -0.00004 0.00000 0.00002 0.00003 -0.00008 -0.00004 -0.00007 0.00005 0.00010 0.00003 0.00000 -0.00005 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00003 -0.00001 0.00001 0.00002 -0.00004 -0.00010 0.00014 0.00003 -0.00012 0.00009 0.00004 0.00002 -0.00006 0.00001 0.00001 -0.00002 -0.00005 0.00004 0.00000 -0.00007 0.00003 0.00006 -0.00043 0.00000 0.00041 -0.00039 -0.00025 0.00067 0.00001 -0.00004 0.00006 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2.79237 2.66054 2.39402 2.36231 2.35408 2.36002 2.36362 2.83247 2.75022 2.64704 2.91175 2.93116 2.08630 2.91870 2.08344 2.91584 2.07971 2.08510 2.08454 2.08468 2.87383 2.07947 2.08180 2.08923 2.85260 2.85067 2.85528 2.84686 2.08580 2.07703 2.08575 2.08433 2.07695 2.08697 2.08217 2.07825 2.08862 2.08137 2.07857 2.08922 2.02131 2.02242 2.03645 2.04178 1.97503 2.11446 2.18509 1.79566 1.98990 1.90858 1.92371 1.94700 1.89827 1.86543 1.92507 1.90895 1.82924 2.00344 1.92927 1.84886 1.91620 1.91630 1.82744 1.99998 1.95024 1.92583 1.86470 1.86943 1.82845 1.99484 1.97712 1.94281 1.81896 1.92167 1.90813 1.94152 1.92713 2.10291 2.12653 2.05362 1.88060 1.98863 1.91319 1.90926 1.88409 1.88562 2.13743 1.92229 2.22346 2.13438 1.91867 2.23011 2.15281 1.91931 2.21103 2.14672 1.91921 2.21701 1.91901 1.91621 1.92261 1.91932 1.86984 1.91640 1.92662 1.91388 1.91721 1.92194 1.87446 1.90934 1.93462 1.91418 1.90804 1.93074 1.87905 1.89639 1.94127 1.92430 1.87023 1.93362 1.88539 1.90726 -2.90342 1.40071 -0.72469 -0.00526 3.13304 2.66949 -1.64958 0.50106 0.01632 -3.11796 2.25173 -2.05333 0.07045 -0.06957 3.06403 -1.72712 2.50122 0.43437 -0.13350 2.98548 -0.24270 1.84024 -2.31391 2.76533 -1.43491 0.69412 1.90509 -0.09607 -2.27021 -1.09658 -3.09775 1.01130 -0.00347 -3.12831 2.98773 -0.13711 -1.56475 0.47866 2.59843 2.59008 -1.64970 0.47007 0.47939 2.52280 -1.64062 1.46799 -2.81507 -0.68219 -2.80629 -0.80617 1.32670 -0.66671 1.33342 -2.81689 -2.80422 1.45376 -0.68895 1.47688 -0.54832 -2.69103 -0.69090 -2.71611 1.42437 2.65803 -1.58158 0.60376 -1.64716 0.39641 2.58175 0.52748 2.57105 -1.52680 0.48893 2.61077 -1.55720 -2.66965 -0.54781 1.56741 1.02425 3.13808 -1.03257 -2.12085 -0.00701 2.10551 -0.90790 -3.02839 1.15592 2.24151 0.12102 -1.97786 0.71198 2.84895 -1.35667 -2.43794 -0.30097 1.77660 0.64739 2.79956 -1.40965 -2.51796 -0.36579 1.70818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.023219 0.002678 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.728289e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 17 18 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 12 18 13 19 14 20 15 21 16 18 19 20 21 11 14 16 12 15 26 13 27 14 28 29 30 31 17 32 33 34 22 23 24 25 35 36 37 38 39 40 41 42 43 44 45 46 1.4848 1.4088 1.4818 1.4197 1.509 1.4136 1.4776 1.4079 1.2669 1.2501 1.2458 1.2489 1.2508 1.4989 1.4554 1.4008 1.5408 1.5511 1.104 1.5445 1.1025 1.543 1.1005 1.1034 1.1031 1.1032 1.5208 1.1004 1.1016 1.1056 1.5095 1.5085 1.5109 1.5065 1.1038 1.0991 1.1037 1.1029 1.0991 1.1044 1.1018 1.0998 1.1053 1.1014 1.0999 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 14 15 11 11 14 10 10 10 12 12 15 1 1 1 11 11 13 2 2 2 12 12 14 3 3 3 10 10 13 4 4 4 11 11 30 5 5 10 16 16 16 32 32 33 1 1 6 2 2 7 3 3 8 4 4 9 18 18 18 35 35 36 19 19 19 38 38 39 20 20 20 41 41 42 21 21 21 44 44 45 1 2 3 4 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 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 18 19 20 21 14 16 16 12 15 26 15 26 26 11 13 27 13 27 27 12 14 28 14 28 28 10 13 29 13 29 29 11 30 31 30 31 31 10 17 17 32 33 34 33 34 34 6 22 22 7 23 23 8 24 24 9 25 25 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.8131 115.8758 116.6823 116.9843 113.1621 121.1489 125.1966 102.8831 114.0149 109.3553 110.2197 111.5528 108.7618 106.8805 110.2948 109.3699 104.8094 114.7923 110.5427 105.9294 109.7929 109.7982 104.7049 114.5894 111.739 110.3466 106.8418 107.1144 104.7596 114.2899 113.2789 111.3144 104.222 110.1044 109.3268 111.2389 110.416 120.4871 121.8404 117.6653 107.7499 113.9434 109.6159 109.3929 107.9499 108.0371 122.468 110.145 127.3866 122.2895 109.9383 127.7704 123.3449 109.967 126.6863 122.9974 109.9616 127.0265 109.9541 109.7885 110.1576 109.973 107.1322 109.7983 110.4119 109.6569 109.8245 110.1417 107.4127 109.3586 110.8453 109.677 109.3192 110.6283 107.6557 108.6576 111.2268 110.2544 107.156 110.7886 108.0248 109.2773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 12 12 19 19 19 13 13 20 20 20 14 14 21 21 21 15 15 14 14 14 16 16 16 11 11 11 16 16 16 11 11 14 14 10 10 10 15 15 15 26 26 26 10 10 10 12 12 12 26 26 26 1 1 1 11 11 11 27 27 27 2 2 2 12 12 12 28 28 28 5 5 5 10 10 10 1 1 1 6 6 6 2 2 2 7 7 7 3 3 3 8 8 8 4 4 4 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 12 12 12 18 18 13 13 13 19 19 14 14 14 20 20 15 15 15 21 21 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 11 13 27 6 22 12 14 28 7 23 10 13 29 8 24 11 30 31 9 25 12 15 26 12 15 26 3 13 29 3 13 29 5 17 5 17 1 13 27 1 13 27 1 13 27 4 30 31 4 30 31 4 30 31 2 14 28 2 14 28 2 14 28 3 10 29 3 10 29 3 10 29 32 33 34 32 33 34 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 -166.3449 80.2635 -41.5119 -0.308 179.5003 152.9793 -94.4846 28.7395 0.9618 -178.5855 129.0089 -117.6534 4.0324 -3.9855 175.5525 -98.9651 143.3004 24.8769 -7.6528 171.0539 -13.9024 105.4413 -132.5725 158.4489 -82.2074 39.7789 109.1534 -5.508 -130.0691 -62.8339 -177.4952 57.9436 -0.1987 -179.2394 171.189 -7.8516 -89.6503 27.4244 148.8864 148.4022 -94.5232 26.9389 27.4714 144.5461 -93.9919 84.1221 -161.2761 -39.0736 -160.7764 -46.1747 76.0278 -38.1904 76.4114 -161.3861 -160.6714 83.2904 -39.4752 84.6198 -31.4183 -154.184 -39.5929 -155.6311 81.6033 152.2936 -90.614 34.5863 -94.3776 22.7149 147.9151 30.2183 147.3107 -87.489 28.0291 149.6036 -89.2037 -152.944 -31.3695 89.8231 58.6163 179.736 -59.231 -121.5872 -0.4675 120.5655 -51.389 -172.9278 66.8775 129.0951 7.5563 -112.6384 40.8394 163.2864 -77.6757 -139.6418 -17.1948 101.843 37.0897 160.4002 -80.7704 -144.269 -20.