Gaussian 09 GINC-KIMIK2028 CBGUSER 000239517 EM64L-G09RevD.01 4-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 474.3362999999999 0 1 AuxInfo=1/0/N:28,29,30,22,23,24,25,26,27,19,20,21,16,17,18,7,8,9,10,11,12,13,14,15,4,5,6,1,2,3/E:(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)/CRV:10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:51SSSOOOO1O1O1O1O1O1O1O1O1NNNC3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;;;;s7s16s17;s8s16s18;s9s17s18;s16;s17;s18;s4s22;s5s23;s6s24;s1;s2;s3;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17023.inp" -scrdir="/scratch/" chk=000239517.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239517 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 32 32 32 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 8 9 16 16 16 17 17 17 18 18 18 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 30 4 10 11 28 5 12 13 29 6 14 15 30 25 26 27 19 20 21 19 20 22 19 21 23 20 21 24 25 31 32 26 33 34 27 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.7089 1.4544 1.4326 1.7062 1.709 1.4544 1.4326 1.7063 1.7087 1.4542 1.4326 1.7065 1.4254 1.4254 1.4254 1.2137 1.2136 1.2135 1.4246 1.4277 1.5002 1.4276 1.4248 1.5001 1.4246 1.4279 1.5002 1.5348 1.1213 1.115 1.5349 1.1212 1.115 1.5348 1.1213 1.115 1.1101 1.111 1.1102 1.111 1.1103 1.111 1.125 1.1013 1.1085 1.1085 1.125 1.1012 1.1085 1.125 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 4 4 4 10 10 11 5 5 5 12 12 13 6 6 6 14 14 15 1 2 3 19 19 20 19 19 21 20 20 21 7 7 16 8 8 16 9 9 17 16 16 16 25 25 31 17 17 17 26 26 33 18 18 18 27 27 35 4 4 4 22 22 37 5 5 5 23 23 39 6 6 6 24 24 41 1 1 1 43 43 44 2 2 2 46 46 47 3 3 3 49 49 50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 16 16 16 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 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 10 11 28 11 28 28 12 13 29 13 29 29 14 15 30 15 30 30 25 26 27 20 22 22 21 23 23 21 24 24 16 17 17 16 18 18 17 18 18 25 31 32 31 32 32 26 33 34 33 34 34 27 35 36 35 36 36 22 37 38 37 38 38 23 39 40 39 40 40 24 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 103.3066 105.3458 100.8726 119.0492 113.0402 112.6317 103.24 105.3943 100.8511 119.0198 113.0939 112.6384 103.3357 105.3481 100.8482 119.0695 113.0505 112.5932 119.0855 119.0164 119.0946 124.2303 117.8292 117.9323 124.2293 117.9162 117.8509 124.2457 117.8184 117.9271 122.4475 121.9982 115.5209 121.9827 122.4783 115.5067 122.4883 121.9899 115.486 113.7903 108.4378 107.7592 109.0564 109.9072 107.7076 113.8185 108.4345 107.7399 109.0762 109.8877 107.6997 113.8039 108.4385 107.7506 109.0532 109.907 107.7045 108.4404 112.1826 103.888 112.9503 110.1232 108.8724 108.5658 112.1474 103.8226 112.9145 110.1163 108.8879 108.4112 112.1777 103.9021 112.9728 110.1329 108.8599 113.8063 114.7824 114.6073 104.2011 102.7585 105.378 114.5942 113.6838 114.7604 102.7903 105.428 104.2999 114.577 113.7299 114.7795 102.7097 105.4194 104.3328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 11 28 4 4 4 10 10 10 11 11 11 12 13 29 5 5 5 12 12 12 13 13 13 14 15 30 6 6 6 14 14 14 15 15 15 1 1 1 2 2 2 3 3 3 20 20 22 22 19 19 22 22 19 19 19 20 20 20 21 21 23 23 19 19 23 23 19 19 19 21 21 21 21 21 24 24 20 20 24 24 20 20 20 21 21 21 16 16 16 