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.1617999999998 AuxInfo=1/0/N:17,25,22,23,24,15,16,21,18,19,20,11,12,13,14,10,5,9,6,7,8,4,1,2,3/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:46OOOOO1O1O1O1O1NCCCCCC3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s11;s2s12;s3s10s13;s4s11;s5s10;s16;s1s6;s2s7;s3s8;s4s9;s18;s19;s20;s21;s11;s12;s13;s14;s15;s15;s17;s17;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.503353 0.000000 3.715969 3.463787 0.000000 4.387557 5.321699 5.558157 0.000000 4.659367 5.590688 3.937630 3.002543 0.000000 2.263827 4.068667 5.682734 5.333535 6.561898 0.000000 4.309260 2.264802 4.063390 7.354937 7.246535 4.643428 0.000000 5.832723 4.333342 2.258479 6.922621 5.114687 7.578027 4.785837 0.000000 6.049245 5.878087 5.935000 2.265238 3.179303 7.156437 8.057035 6.579757 0.000000 3.303061 3.333589 2.367785 3.259107 2.276437 5.108605 5.030411 3.739736 3.659751 0.000000 2.393794 3.374901 3.399082 2.400658 2.779978 3.936158 5.154442 5.092338 3.684401 1.498892 0.000000 1.450514 2.396348 3.367649 3.685069 4.213034 2.711185 3.883806 5.171582 5.028197 2.429685 1.547427 0.000000 2.405542 1.445465 2.371840 4.786793 4.606206 3.709966 2.707632 3.908759 5.604084 2.421668 2.490530 1.540763 0.000000 3.374926 2.402619 1.465198 4.567815 3.619545 5.070556 3.770755 2.734012 4.872830 1.468329 2.467275 2.487646 1.548765 0.000000 3.581976 3.911084 4.712364 1.447831 3.313897 4.444160 6.001480 6.043175 2.715006 2.503187 1.543138 2.537948 3.544170 3.521788 0.000000 4.400924 4.696332 2.937892 3.469713 1.218029 6.344583 6.302081 3.939786 3.402643 1.421259 2.534096 3.755379 3.776182 2.561227 3.266003 0.000000 5.588364 5.258784 3.068054 4.809888 2.392734 7.562229 6.670800 3.169421 4.164820 2.492917 3.882703 4.892791 4.494971 2.998441 4.540703 1.494603 0.000000 1.391014 4.183525 4.995932 5.179631 5.925407 1.205521 4.663207 7.065772 7.040919 4.626971 3.545163 2.437904 3.414852 4.635374 4.412860 5.751064 6.968545 0.000000 4.311289 1.396021 4.168883 6.691045 6.880552 4.527231 1.203961 4.767938 7.248913 4.608871 4.689655 3.515139 2.436911 3.458442 5.275071 5.933938 6.344304 4.731171 0.000000 5.072571 4.274714 1.384902 6.684796 4.758958 6.966586 4.552823 1.207435 6.702584 3.435341 4.670186 4.678172 3.493842 2.458134 5.859968 3.679845 3.205816 6.309720 4.736244 0.000000 5.555882 6.083604 5.984358 1.390841 2.827972 6.668963 8.192418 7.001591 1.207577 3.656589 3.330117 4.759713 5.603692 5.031397 2.428557 3.401102 4.476227 6.477072 7.478504 6.917629 0.000000 2.330177 5.457955 5.615591 6.147154 6.553118 2.446210 5.573361 7.796488 8.100749 5.564491 4.589081 3.698557 4.515152 5.595483 5.602783 6.500675 7.694513 1.484205 5.883209 6.875828 7.415680 0.000000 5.525757 2.330158 5.439941 7.309441 7.830847 5.362419 2.447706 5.672592 7.647101 5.582382 5.627400 4.563736 3.693261 4.545341 5.862157 6.881618 7.225626 5.817946 1.483098 5.885082 8.021407 7.071269 0.000000 5.647118 5.442984 2.333119 7.710986 5.538883 7.616846 5.278659 2.443999 7.898577 4.556111 5.658705 5.602210 4.511709 3.719781 6.998172 4.640062 4.171635 6.804878 5.736566 1.484166 7.984206 7.071558 6.989478 0.000000 6.345593 7.399131 6.894837 2.334485 3.210872 7.524644 9.417286 8.008900 2.444397 4.701589 4.345140 5.815822 6.754865 6.153685 3.681050 4.156408 5.192581 7.216659 8.791415 7.819384 1.483679 7.939899 9.423952 8.719407 0.000000 2.385160 4.364724 3.809387 2.398051 2.533589 4.101498 5.916580 5.703792 4.037301 2.159321 1.127781 2.219019 3.290025 3.248001 2.187580 2.716242 4.178136 3.486185 5.603995 5.110435 3.376437 4.231096 6.637141 5.872815 4.027734 0.000000 2.110711 2.415610 4.362858 3.835771 5.026802 2.242086 3.997669 5.973566 5.230638 3.286692 2.250392 1.116125 2.211302 3.322939 2.589166 4.622130 5.759620 2.499270 3.435565 5.606392 4.997368 3.953622 4.206293 6.598070 6.128314 2.959580 0.000000 2.438382 2.124288 2.361339 5.696360 5.261562 3.758329 2.253278 4.025952 6.633277 3.231604 3.319777 2.224945 1.118659 2.224668 4.537214 4.451237 5.071102 3.296165 2.516333 3.391935 6.559209 4.136309 3.968980 4.101356 7.612403 3.879460 2.904189 0.000000 4.392604 2.477217 2.124008 5.081509 4.174389 5.866652 3.893314 2.277376 4.932753 2.165451 3.281310 3.335373 2.258505 1.116048 3.987863 3.010029 3.018474 5.578372 3.409797 2.528021 5.346991 6.621488 4.234114 3.980196 6.572544 4.178313 3.955256 2.952621 0.000000 3.590761 4.018510 5.430470 2.010525 4.346578 3.856369 6.035966 6.845263 3.526969 3.422856 2.215554 2.634427 3.847153 4.217460 1.105211 4.327860 5.609704 4.082845 5.273175 6.635412 3.174867 5.357936 5.739436 7.751793 4.314909 2.756649 2.240744 4.782977 4.694130 0.000000 4.364106 3.777422 4.781476 2.110525 3.562943 5.197139 6.004676 5.708072 2.273011 2.587865 2.226438 3.103407 3.704292 3.445668 1.108316 3.284582 4.285751 5.250929 5.141379 5.748885 2.516505 6.513434 5.538077 7.030161 3.967759 3.075627 3.102540 4.795551 3.593495 1.815249 0.000000 6.491452 6.145188 4.172387 4.994405 2.621509 8.410503 7.684463 4.045482 3.931200 3.320098 4.576321 5.748928 5.477133 4.001348 4.960067 2.134676 1.104556 7.854582 7.274970 4.228381 4.353447 8.594917 8.044773 5.133923 4.920611 4.813829 6.542240 6.126671 3.908439 6.059770 4.610890 0.000000 5.772583 4.756763 2.924665 5.258931 3.292412 7.608268 6.121661 2.415250 4.467955 2.658969 4.134733 4.908014 4.235552 2.696108 4.723897 2.200864 1.100966 7.123028 5.738323 2.816668 4.980763 7.968081 6.506430 4.023336 5.907906 4.677363 5.689710 4.837054 2.332987 5.732017 4.277676 1.768459 0.000000 5.822558 5.781626 2.967226 5.599224 2.873263 7.937890 6.887314 3.065034 5.167946 3.113174 4.472849 5.358588 4.862481 3.406221 5.364639 2.148395 1.099686 7.212219 6.746545 2.873436 5.346724 7.756982 7.757772 3.488611 5.897062 4.601957 6.332030 5.218166 3.553526 6.407396 5.241802 1.767334 1.776575 0.000000 3.073886 5.747896 6.034343 7.150543 7.471903 2.842412 5.431114 8.127596 9.038147 6.308791 5.446576 4.364073 4.920835 6.115820 6.489682 7.308970 8.403940 2.140175 5.914606 7.194224 8.417438 1.102840 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6.407128 4.030477 4.364876 4.068170 5.172838 4.838904 7.650914 6.218487 7.604988 7.552597 8.139262 7.781933 0.000000 6.412156 3.114616 5.789906 8.169175 8.443815 6.394904 2.816362 5.624038 8.300993 6.199191 6.451959 5.466090 4.400753 5.034072 6.732502 7.408361 7.546426 6.777339 2.140772 5.983784 8.774438 7.965049 1.102942 7.051906 10.191976 7.474060 5.224026 4.578912 4.546024 6.708061 6.310739 8.349690 6.715804 8.027449 7.929755 8.848803 8.297762 1.781781 0.000000 5.820234 3.062459 6.281731 7.821139 8.604028 5.225176 2.853861 6.698065 8.353072 6.373674 6.206688 4.999869 4.346485 5.411834 6.383830 7.728374 8.190454 5.850436 2.139271 6.817528 8.646703 7.076854 1.103538 7.839267 10.028529 7.160367 4.464911 4.518467 5.228894 6.081556 6.164550 9.021083 7.526989 8.717868 6.998000 7.843145 7.617913 1.779056 1.774856 0.000000 5.124385 5.614009 2.384117 7.440278 5.270818 7.175512 5.471058 3.307121 7.897143 4.476578 5.385245 5.334852 4.472219 3.847774 6.829868 4.549262 4.368156 6.246079 5.988762 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6.500552 4.585686 1.245760 4.496503 5.609817 4.291508 4.443593 3.687067 2.459153 3.303671 4.551163 5.509036 5.907046 5.100003 0.000000 4.534197 4.510692 1.413599 6.812011 5.127975 5.690203 4.191454 1.248866 6.478326 3.556522 4.742594 4.528214 3.495753 2.488200 5.931540 3.944273 3.426745 5.197133 4.728770 0.000000 5.790800 5.074337 5.987602 1.407903 2.933085 7.445865 7.183695 6.940676 1.250771 3.577978 3.378001 4.777034 5.243086 4.785589 2.460364 3.376524 4.456801 7.071964 6.258312 6.934174 0.000000 2.393396 5.699235 4.644760 7.018095 6.635384 2.476530 6.345100 6.810361 8.426598 5.331983 4.796855 3.770338 4.466016 5.144056 6.053244 6.252251 7.114151 1.509540 6.486686 5.720896 8.106623 0.000000 6.022439 2.398297 5.708307 6.267082 7.333901 5.675999 2.475794 5.703516 5.749519 5.312428 5.330465 4.752690 3.772136 4.552942 5.005768 6.445410 6.871970 6.318425 1.508503 6.102061 6.494064 7.769293 0.000000 5.073938 5.786035 2.395809 7.978710 6.052457 6.128585 5.266779 2.469263 7.842213 4.728202 5.790383 5.459832 4.614082 3.801318 7.132405 5.000973 4.446083 5.516276 5.968681 1.510938 8.186849 5.657126 7.402091 0.000000 6.828748 6.553036 7.080017 2.387441 3.330460 8.637608 8.651317 8.058716 2.470486 4.711773 4.523546 6.006307 6.604092 6.036656 3.760892 4.167994 5.144516 8.144937 7.755081 8.007229 1.506489 9.026607 7.991843 9.159099 0.000000 2.477304 4.125697 3.903754 2.587537 2.584286 4.538797 6.067730 5.882511 4.153625 2.135956 1.104025 2.200651 3.356039 3.271302 2.174026 2.703214 4.169311 3.811375 5.506458 5.256659 3.589690 4.604678 6.415760 6.110584 4.423214 0.000000 2.122746 2.509057 4.234792 3.992668 5.060969 2.481608 4.353645 6.011195 5.237151 3.332244 2.239274 1.102500 2.189974 3.390707 2.640185 4.634616 5.819680 2.604932 3.716996 5.502310 5.082586 4.037775 4.550009 6.432744 6.332416 2.828631 0.000000 2.669620 2.124023 2.506214 5.699334 5.559133 2.792611 2.367773 3.821211 6.052973 3.291868 3.412700 2.238567 1.100530 2.202261 4.340894 4.588254 5.117238 2.895781 2.550621 3.343198 6.339754 4.104213 4.006707 4.236145 7.686024 4.191784 2.733922 0.000000 4.189617 2.607476 2.115320 4.947237 4.129750 5.358147 3.190714 2.253808 4.316059 2.157980 3.307409 3.383358 2.223527 1.103392 3.995863 2.912044 2.900123 5.121752 3.077546 2.478612 4.958719 6.170096 4.193718 3.969687 6.242798 4.187567 4.197711 2.770893 0.000000 3.800536 3.453276 5.427989 2.049638 4.345446 4.751927 5.767644 6.977954 3.682802 3.469732 2.180664 2.661949 3.659877 4.230430 1.103092 4.354694 5.738245 4.689237 4.788559 6.679405 3.250938 5.930445 5.128643 7.814101 4.409151 2.612220 2.319196 4.599032 4.819577 0.000000 4.316751 2.648658 4.762006 2.126240 3.836754 5.413529 4.899361 5.794973 2.357416 2.702461 2.205145 2.931996 3.166664 3.322799 1.103167 3.519366 4.629838 5.358854 3.873278 5.779603 2.552878 6.669143 4.147936 7.115216 4.031603 3.082893 3.021567 4.236176 3.547822 1.811843 0.000000 6.152079 5.974167 4.247252 5.045537 2.576608 8.169270 7.017366 4.352979 4.070900 3.352080 4.625495 5.722706 5.440092 3.979920 5.192178 2.131667 1.100409 7.465779 6.768392 4.441825 4.409285 8.087990 7.597523 5.391676 4.830362 4.799095 6.673776 6.168992 3.830596 6.275482 5.121144 0.000000 5.429918 4.670248 2.997425 5.217083 3.315230 7.130708 5.346779 2.679817 4.180343 2.697210 4.176416 4.880271 4.176868 2.668657 4.858149 2.210466 1.101634 6.597644 5.240382 2.990359 4.793874 7.367513 6.165822 4.218898 5.679391 4.690846 5.833953 4.777591 2.225207 5.899963 4.565118 1.797092 0.000000 5.197044 5.667535 2.931497 5.612889 2.960844 7.189691 6.403543 3.358840 5.159665 3.013135 4.372883 5.116545 4.760721 3.275061 5.410364 2.159611 1.105573 6.386088 6.412586 3.059919 5.392454 6.814012 7.528298 3.749999 5.999817 4.492416 6.186494 5.246984 3.374924 6.396647 5.469745 1.784112 1.786090 0.000000 2.649555 5.881988 4.106866 7.282748 6.438682 3.184355 6.325562 6.209060 8.490435 5.184291 4.952490 4.059863 4.509093 4.902996 6.359730 5.971360 6.639672 2.152720 6.607823 5.042390 8.240368 1.103755 7.994257 4.771170 9.136290 4.764824 4.574504 4.086514 5.891386 6.420254 6.919795 7.624754 6.900398 6.195896 0.000000 3.340154 6.304861 5.485248 7.955777 7.717066 2.641038 6.714012 7.517237 9.373499 6.317294 5.754211 4.587677 5.175212 6.001840 6.925046 7.298966 8.124902 2.147131 6.940772 6.449757 9.079299 1.099113 8.185074 6.285417 10.036464 5.624447 4.684157 4.654391 6.976182 6.702161 7.495631 9.122958 8.311084 7.812744 1.804188 0.000000 2.657410 6.248476 5.199747 6.819177 6.478379 3.181808 7.185505 7.476296 8.447319 5.521467 4.831577 4.061606 5.039755 5.616154 6.039599 6.306743 7.293973 2.155288 7.193496 6.370663 7.970226 1.103738 8.415732 6.330447 8.742464 4.401100 4.296417 4.879753 6.695502 5.866557 6.803725 8.184759 7.692671 7.002581 1.776022 1.802245 0.000000 6.294675 2.603738 5.854571 5.721847 6.890769 6.297252 3.221375 5.771355 4.921044 5.087770 5.167442 4.912412 4.030560 4.543326 4.624980 6.072314 6.488548 6.802415 2.156966 6.264663 5.763110 8.262710 1.102908 7.669892 7.232049 6.256641 4.780022 4.512371 4.077275 4.866134 3.631934 7.088719 5.791498 7.269468 8.462833 8.788872 8.814452 0.000000 6.896763 3.342919 6.303642 7.319706 8.236043 6.401266 2.645082 5.958459 6.632876 6.188126 6.337561 5.709581 4.589704 5.283740 6.078484 7.275446 7.533869 7.098943 2.144545 6.486217 7.464174 8.503764 1.099105 7.731245 8.952639 7.428111 5.545193 4.646421 4.791684 6.227247 5.194838 8.253228 6.722547 8.151880 8.674659 8.848090 9.229729 1.805344 0.000000 6.053903 2.715734 6.294928 6.309077 7.738158 5.433889 3.136645 6.594493 6.113895 5.751552 5.479606 4.789022 4.094884 5.127662 5.022189 6.962238 7.576556 6.216233 2.150665 6.852559 6.708153 7.699975 1.104421 8.097558 8.189201 6.510999 4.334984 4.318367 4.963006 4.904656 4.275402 8.311895 6.973730 8.230659 8.072578 8.039396 8.301593 1.779094 1.797923 0.000000 4.832043 6.188149 2.539141 7.801160 5.669079 6.155230 6.012520 3.263873 7.879033 4.656234 5.639058 5.432621 4.879876 4.024089 7.078447 4.777352 4.333843 5.348776 6.587524 2.163750 8.068557 5.279560 8.039429 1.101839 8.914111 5.760317 6.451866 4.608769 4.404999 7.752563 7.220371 5.236721 4.384775 3.474377 4.314210 5.987052 5.808327 8.259447 8.479652 8.664505 0.000000 6.158520 6.591030 3.325855 8.789778 6.712608 7.185208 5.873713 2.645159 8.431752 5.539104 6.718622 6.473327 5.534967 4.614496 8.000967 5.651475 4.832554 6.609192 6.642322 2.147420 8.864066 6.726689 8.011293 1.099754 9.794768 7.058655 7.449489 5.171793 4.574517 8.743442 7.906071 5.654342 4.517677 4.095309 5.810226 7.319725 7.396555 8.243335 8.235214 8.792349 1.810336 0.000000 5.000809 5.799167 2.797836 8.436366 6.782936 5.655435 5.019046 3.065651 8.451140 5.229298 6.099511 5.489934 4.621752 4.164005 7.450959 5.731785 5.362492 5.157825 5.858113 2.146972 8.778841 5.235514 7.326815 1.105259 9.832453 6.451430 6.356841 4.000001 4.410719 8.008626 7.442792 6.362815 5.091237 4.739294 4.366005 