31 31 31 32 32 32 17 17 17 33 33 33 34 34 34 18 18 18 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 4 4 4 28 28 28 28 28 28 28 28 28 5 5 5 29 29 29 29 29 29 29 29 29 6 6 6 30 30 30 30 30 30 30 30 30 25 25 25 26 26 26 27 27 27 19 19 19 19 20 20 20 20 22 22 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 25 25 25 43 44 45 43 44 45 43 44 45 26 26 26 46 47 48 46 47 48 46 47 48 27 27 27 49 50 51 49 50 51 49 50 51 22 37 38 23 39 40 24 41 42 7 17 7 17 8 18 8 18 25 31 32 25 31 32 7 16 7 16 9 18 9 18 26 33 34 26 33 34 8 16 8 16 9 17 9 17 27 35 36 27 35 36 4 37 38 4 37 38 4 37 38 5 39 40 5 39 40 5 39 40 6 41 42 6 41 42 6 41 42 0.17 125.7831 -116.8919 134.2718 -105.7923 16.3965 24.6157 144.5516 -93.2596 -113.8867 6.0492 128.238 -0.5723 124.9969 -117.6621 17.9111 135.727 -104.3175 -91.6768 26.1391 146.0946 129.7994 -112.3847 7.5708 0.4835 126.1357 -116.5906 15.8141 133.5451 -106.4041 -93.8663 23.8646 143.9154 127.6311 -114.6379 5.4129 107.6629 -17.777 -135.2062 106.4256 -19.0361 -136.428 107.6944 -17.7494 -135.1695 -174.9157 7.15 6.1471 -171.7872 174.9286 -7.0877 -6.1353 171.8484 -65.1696 173.29 56.9665 115.825 -5.7154 -122.0389 174.7763 -7.2792 -5.9375 172.007 -174.8234 7.314 5.89 -171.9726 115.8076 -5.7744 -122.0765 -64.8598 173.5582 57.256 -174.8953 7.132 6.2033 -171.7694 174.8811 -7.2446 -6.2186 171.6557 -64.874 173.5802 57.2646 116.1539 -5.3919 -121.7075 -93.4101 31.5778 153.5333 27.7859 152.7738 -85.2707 145.6476 -89.3645 32.5909 -92.9316 32.0796 154.025 28.2934 153.3046 -84.7499 146.1458 -88.843 33.1025 -93.5954 31.38 153.3421 27.6083 152.5837 -85.4542 145.4642 -89.5604 32.4017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 306 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 51 51 51 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= 27495 NPrTT= 137193 LenC2= 23195 LenP2D= 68309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 2.37D-03 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00172 0.00238 0.00341 0.00519 0.00582 0.00828 0.00840 0.00949 0.01011 0.01110 0.01210 0.01508 0.01660 0.01830 0.02310 0.02493 0.02710 0.03082 0.03394 0.03911 0.04269 0.04618 0.04860 0.05061 0.05292 0.05452 0.05523 0.05615 0.05837 0.05980 0.06149 0.06534 0.06966 0.07187 0.07270 0.07318 0.07383 0.07548 0.08059 0.08336 0.08520 0.08685 0.09052 0.09200 0.09397 0.09499 0.09546 0.10245 0.10526 0.11005 0.11228 0.11572 0.11659 0.11726 0.13490 0.13520 0.13710 0.13885 0.14212 0.14728 0.15522 0.15918 0.15961 0.16023 0.16098 0.16209 0.16238 0.16469 0.16694 0.17092 0.17257 0.17775 0.18061 0.19586 0.19639 0.21014 0.22214 0.23393 0.23856 0.24174 0.24780 0.24981 0.25012 0.25123 0.25279 0.25379 0.26361 0.27719 0.28225 0.29048 0.29512 0.30148 0.30743 0.31151 0.31326 0.31454 0.31471 0.31523 0.31710 0.32071 0.32101 0.32154 0.32223 0.32364 0.32476 0.32504 0.32550 0.32594 0.32628 0.32700 0.32767 0.32831 0.32897 0.33502 0.33543 0.33589 0.34050 0.34267 0.34668 0.34953 0.35312 0.36708 0.37411 0.38395 0.40164 0.41072 0.41395 0.41531 0.41686 0.42169 0.42464 0.45958 0.50283 0.54126 0.81302 0.90777 0.93964 0.94569 0.97967 0.98320 1.00743 1.03922 1.04256 1.49956 2.05894 3.04544 RFO step: Lambda=-1.22175525D-06. 1 2 3 0.00240862 0.00000719 0.00000000 0.00000246 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.54261 3.07379 3.05057 3.56796 3.53185 3.06943 3.05834 3.56671 3.55709 3.08270 3.05143 3.57248 2.78966 2.79015 2.79230 2.37471 2.37614 2.38727 2.66700 2.66823 2.80349 2.67572 2.66022 2.80302 2.67168 2.66154 2.80730 2.90459 2.08049 2.08621 2.90060 2.08062 2.08598 2.90878 2.08128 2.08624 2.08987 2.09097 2.08697 2.09204 2.08860 2.08845 2.08106 2.07648 2.07518 2.08328 2.07672 2.07487 2.07803 2.08568 2.07529 1.88393 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-0.00091 -0.00152 0.00011 -0.00050 0.00093 0.00073 -0.00009 -0.00030 -0.00118 -0.00082 -0.00090 -0.00022 0.00013 0.00006 -0.00105 -0.00133 -0.00135 -0.00163 0.00060 0.00080 0.00091 0.00112 0.00048 0.00046 0.00039 0.00019 0.00018 0.00011 -0.00036 -0.00026 -0.00023 -0.00033 -0.00022 -0.00020 -0.00050 -0.00039 -0.00037 0.00363 0.00372 0.00368 0.00321 0.00330 0.00326 0.00330 0.00339 0.00335 -0.00175 -0.00161 -0.00176 -0.00172 -0.00158 -0.00173 -0.00157 -0.00144 -0.00158 3.54366 3.07416 3.05036 3.56754 3.53136 3.06954 3.05820 3.56603 3.55736 3.08250 3.05130 3.57276 2.78976 2.78995 2.79219 2.37471 2.37616 2.38734 2.66698 2.66816 2.80354 2.67564 2.66020 2.80300 2.67169 2.66139 2.80734 2.90455 2.08054 2.08621 2.90084 2.08061 2.08597 2.90895 2.08130 2.08617 2.08989 2.09096 2.08700 2.09202 2.08867 2.08841 2.08096 2.07645 2.07518 2.08336 2.07688 2.07487 2.07799 2.08562 2.07528 1.88355 1.92826 1.64565 2.07074 1.93379 1.95348 1.90646 1.90033 1.65062 2.05816 1.95011 1.95328 1.87346 1.91979 1.67418 2.04451 1.95257 1.96069 1.99134 1.96833 2.00490 2.17398 2.04062 2.06799 2.17224 2.05548 2.05529 2.17072 2.03388 2.07617 2.12815 2.14418 2.01076 2.14868 2.12197 2.01214 2.12466 2.14214 2.01575 1.97471 1.86621 1.89279 1.92558 1.88601 1.91817 1.98594 1.86095 1.89147 1.92007 1.88494 1.92008 1.99507 1.87043 1.87262 1.91496 1.89247 1.91725 1.85197 1.93198 1.92181 1.93887 1.90178 1.91640 1.85329 1.93503 1.92607 1.93149 1.90042 1.91649 1.95428 1.95265 1.81429 1.93555 1.91207 1.88992 1.83067 1.85133 1.84430 1.97837 1.97600 1.96734 1.87359 1.83920 1.83335 1.97059 1.96638 1.96773 1.82629 1.83238 1.83792 1.97995 1.96975 1.99655 -0.73749 1.55226 -2.71814 1.04285 3.14124 -1.04951 -0.89465 1.20375 -2.98701 3.03438 -1.15041 0.94202 -1.18137 1.08848 3.09611 1.02951 3.13414 -1.06720 -0.93933 1.16530 -3.03603 2.99238 -1.18617 0.89567 -0.46085 1.78150 -2.47039 0.85695 2.94625 -1.22334 -1.08701 1.00229 3.11589 2.85494 -1.33894 0.77465 2.76764 0.66229 -1.46000 3.01628 0.91732 -1.21000 1.72250 -0.46277 -2.49822 3.02899 -0.09811 -0.07492 3.08116 -3.05747 0.05410 0.04590 -3.12572 -1.26498 2.89474 0.82711 1.91191 -0.21156 -2.27919 -3.11093 0.01603 0.05122 -3.10501 -3.07909 0.09982 0.04195 -3.06232 1.83737 -0.28251 -2.34885 -1.28507 2.87824 0.81189 -3.09244 0.07867 -0.02650 -3.13857 3.02885 -0.15048 -0.03539 3.06847 -1.27639 2.88087 0.82259 1.79384 -0.33208 -2.39036 -1.21719 0.88369 2.99717 0.87256 2.97344 -1.19626 2.97002 -1.21228 0.90120 -1.12605 0.97520 3.08327 0.96060 3.06185 -1.11326 3.05649 -1.12544 0.98263 -1.47146 0.72321 2.80838 0.62984 2.82451 -1.37350 2.72385 -1.36467 0.72051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000460 0.000063 0.009442 0.002406 