5.701019 6.042233 7.747954 7.601326 7.948119 1.781675 1.791305 0.000000 7.054458 7.010209 7.744601 2.516008 4.030427 8.771400 9.220214 8.914559 3.283765 5.345043 4.865264 6.281522 7.077708 6.698117 3.985104 4.950177 6.071050 8.301977 8.269039 8.779316 2.164287 9.156267 8.456412 9.894767 1.101416 4.636792 6.463184 8.151930 7.013277 4.379793 4.418702 5.828894 6.637045 6.868075 9.374894 10.132571 8.774581 7.735283 9.462285 8.517849 9.602488 10.597989 10.505498 0.000000 7.780240 7.145506 7.745635 3.316011 4.068699 9.554183 9.150731 8.456255 2.666371 5.432332 5.417445 6.881009 7.320203 6.667420 4.587960 4.798506 5.533845 9.103753 8.239945 8.545308 2.150966 10.024945 8.352148 9.747209 1.099932 5.424678 7.210651 8.407977 6.711732 5.267053 4.647247 5.053955 5.978249 6.454133 10.097636 11.036264 9.784542 7.492538 9.248458 8.610749 9.561416 10.297489 10.473238 1.811885 0.000000 6.630273 6.812014 6.744492 2.787434 2.674191 8.631825 8.824963 7.795825 3.014684 4.506450 4.472294 6.008700 6.628381 5.897600 4.082993 3.713556 4.634538 7.994410 8.045584 7.650450 2.115269 8.727391 8.466535 8.684021 1.105567 4.192806 6.487095 7.666933 6.175478 4.817945 4.482590 4.251863 5.343804 5.365487 8.738489 9.778453 8.398125 7.773924 9.420878 8.728565 8.336801 9.295367 9.414587 1.785768 1.798628 0.000000 0.2378773 0.1620769 0.1559140 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= 283 283 283 283 283 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 16060 LenP2D= 49424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.89D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 282 282 283 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1313.76161595920 -1313.50247065119 0.259145308009 -1314.12931602293 -0.626845371742 -1314.21795055460 -0.088634531668 -1314.37960853562 -0.161657981021 -1314.38849190509 -0.008883369465 -1314.38947347998 -0.000981574887 -1314.38969695164 -0.000223471665 -1314.38970557415 -0.000008622507 -1314.38994406929 -0.000238495144 -1314.38994513173 -0.000001062438 -1314.38994285581 0.000002275918 -1314.38994701604 -0.000004160223 -1314.38994712824 -0.000000112203 -1314.38994713049 -0.000000002252 -1314.38994713082 -0.000000000332 -1314.38994713086 -0.000000000036 -1314.38994713096 -0.000000000099 -1314.38994713 18 1.310052981478e+03 -7.987173725626e+03 2.909143157766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13464652e+00 -4.17465162e-03 -4.70312637e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 8 8 8 7 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 -0.004288933 -0.015200544 -0.009308711 0.014561905 0.007002739 0.009322597 -0.005024965 -0.000877024 -0.018365818 0.005818965 0.003286925 -0.016994812 0.046303609 -0.013165991 -0.049071718 0.010632633 0.066782070 0.019011508 -0.065588903 -0.010750330 -0.022851246 0.008298188 -0.009700566 0.068179281 0.006176496 -0.016324064 0.065115193 -0.005983968 0.005009954 -0.000196967 0.002140944 -0.000222773 0.003939133 0.002568188 -0.009721404 0.001004295 0.008873668 -0.001817404 0.003729812 0.007168613 -0.002049359 -0.005379486 -0.000563352 0.008452094 -0.002567905 -0.040048127 0.028299079 0.038737307 -0.000341080 -0.011431176 0.015791551 -0.008600024 -0.049746264 -0.015234071 0.050031043 0.008328851 0.018495884 -0.009121731 0.005116207 -0.046082168 0.000587781 0.013126824 -0.049747129 -0.009928610 -0.003299154 -0.020481097 0.001817711 0.014764390 0.018453109 -0.014570160 -0.014589216 -0.009993961 0.011925980 -0.014228576 -0.010942793 -0.001347430 0.006245604 0.013070685 -0.002536886 -0.008125089 -0.000449671 0.009727127 -0.000397319 0.004252450 -0.003645752 0.002187450 -0.007510872 -0.005478545 -0.000172823 0.002044665 -0.002600354 -0.000177389 -0.002261627 0.000892815 0.001654943 -0.003972233 -0.001206364 0.002019372 -0.001752685 -0.002215853 -0.002117195 -0.002427694 -0.000308407 0.002788220 0.000630948 0.000435015 0.002852937 0.000212651 0.001853282 0.002369774 0.003765425 -0.002217459 -0.002560064 -0.003658615 -0.002802820 -0.000177619 -0.000708413 -0.002553513 0.000048181 -0.000961232 0.002386029 0.002136229 0.003017973 0.000100799 -0.000584976 0.002915568 -0.000285809 0.000556891 0.002547384 -0.001801675 0.002840808 0.001250621 0.001107555 -0.000905459 0.002560554 -0.000347627 0.002472237 0.002872334 0.068179281 0.017740534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1314.42747989847 -1314.42749181463 -0.000011916167 -1314.42749169029 0.000000124347 -1314.42749182844 -0.000000138155 -1314.42749182945 -0.000000001010 -1314.42749182995 -0.000000000497 -1314.42749182991 0.000000000045 -1314.42749182996 -0.000000000050 -1314.42749183 8 1.308658162008e+03 -8.004543302811e+03 2.918675293536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827234 -18.824723 -18.819131 -18.798830 -18.782190 -18.779849 -18.777699 -18.754944 -18.740262 -14.048800 -10.050250 -10.048506 -10.046805 -10.025577 -10.016576 -10.010869 -9.993302 -9.992229 -9.967114 -9.961325 -9.921811 -9.921582 -9.920771 -9.901055 -9.895577 -1.031728 -1.026139 -1.021185 -1.001363 -0.963592 -0.953863 -0.949889 -0.945782 -0.925998 -0.879567 -0.763283 -0.735893 -0.707613 -0.704988 -0.691978 -0.678811 -0.671178 -0.635915 -0.608510 -0.584560 -0.554144 -0.540378 -0.531409 -0.518861 -0.499651 -0.471202 -0.464629 -0.454744 -0.449764 -0.445147 -0.439953 -0.435213 -0.430491 -0.429813 -0.423105 -0.420201 -0.415679 -0.410860 -0.406270 -0.400510 -0.393561 -0.389268 -0.382834 -0.377581 -0.376236 -0.373560 -0.370757 -0.363828 -0.355816 -0.353779 -0.352560 -0.345940 -0.341846 -0.338815 -0.331304 -0.327247 -0.324349 -0.320165 -0.313608 -0.295500 -0.287759 -0.282959 -0.269160 -0.257571 -0.248953 -0.247915 -0.245421 -0.226189 -0.220048 -0.208519 -0.066421 -0.065037 -0.061375 -0.047492 -0.032224 -0.003133 0.036805 0.052647 0.063804 0.073745 0.075750 0.080403 0.087780 0.094019 0.104085 0.109153 0.111274 0.112464 0.115766 0.120232 0.124760 0.125835 0.128154 0.135051 0.141410 0.144599 0.147806 0.150882 0.152102 0.158428 0.159066 0.162128 0.165239 0.166399 0.168839 0.169674 0.173003 0.180452 0.183971 0.187679 0.197671 0.204690 0.209616 0.215170 0.223201 0.227945 0.237420 0.238456 0.241379 0.247908 0.254036 0.255307 0.257654 0.262670 0.266915 0.268147 0.271334 0.279506 0.282767 0.292334 0.301838 0.312629 0.317940 0.320866 0.324951 0.340019 0.348099 0.350310 0.359921 0.365811 0.368217 0.377538 0.382874 0.391431 0.400294 0.403642 0.421793 0.425988 0.429210 0.455932 0.459610 0.468593 0.470039 0.475586 0.483592 0.486394 0.492434 0.498986 0.509581 0.525185 0.537052 0.543042 0.551592 0.568665 0.578914 0.584826 0.611054 0.617262 0.621291 0.637463 0.645345 0.654537 0.669382 0.676718 0.683905 0.689717 0.711936 0.729684 0.735122 0.762697 0.796632 0.813022 0.816974 0.819775 0.827343 0.837622 0.842307 0.846439 0.849851 0.858289 0.864069 0.876783 0.884370 0.896879 0.903539 0.916839 0.923431 0.928955 0.944599 0.956238 0.981192 0.989586 1.000193 1.007696 1.024848 1.037895 1.048851 1.061300 1.063594 1.075068 1.077654 1.082567 1.092669 1.095085 1.118137 1.122666 1.130823 1.138003 1.154145 1.161405 1.180772 1.190086 1.227625 1.237146 1.246121 1.275012 1.286808 1.306613 1.331388 1.350213 1.386246 1.395343 1.551551 1.624786 1.642457 1.658149 1.671364 1.717432 1.743712 1.779686 1.827577 1.847972 22.349912 22.359443 22.366518 22.379927 22.402008 22.450507 22.518855 22.587968 22.593905 22.595774 22.599458 22.619035 22.626076 22.627095 22.635802 31.510108 41.499717 41.501850 41.505758 41.511055 41.517234 41.527909 41.534047 41.541330 41.576334 29.115404 29.115098 29.115314 29.115535 29.116826 29.116955 29.116823 29.117057 29.117112 22.044792 15.957966 15.957710 15.957884 15.957903 15.958805 15.958077 15.957214 15.956276 15.957294 15.957685 15.954666 15.954676 15.954751 15.954374 15.954668 2.416338 2.497088 2.478210 2.476592 2.465616 2.693055 2.825135 2.778937 2.805089 2.178942 1.763816 1.636373 1.546970 1.577241 1.544424 1.568575 1.539405 1.669103 1.763858 1.692878 1.549490 1.733640 1.680396 1.801234 1.728533 1.420864 1.468607 1.669819 1.628099 1.729688 1.569503 1.528757 1.409069 1.510136 1.478519 1.789227 1.853870 1.532467 1.769888 1.528977 1.350250 1.417085 1.418649 1.301013 1.358229 1.340004 1.446103 1.589639 1.731326 1.505923 1.557878 1.489270 1.680024 1.775610 2.081270 2.039239 2.077493 1.536447 1.868212 2.182840 2.384842 2.405852 2.358193 2.366002 2.447467 2.404468 2.443093 2.327865 2.302485 2.403015 2.236041 2.259170 2.277211 2.156697 2.313974 2.418061 2.166640 1.974155 1.816133 1.450938 1.725742 1.744324 1.372538 1.617771 1.368543 1.421900 1.818955 1.647329 1.365887 1.670893 1.353565 1.387942 1.631865 1.418548 1.469659 1.466440 1.524412 1.437903 1.264451 1.305263 1.532523 1.486821 1.389223 1.354435 1.627481 1.597591 1.578704 1.557205 1.604984 1.401600 1.865293 1.713969 2.015692 2.097659 1.465797 1.383238 1.394484 1.336913 1.635705 1.404323 1.507886 1.653909 1.569616 1.356745 1.497101 1.780725 1.913856 1.549856 1.684673 1.473542 1.775789 1.599765 1.615121 1.847156 2.101729 1.828674 2.196111 2.268918 2.310089 2.336291 2.438528 2.049763 2.222308 2.418329 2.014645 1.960001 2.186954 2.322023 1.691764 2.391350 2.720192 2.417790 2.479017 2.188908 3.228775 2.776414 3.140111 2.760753 2.341118 1.992272 2.108810 2.019454 1.926330 2.025861 1.895927 2.127367 2.547152 2.772310 2.795047 2.564165 2.459488 2.443458 2.464628 2.464872 2.643498 2.556845 2.505448 2.535185 2.545869 2.615649 2.641888 2.622112 2.652531 2.740000 2.684895 2.671891 2.823029 2.916547 2.811232 2.875946 2.941685 2.778602 2.865895 2.826644 2.811459 2.852624 2.937371 2.927457 2.802506 2.853639 2.853740 2.866083 2.827079 2.817082 2.793179 2.690688 2.654847 2.694243 2.726560 2.771819 2.815524 2.829034 2.755436 2.841463 2.816991 2.809299 2.823882 2.786721 2.804461 2.747347 2.639767 2.738345 3.008449 2.703952 2.997554 2.968765 2.979967 2.821605 3.310884 3.449663 3.348062 3.256168 4.213836 5.119963 5.198570 5.155160 5.105763 5.176710 5.164215 5.223922 5.157397 5.005069 57.405052 57.405351 57.405289 57.407742 57.404602 57.410863 57.407764 57.398261 57.388131 57.388106 57.391164 57.388864 57.382130 57.387931 57.385651 80.074001 105.845885 105.843806 105.847740 105.845539 105.843111 105.844580 105.845416 105.846378 105.843449 1.308658162008D+03 PT74244.300S 2018-02-27T14:34:59.000+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 O O O O O O O O O N 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 -0.273596 -0.279563 -0.251462 -0.243456 -0.247318 -0.209370 -0.204025 -0.218527 -0.228644 -0.215023 -0.029564 -0.167543 -0.132951 -0.126732 -0.374379 0.294787 -0.814823 0.308701 0.324247 0.341671 0.325209 -0.783494 -0.783833 -0.784973 -0.787852 0.307284 0.292989 0.314461 0.311857 0.226344 0.256292 0.267810 0.273677 0.242523 0.251357 0.250592 0.264802 0.263800 0.251321 0.254562 0.264232 0.246811 0.257458 0.246948 0.231723 0.285667 0.00000 -18.77985 -18.77770 -18.75494 -18.74026 -14.04880 -10.05025 -10.04851 -10.04680 -10.02558 -10.01658 -10.01087 -9.99330 -9.99223 -9.96711 -9.96132 -9.92181 -9.92158 -9.92077 -9.90106 -9.89558 -1.03173 -1.02614 -1.02119 -1.00136 -0.96359 -0.95386 -0.94989 -0.94578 -0.92600 -0.87957 -0.76328 -0.73589 -0.70761 -0.70499 -0.69198 -0.67881 -0.67118 -0.63592 -0.60851 -0.58456 -0.55414 -0.54038 -0.53141 -0.51886 -0.49965 -0.47120 -0.46463 -0.45474 -0.44976 -0.44515 -0.43995 -0.43521 -0.43049 -0.42981 -0.42311 -0.42020 -0.41568 -0.41086 -0.40627 -0.40051 -0.39356 -0.38927 -0.38283 -0.37758 -0.37624 -0.37356 -0.37076 -0.36383 -0.35582 -0.35378 -0.35256 -0.34594 -0.34185 -0.33882 -0.33130 -0.32725 -0.32435 -0.32016 -0.31361 -0.29550 -0.28776 -0.28296 -0.26916 -0.25757 -0.24895 -0.24791 -0.24542 -0.22619 -0.22005 -0.20852 -0.06642 -0.06504 -0.06137 -0.04749 -0.03222 -0.00313 0.03680 0.05265 0.06380 0.07375 0.07575 0.08040 0.08778 0.09402 0.10409 0.10915 0.11127 0.11246 0.11577 0.12023 0.12476 0.12583 0.12815 0.13505 0.14141 0.14460 0.14781 0.15088 0.15210 0.15843 0.15907 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13243 0.85922 0.95190 0.91452 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-5.47724913e-01 2.68167595e-01 -9.51919081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3922 0.6816 -2.4195 2.8735 -147.9202 -140.8502 -143.3651 13.5779 11.1464 7.6598 -3.8751 3.1950 0.6801 13.5779 11.1464 7.6598 18.7597 4.8943 -50.6360 2.5449 -35.3045 -60.9515 -21.6044 61.1608 27.5804 -21.1050 -4855.6753 -2909.2641 -2414.0142 287.7704 -4.7199 321.9368 164.5647 49.2859 115.5662 -1399.4124 -1424.8596 -928.1692 13.7342 -21.6630 22.5113 0 -1314.4274918 3.411E-9 5.607E-6 -2.881008,2.3753762,0.5056318,10.0948507,8.2870776,5.6948814 C01 [X(C15H21N1O9)] -0.5477249 0.2681676 -0.9519191 @ -0.000003150 0.000000350 0.000004888 0.000012162 0.000008230 0.000005640 -0.000008121 -0.000013366 0.000004042 0.000009353 -0.000000519 -0.000009762 -0.000001749 0.000000538 -0.000000099 -0.000007263 0.000008027 0.000003663 0.000005072 0.000000033 0.000000282 -0.000001183 -0.000004146 0.000004560 0.000004214 0.000003412 -0.000006900 0.000000767 -0.000008052 0.000003341 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0.000001033 -0.000001634 -0.000002187 0.000006800 0.000000663 -0.000004425 0.000004346 0.000000446 -0.000003456 0.000000014 0.000000679 -0.000001989 -0.000001585 0.000004713 -0.000002533 0.000001723 -0.000000272 -0.000004534 -0.000000592 0.000000349 0.000004455 -0.000000129 0.000001316 0.000002915 -0.000001766 0.000001191 0.000003624 -0.000001674 338.1617999999998 AuxInfo=1/0/N:17,25,22,23,24,15,16,21,18,19,20,11,12,13,14,10,5,9,6,7,8,4,1,2,3/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:46OOOOO1O1O1O1O1NCCCCCC3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s11;s2s12;s3s10s13;s4s11;s5s10;s16;s1s6;s2s7;s3s8;s4s9;s18;s19;s20;s21;s11;s12;s13;s14;s15;s15;s17;s17;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000265917 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H21NO9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.1617999999998 0 1 AuxInfo=1/0/N:17,25,22,23,24,15,16,21,18,19,20,11,12,13,14,10,5,9,6,7,8,4,1,2,3/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:46OOOOO1O1O1O1O1NCCCCCC3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s11;s2s12;s3s10s13;s4s11;s5s10;s16;s1s6;s2s7;s3s8;s4s9;s18;s19;s20;s21;s11;s12;s13;s14;s15;s15;s17;s17;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8192.inp" -scrdir="/scratch/" chk=000265917-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 000265917 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 16 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000065 0.138286 0.025551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.708289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2462.7823111968 292 684 292 95 95 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 46 46 46 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 0 338.1617999999998 AuxInfo=1/0/N:17,25,22,23,24,15,16,21,18,19,20,11,12,13,14,10,5,9,6,7,8,4,1,2,3/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:46OOOOO1O1O1O1O1NCCCCCC3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s11;s2s12;s3s10s13;s4s11;s5s10;s16;s1s6;s2s7;s3s8;s4s9;s18;s19;s20;s21;s11;s12;s13;s14;s15;s15;s17;s17;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.714379 0.000000 3.178070 3.708857 0.000000 4.774978 4.587610 5.662539 0.000000 4.597743 5.297782 4.203680 3.013188 0.000000 2.332066 3.959550 4.609097 6.354292 6.789297 0.000000 4.980871 2.336048 4.037924 6.847998 6.995892 4.620096 0.000000 5.418527 4.514158 2.344936 7.021872 5.477271 6.453976 3.966995 0.000000 6.044196 4.611253 5.715516 2.337662 3.317291 7.566211 6.527077 6.277801 0.000000 3.073556 3.130745 2.433643 3.265513 2.316823 4.944471 4.716867 3.917484 3.474434 0.000000 2.430533 3.057824 3.432685 2.501086 2.825262 4.226364 5.070929 5.216017 3.641048 1.498856 0.000000 1.484813 2.416044 3.205428 3.822609 4.234445 2.741016 4.166092 5.109421 4.883709 2.377095 1.540829 0.000000 2.486152 1.481764 2.450969 4.631651 4.661294 3.206855 2.746271 3.867804 4.974195 2.375577 2.444619 1.544487 0.000000 3.112791 2.474861 1.509017 4.500635 3.671584 4.501380 3.451288 2.795602 4.412553 1.455413 2.465942 2.444628 1.543010 0.000000 3.735065 3.182566 4.742377 1.477606 3.399565 5.064628 5.480254 6.162433 2.776923 2.558290 1.551110 2.536172 3.286372 3.480152 0.000000 4.152776 4.430737 3.098902 3.457047 1.266861 6.224807 5.892414 4.228862 3.339908 1.400752 2.526004 3.692164 3.742057 2.535834 3.336637 0.000000 5.204703 5.117862 3.148332 4.831552 2.439356 7.161451 6.078736 3.466448 4.110280 2.500600 3.901499 4.820605 4.450233 2.955031 4.687873 1.520771 0.000000 1.408824 4.268104 4.009601 5.986358 6.005313 1.250125 5.110464 6.119372 7.294812 4.383437 3.727889 2.451771 3.165964 4.125518 4.848437 5.520157 6.472383 0.000000 4.802724 1.419721 4.301709 5.916959 6.500552 4.585685 1.245759 4.496503 5.609818 4.291508 4.443593 3.687067 2.459152 3.303670 4.551163 5.509036 5.907046 5.100003 0.000000 4.534197 4.510692 1.413599 6.812011 5.127975 5.690203 4.191455 1.248866 6.478327 3.556522 4.742594 4.528215 3.495752 2.488200 5.931541 3.944273 3.426745 5.197134 4.728770 0.000000 5.790800 5.074337 5.987602 1.407903 2.933086 7.445864 7.183695 6.940677 1.250771 3.577977 3.378001 4.777034 5.243085 4.785589 2.460363 3.376524 4.456801 7.071964 6.258312 6.934174 0.000000 2.393396 5.699235 4.644761 7.018095 6.635384 2.476531 6.345100 6.810361 8.426599 5.331984 4.796855 3.770339 4.466017 5.144057 6.053245 6.252251 7.114152 1.509541 6.486686 5.720897 8.106623 0.000000 6.022440 2.398298 5.708307 6.267082 7.333902 5.675999 2.475794 5.703516 5.749520 5.312429 5.330465 4.752691 3.772137 4.552942 5.005769 6.445410 6.871970 6.318425 1.508504 6.102061 6.494065 7.769293 0.000000 5.073939 5.786035 2.395809 7.978711 6.052457 6.128586 5.266779 2.469263 7.842213 4.728203 5.790384 5.459833 4.614082 3.801319 7.132405 5.000973 4.446083 5.516277 5.968681 1.510938 8.186849 5.657126 7.402091 0.000000 6.828748 6.553036 7.080017 2.387441 3.330460 8.637607 8.651317 8.058716 2.470486 4.711773 4.523546 6.006307 6.604092 6.036656 3.760892 4.167994 5.144516 8.144937 7.755081 8.007229 1.506489 9.026607 7.991844 9.159099 0.000000 2.477304 4.125697 3.903754 2.587537 2.584286 4.538797 6.067731 5.882512 4.153626 2.135956 1.104025 2.200651 3.356040 3.271302 2.174027 2.703214 4.169311 3.811375 5.506459 5.256659 3.589690 4.604678 6.415761 6.110584 4.423214 0.000000 2.122746 2.509057 4.234792 3.992667 5.060969 2.481608 4.353646 6.011195 5.237151 3.332244 2.239273 1.102500 2.189975 3.390707 2.640185 4.634615 5.819680 2.604931 3.716996 5.502310 5.082586 4.037775 4.550010 6.432744 6.332416 2.828631 0.000000 2.669620 2.124023 2.506214 5.699334 5.559134 2.792611 2.367774 3.821211 6.052974 3.291869 3.412700 2.238567 1.100531 2.202261 4.340895 4.588254 5.117238 2.895780 2.550621 3.343198 6.339754 4.104213 4.006707 4.236145 7.686024 4.191784 2.733922 0.000000 4.189617 2.607475 2.115320 4.947237 4.129750 5.358147 3.190714 2.253808 4.316060 2.157980 3.307409 3.383358 2.223526 1.103391 3.995862 2.912044 2.900123 5.121752 3.077546 2.478612 4.958720 6.170096 4.193718 3.969687 6.242798 4.187567 4.197711 2.770894 0.000000 3.800536 3.453276 5.427989 2.049637 4.345447 4.751927 5.767644 6.977955 3.682801 3.469732 2.180664 2.661949 3.659878 4.230430 1.103092 4.354693 5.738244 4.689237 4.788559 6.679406 3.250937 5.930446 5.128644 7.814102 4.409151 2.612221 2.319196 4.599032 4.819577 0.000000 4.316752 2.648659 4.762007 2.126240 3.836754 5.413529 4.899361 5.794973 2.357416 2.702461 2.205145 2.931996 3.166664 3.322799 1.103167 3.519366 4.629838 5.358855 3.873279 5.779603 2.552878 6.669143 4.147937 7.115217 4.031603 3.082894 3.021568 4.236177 3.547822 1.811844 0.000000 6.152079 5.974167 4.247252 5.045537 2.576608 8.169270 7.017366 4.352980 4.070900 3.352079 4.625495 5.722706 5.440091 3.979921 5.192178 2.131667 1.100409 7.465779 6.768392 4.441826 4.409285 8.087990 7.597524 5.391676 4.830362 4.799095 6.673775 6.168992 3.830596 6.275482 5.121144 0.000000 5.429918 4.670248 2.997425 5.217083 3.315230 7.130708 5.346779 2.679817 4.180343 2.697209 4.176417 4.880271 4.176868 2.668657 4.858149 2.210466 1.101634 6.597644 5.240382 2.990359 4.793875 7.367513 6.165823 4.218898 5.679391 4.690847 5.833953 4.777591 2.225207 5.899963 4.565118 1.797092 0.000000 5.197045 5.667535 2.931498 5.612890 2.960844 7.189692 6.403543 3.358840 5.159666 3.013135 4.372883 5.116545 4.760721 3.275061 5.410365 2.159611 1.105573 6.386088 6.412586 3.059919 5.392455 6.814013 7.528298 3.749999 5.999817 4.492416 6.186494 5.246984 3.374925 6.396648 5.469746 1.784112 1.786090 0.000000 2.649555 5.881987 4.106866 7.282748 6.438682 3.184355 6.325562 6.209060 8.490436 5.184292 4.952490 4.059864 4.509094 4.902997 6.359730 5.971360 6.639673 2.152721 6.607823 5.042390 8.240368 1.103755 7.994258 4.771170 9.136290 4.764824 4.574504 4.086513 5.891386 6.420255 6.919795 7.624754 6.900399 6.195896 0.000000 3.340154 6.304861 5.485248 7.955777 7.717067 2.641038 6.714012 7.517237 9.373500 6.317295 5.754211 4.587677 5.175213 6.001840 6.925046 7.298966 8.124902 2.147132 6.940771 6.449757 9.079299 1.099113 8.185074 6.285418 10.036465 5.624447 4.684157 4.654391 6.976182 6.702162 7.495632 9.122958 8.311085 7.812745 1.804188 0.000000 2.657410 6.248476 5.199747 6.819177 6.478378 3.181809 7.185506 7.476296 8.447319 5.521468 4.831577 4.061606 5.039755 5.616154 6.039599 6.306742 7.293973 2.155288 7.193496 6.370663 7.970225 1.103738 8.415732 6.330448 8.742464 4.401099 4.296417 4.879752 6.695501 5.866557 6.803726 8.184758 7.692671 7.002581 1.776022 1.802246 0.000000 6.294676 2.603738 5.854571 5.721846 6.890769 6.297252 3.221374 5.771355 4.921045 5.087770 5.167442 4.912413 4.030560 4.543325 4.624980 6.072314 6.488548 6.802415 2.156966 6.264663 5.763110 8.262711 1.102908 7.669892 7.232049 6.256641 4.780023 4.512372 4.077275 4.866134 3.631934 7.088720 5.791499 7.269469 8.462833 8.788872 8.814452 0.000000 6.896763 3.342919 6.303642 7.319705 8.236044 6.401266 2.645082 5.958459 6.632876 6.188126 6.337561 5.709581 4.589704 5.283740 6.078484 7.275446 7.533869 7.098943 2.144546 6.486218 7.464174 8.503764 1.099104 7.731245 8.952639 7.428111 5.545193 4.646422 4.791684 6.227247 5.194838 8.253228 6.722548 8.151880 8.674659 8.848090 9.229730 1.805344 0.000000 6.053903 2.715734 6.294927 6.309076 7.738158 5.433889 3.136645 6.594493 6.113895 5.751552 5.479606 4.789022 4.094883 5.127661 5.022189 6.962237 7.576555 6.216233 2.150665 6.852559 6.708153 7.699975 1.104421 8.097558 8.189201 6.511000 4.334984 4.318367 4.963006 4.904655 4.275402 8.311895 6.973730 8.230659 8.072578 8.039396 8.301593 1.779094 1.797924 0.000000 4.832044 6.188149 2.539140 7.801160 5.669079 6.155230 6.012520 3.263873 7.879033 4.656234 5.639058 5.432622 4.879876 4.024089 7.078448 4.777352 4.333843 5.348777 6.587524 2.163750 8.068558 5.279560 8.039429 1.101838 8.914111 5.760317 6.451866 4.608768 4.404999 7.752563 7.220371 5.236721 4.384775 3.474376 4.314211 5.987053 5.808327 8.259447 8.479653 8.664505 0.000000 6.158521 6.591030 3.325855 8.789779 6.712608 7.185209 5.873714 2.645159 8.431753 5.539104 6.718622 6.473328 5.534967 4.614497 8.000967 5.651474 4.832554 6.609193 6.642322 2.147420 8.864066 6.726690 8.011293 1.099754 9.794768 7.058655 7.449490 5.171793 4.574518 8.743442 7.906072 5.654342 4.517676 4.095309 5.810227 7.319725 7.396556 8.243335 8.235215 8.792349 1.810336 0.000000 5.000810 5.799167 2.797836 8.436365 6.782935 5.655435 5.019046 3.065650 8.451140 5.229298 6.099511 5.489935 4.621752 4.164004 7.450959 5.731784 5.362491 5.157826 5.858113 2.146972 8.778841 5.235515 7.326815 1.105258 9.832453 6.451429 6.356841 4.000001 4.410718 8.008626 7.442792 6.362814 5.091237 4.739294 4.366006 5.701019 6.042233 7.747955 7.601326 7.948119 1.781674 1.791305 0.000000 7.054458 7.010209 7.744601 2.516008 4.030428 8.771399 9.220214 8.914560 3.283765 5.345042 4.865264 6.281521 7.077707 6.698117 3.985104 4.950177 6.071050 8.301977 8.269039 8.779316 2.164286 9.156267 8.456412 9.894767 1.101416 4.636792 6.463184 8.151930 7.013277 4.379792 4.418701 5.828895 6.637045 6.868075 9.374894 10.132571 8.774581 7.735283 9.462284 8.517847 9.602488 10.597989 10.505497 0.000000 7.780240 7.145506 7.745635 3.316011 4.068699 9.554182 9.150731 8.456256 2.666371 5.432331 5.417445 6.881008 7.320202 6.667420 4.587960 4.798507 5.533845 9.103753 8.239945 8.545308 2.150966 10.024946 8.352148 9.747209 1.099932 5.424678 7.210650 8.407977 6.711733 5.267052 4.647247 5.053956 5.978249 6.454134 10.097637 11.036264 9.784541 7.492538 9.248457 8.610748 9.561416 10.297489 10.473237 1.811885 0.000000 6.630274 6.812015 6.744493 2.787435 2.674192 8.631826 8.824963 7.795825 3.014684 4.506449 4.472295 6.008700 6.628381 5.897601 4.082993 3.713557 4.634538 7.994411 8.045584 7.650451 2.115270 8.727392 8.466537 8.684022 1.105566 4.192806 6.487095 7.666933 6.175479 4.817946 4.482591 4.251863 5.343804 5.365488 8.738490 9.778454 8.398125 7.773924 9.420878 8.728566 8.336801 9.295367 9.414587 1.785769 1.798628 0.000000 C15H21NO9 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 0 338.1617999999998 AuxInfo=1/0/N:17,25,22,23,24,15,16,21,18,19,20,11,12,13,14,10,5,9,6,7,8,4,1,2,3/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:46OOOOO1O1O1O1O1NCCCCCC3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s11;s2s12;s3s10s13;s4s11;s5s10;s16;s1s6;s2s7;s3s8;s4s9;s18;s19;s20;s21;s11;s12;s13;s14;s15;s15;s17;s17;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2378773 0.1620769 0.1559140 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= 18528 NPrTT= 94983 LenC2= 16060 LenP2D= 49424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.89D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 282 283 283 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1313.77416229757 -1313.28915865280 0.485003644779 -1314.14176634856 -0.852607695762 -1314.25964924076 -0.117882892202 -1314.41069261585 -0.151043375094 -1314.42451485361 -0.013822237760 -1314.42734547372 -0.002830620111 -1314.42754641152 -0.000200937798 -1314.42756695681 -0.000020545285 -1314.42757380263 -0.000006845822 -1314.42748348390 0.000090318732 -1314.42748369855 -0.000000214650 -1314.42748391699 -0.000000218437 -1314.42748404801 -0.000000131022 -1314.42748411325 -0.000000065239 -1314.42748411524 -0.000000001993 -1314.42748411536 -0.000000000120 -1314.42748411538 -0.000000000019 -1314.42748411540 -0.000000000027 -1314.42748412 19 1.308658251643e+03 -8.004543664515e+03 2.918675617560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 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= 42778 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590364. 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= 42778 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. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 2.44D+02 3.77D+00. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.89D+02 2.48D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 4.21D-01 4.87D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.77D-04 9.11D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 100 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 2.40D-08 7.76D-06. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 5 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.57D-12 8.35D-08. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 6.26D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 659 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.016 -0.696 183.730 2.162 -1.895 186.304 345.912 -3.921 299.993 31.332 12.020 340.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6090.400S Sun Mar 4 16:05:45 2018 -18.82723 -18.82472 -18.81911 -18.79883 -18.78218 -18.77986 -18.77769 -18.75495 -18.74028 -14.04879 -10.05025 -10.04851 -10.04679 -10.02558 -10.01658 -10.01087 -9.99330 -9.99224 -9.96711 -9.96132 -9.92182 -9.92158 -9.92077 -9.90105 -9.89557 -1.03173 -1.02614 -1.02118 -1.00136 -0.96359 -0.95386 -0.94989 -0.94578 -0.92600 -0.87957 -0.76328 -0.73589 -0.70761 -0.70499 -0.69198 -0.67881 -0.67118 -0.63591 -0.60851 -0.58456 -0.55414 -0.54038 -0.53141 -0.51886 -0.49965 -0.47120 -0.46463 -0.45474 -0.44976 -0.44515 -0.43995 -0.43521 -0.43048 -0.42981 -0.42310 -0.42020 -0.41568 -0.41086 -0.40627 -0.40051 -0.39356 -0.38927 -0.38283 -0.37758 -0.37623 -0.37356 -0.37075 -0.36383 -0.35582 -0.35378 -0.35256 -0.34594 -0.34185 -0.33881 -0.33130 -0.32724 -0.32435 -0.32017 -0.31361 -0.29550 -0.28775 -0.28296 -0.26915 -0.25757 -0.24895 -0.24791 -0.24543 -0.22619 -0.22004 -0.20853 -0.06642 -0.06504 -0.06137 -0.04748 -0.03222 -0.00315 0.03681 0.05265 0.06380 0.07376 0.07575 0.08041 0.08778 0.09402 0.10408 0.10915 0.11127 0.11245 0.11577 0.12023 0.12476 0.12585 0.12817 0.13504 0.14143 0.14460 0.14782 0.15089 0.15211 0.15843 0.15907 0.16213 0.16523 0.16640 0.16885 0.16966 0.17300 0.18045 0.18397 0.18769 0.19768 0.20470 0.20961 0.21517 0.22324 0.22796 0.23741 0.23846 0.24138 0.24790 0.25404 0.25531 0.25766 0.26267 0.26692 0.26816 0.27134 0.27953 0.28279 0.29235 0.30185 0.31265 0.31795 0.32086 0.32496 0.34005 0.34811 0.35033 0.35995 0.36580 0.36822 0.37752 0.38288 0.39144 0.40030 0.40363 0.42185 0.42595 0.42920 0.45595 0.45959 0.46860 0.47004 0.47554 0.48359 0.48640 0.49243 0.49899 0.50958 0.52518 0.53705 0.54307 0.55160 0.56866 0.57891 0.58482 0.61105 0.61726 0.62131 0.63747 0.64535 0.65454 0.66937 0.67673 0.68392 0.68972 0.71196 0.72970 0.73513 0.76271 0.79666 0.81303 0.81698 0.81978 0.82734 0.83764 0.84233 0.84642 0.84985 0.85829 0.86408 0.87680 0.88437 0.89689 0.90354 0.91684 0.92344 0.92896 0.94461 0.95624 0.98118 0.98959 1.00021 1.00770 1.02484 1.03789 1.04886 1.06130 1.06360 1.07507 1.07766 1.08257 1.09267 1.09508 1.11815 1.12267 1.13084 1.13801 1.15415 1.16140 1.18076 1.19008 1.22763 1.23715 1.24613 1.27503 1.28684 1.30661 1.33141 1.35020 1.38625 1.39537 1.55157 1.62480 1.64246 1.65814 1.67138 1.71746 1.74369 1.77967 1.82756 1.84796 22.34992 22.35945 22.36652 22.37993 22.40201 22.45051 22.51886 22.58797 22.59391 22.59577 22.59946 22.61904 22.62607 22.62710 22.63581 31.51012 41.49973 41.50186 41.50576 41.51105 41.51724 41.52791 41.53405 41.54133 41.57632 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 O O O O O O O O O N 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 -0.249038 -0.278711 -0.254077 -0.244044 -0.290171 -0.236944 -0.222443 -0.238573 -0.260773 -0.180278 -0.066282 -0.161903 -0.152529 -0.070035 -0.345410 0.266515 -0.773638 0.287674 0.310025 0.338808 0.322716 -0.757821 -0.756552 -0.761056 -0.765553 0.308292 0.296646 0.327374 0.321961 0.224837 0.261562 0.262679 0.257903 0.242568 0.253355 0.248740 0.253499 0.257375 0.252430 0.254136 0.250520 0.250575 0.254541 0.240313 0.234980 0.285804 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 O O O O O O O O O N C C C C C C C C C C C C C C C -0.249038 -0.278711 -0.254077 -0.244044 -0.290171 -0.236944 -0.222443 -0.238573 -0.260773 -0.180278 0.242010 0.134743 0.174845 0.251926 0.140989 0.266515 -0.010488 0.287674 0.310025 0.338808 0.322716 -0.002226 0.007389 -0.005420 -0.004456 0.00000 6.47119204e-01 -3.25702721e-01 -8.68316395e-01 2.17015964e+02 -6.96158122e-01 1.83729622e+02 2.16208279e+00 -1.89456517e+00 1.86304341e+02 -9.0140 0.0005 0.0008 0.0008 1.6675 5.8062 17.6318 18.0671 24.3430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1534 17.6471 24.2909 31.5179 36.4963 43.6661 48.2117 49.7268 58.6046 68.5906 72.1048 75.1102 79.5574 84.7390 96.1305 107.2367 113.9868 128.1961 140.7331 171.6454 175.5790 186.9899 198.8421 231.2104 244.7261 256.8160 279.1343 286.3328 291.0044 338.4196 387.2722 390.8817 424.1593 435.1573 475.7214 498.2465 520.0273 539.3077 558.7530 559.3102 566.1227 567.9495 589.7091 597.1898 604.4731 622.1471 630.7505 651.1635 775.9437 798.8677 799.6084 816.2589 830.5968 872.2346 878.4466 933.8094 951.8452 965.6960 975.1063 980.7921 985.8834 989.0049 996.6984 1000.6086 1013.6414 1033.8716 1036.5390 1041.3026 1042.5621 1043.3811 1043.8880 1051.3575 1087.0362 1104.8017 1160.8593 1180.9293 1190.9680 1201.0264 1209.4266 1213.8391 1234.9897 1262.8563 1278.4294 1292.8313 1306.1094 1326.7735 1340.6377 1346.1150 1361.5666 1370.5701 1380.0976 1383.1003 1384.2695 1384.9726 1386.8733 1443.0301 1450.3875 1451.2302 1451.9616 1452.5090 1452.6081 1453.4186 1454.0874 1454.2231 1457.9765 1470.7683 1598.9668 1654.3839 1656.4337 1658.7819 1674.0332 3000.9533 3005.5024 3006.7861 3008.9149 3009.5658 3029.5918 3055.4577 3058.9977 3072.8344 3094.4649 3096.3880 3097.4786 3098.2551 3098.7039 3101.2872 3106.4000 3129.7521 3141.4950 3142.6142 3145.3349 3146.0087 4.0418 1.5342 3.3767 7.1784 4.3288 1.2765 4.2222 6.5784 3.8097 2.6184 2.4505 3.9985 1.3663 2.6904 2.0010 4.2418 1.7460 1.0349 6.5223 6.0351 5.6037 6.6437 9.0945 7.4350 4.9003 6.3742 4.2532 2.9730 4.1776 5.1577 3.7060 3.4843 4.0887 3.8467 3.4349 3.8863 3.8415 3.6909 3.2876 3.2523 3.2443 3.5275 5.0743 3.6856 4.7636 5.0055 4.8068 4.6650 4.6439 5.8014 4.5400 5.5456 5.6065 6.5781 6.8917 3.2251 5.5455 3.4292 2.6213 2.6342 2.0103 2.0660 2.3658 2.5397 3.1255 1.9211 1.7995 1.6602 1.6681 1.6726 1.7010 2.2615 2.7916 1.5217 3.5544 3.2489 3.3824 3.2363 3.3686 2.7688 1.4758 1.2897 1.2439 1.2544 1.2867 1.7135 1.6257 1.6574 1.8534 1.3402 1.2805 1.2407 1.2395 1.2392 1.2477 1.0896 1.0784 1.0586 1.0591 1.0527 1.0498 1.0596 1.0528 1.0526 1.0566 1.0783 8.7255 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