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.413254e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 8 9 16 16 16 17 17 17 18 18 18 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 30 4 10 11 28 5 12 13 29 6 14 15 30 25 26 27 19 20 21 19 20 22 19 21 23 20 21 24 25 31 32 26 33 34 27 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.8747 1.6266 1.6143 1.8881 1.869 1.6243 1.6184 1.8874 1.8823 1.6313 1.6147 1.8905 1.4762 1.4765 1.4776 1.2566 1.2574 1.2633 1.4113 1.412 1.4835 1.4159 1.4077 1.4833 1.4138 1.4084 1.4856 1.537 1.1009 1.104 1.5349 1.101 1.1039 1.5393 1.1014 1.104 1.1059 1.1065 1.1044 1.1071 1.1052 1.1052 1.1013 1.0988 1.0981 1.1024 1.099 1.098 1.0996 1.1037 1.0982 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 4 4 4 10 10 11 5 5 5 12 12 13 6 6 6 14 14 15 1 2 3 19 19 20 19 19 21 20 20 21 7 7 16 8 8 16 9 9 17 16 16 16 25 25 31 17 17 17 26 26 33 18 18 18 27 27 35 4 4 4 22 22 37 5 5 5 23 23 39 6 6 6 24 24 41 1 1 1 43 43 44 2 2 2 46 46 47 3 3 3 49 49 50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 16 16 16 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 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 10 11 28 11 28 28 12 13 29 13 29 29 14 15 30 15 30 30 25 26 27 20 22 22 21 23 23 21 24 24 16 17 17 16 18 18 17 18 18 25 31 32 31 32 32 26 33 34 33 34 34 27 35 36 35 36 36 22 37 38 37 38 38 23 39 40 39 40 40 24 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 107.9415 110.4853 94.264 118.6108 110.8296 111.9308 109.2264 108.8978 94.5491 117.9265 111.7167 111.9368 107.349 110.0 95.931 117.1367 111.8644 112.3381 114.1379 112.8171 114.8728 124.5639 116.9111 118.4919 124.4629 117.7856 117.7424 124.3746 116.5381 118.95 121.9406 122.8507 115.2037 123.113 121.5821 115.2815 121.739 122.7349 115.4894 113.1314 106.9315 108.4468 110.3246 108.0633 109.911 113.7734 106.6432 108.3661 110.0242 107.997 110.0038 114.3234 107.1611 107.2969 109.7153 108.425 109.8479 106.0882 110.7038 110.1255 111.081 108.9699 109.8013 106.1805 110.8683 110.3578 110.6642 108.8923 109.8064 111.9642 111.8751 103.9588 110.9028 109.5446 108.2935 104.8779 106.0627 105.654 113.3679 113.2276 112.7269 107.3193 105.3689 105.0558 112.901 112.6741 112.7621 104.648 105.0027 105.3109 113.4333 112.8566 114.38 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 10 11 28 4 4 4 10 10 10 11 11 11 12 13 29 5 5 5 12 12 12 13 13 13 14 15 30 6 6 6 14 14 14 15 15 15 1 1 1 2 2 2 3 3 3 20 20 22 22 19 19 22 22 19 19 19 20 20 20 21 21 23 23 19 19 23 23 19 19 19 21 21 21 21 21 24 24 20 20 24 24 20 20 20 21 21 21 16 16 16 31 31 31 32 32 32 17 17 17 33 33 33 34 34 34 18 18 18 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 4 4 4 28 28 28 28 28 28 28 28 28 5 5 5 29 29 29 29 29 29 29 29 29 6 6 6 30 30 30 30 30 30 30 30 30 25 25 25 26 26 26 27 27 27 19 19 19 19 20 20 20 20 22 22 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 25 25 25 43 44 45 43 44 45 43 44 45 26 26 26 46 47 48 46 47 48 46 47 48 27 27 27 49 50 51 49 50 51 49 50 51 22 37 38 23 39 40 24 41 42 7 17 7 17 8 18 8 18 25 31 32 25 31 32 7 16 7 16 9 18 9 18 26 33 34 26 33 34 8 16 8 16 9 17 9 17 27 35 36 27 35 36 4 37 38 4 37 38 4 37 38 5 39 40 5 39 40 5 39 40 6 41 42 6 41 42 6 41 -42.3993 88.7693 -155.9115 59.676 179.9117 -60.207 -51.3547 68.881 -171.2377 173.7762 -65.9881 53.8932 -67.4856 62.579 177.6254 59.1814 179.7421 -60.9532 -53.6032 66.9574 -173.7378 171.6581 -67.7812 51.5235 -26.4624 102.0166 -141.5951 48.9692 168.6781 -70.2273 -62.4212 57.2878 178.3823 163.4536 -76.8374 44.2571 158.6807 38.0705 -83.5436 172.6929 52.4375 -69.4498 98.7283 -26.4748 -143.1111 173.5299 -5.6745 -4.3388 176.4568 -175.1865 3.0768 2.6511 -179.0856 -72.4735 165.8675 47.3897 109.5235 -12.1355 -130.6134 -178.1908 1.0055 2.9285 -177.8752 -176.4726 5.6778 2.4086 -175.4411 105.341 -16.1394 -134.528 -73.6163 164.9033 46.5147 -177.1239 4.5837 -1.4413 -179.7338 173.506 -8.6681 -2.0797 175.7462 -73.1593 165.0349 47.1083 102.7688 -19.037 -136.9636 -69.7191 50.6466 171.7387 50.0129 170.3786 -68.5294 170.1984 -69.4359 51.6561 -64.7262 55.6617 176.4476 54.8542 175.242 -63.972 174.9348 -64.6774 56.1086 -84.2084 41.5292 161.0092 36.1857 161.9232 -78.5968 156.155 -78.1075 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474.3362999999999 AuxInfo=1/0/N:28,29,30,22,23,24,25,26,27,19,20,21,16,17,18,7,8,9,10,11,12,13,14,15,4,5,6,1,2,3/E:(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)/CRV:10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:51SSSOOOO1O1O1O1O1O1O1O1O1NNNC3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;;;;s7s16s17;s8s16s18;s9s17s18;s16;s17;s18;s4s22;s5s23;s6s24;s1;s2;s3;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1362927 0.1355338 0.1077483 -18.79988 -18.79737 -18.79732 -18.79731 -18.77899 -18.77869 -18.77848 -18.77293 -18.77260 -18.77237 -14.09839 -14.09837 -14.09832 -10.08775 -10.08771 -10.08770 -9.97687 -9.97671 -9.97641 -9.97508 -9.97499 -9.97488 -9.93430 -9.93393 -9.93369 -7.95718 -7.95690 -7.95669 -5.97690 -5.97661 -5.97641 -5.97428 -5.97399 -5.97379 -5.97259 -5.97230 -5.97209 -1.12694 -1.12658 -1.12636 -1.06208 -1.04154 -1.04152 -0.99593 -0.99561 -0.99541 -0.97400 -0.97381 -0.97366 -0.93732 -0.89550 -0.89544 -0.77199 -0.77160 -0.77092 -0.73844 -0.71822 -0.71811 -0.65808 -0.65798 -0.65088 -0.61128 -0.61109 -0.60570 -0.57132 -0.55972 -0.55946 -0.53274 -0.52960 -0.52938 -0.51364 -0.49559 -0.48687 -0.48665 -0.47348 -0.47339 -0.47044 -0.46016 -0.45978 -0.44869 -0.44409 -0.44393 -0.43755 -0.42697 -0.42683 -0.42407 -0.41699 -0.41677 -0.40689 -0.40108 -0.39958 -0.39956 -0.39385 -0.39376 -0.38994 -0.37917 -0.37892 -0.37704 -0.37319 -0.37288 -0.35057 -0.35025 -0.34708 -0.30631 -0.30607 -0.30106 -0.29834 -0.29816 -0.29519 -0.29099 -0.29066 -0.29051 -0.28794 -0.28663 -0.28648 -0.28394 -0.28387 -0.27619 -0.27578 -0.27551 -0.26280 -0.25811 -0.25189 -0.25179 -0.08404 -0.08393 -0.04844 -0.04573 -0.04537 -0.01181 -0.00138 -0.00096 0.00078 0.02714 0.03769 0.03801 0.04410 0.05101 0.05116 0.05418 0.05846 0.05891 0.06463 0.07818 0.07829 0.07856 0.08414 0.08426 0.10057 0.10078 0.10108 0.11491 0.11502 0.12090 0.13088 0.13364 0.13368 0.15171 0.15402 0.15432 0.16309 0.16579 0.16611 0.16780 0.16974 0.17015 0.18054 0.18336 0.18380 0.19017 0.19578 0.20348 0.20377 0.21831 0.21890 0.22945 0.23247 0.23304 0.23675 0.23944 0.23986 0.24774 0.25662 0.25830 0.25842 0.28313 0.28347 0.29856 0.29976 0.29992 0.32072 0.32112 0.33094 0.33142 0.33352 0.33875 0.34801 0.34848 0.36472 0.37167 0.37392 0.37410 0.39388 0.40862 0.41325 0.41345 0.42491 0.42540 0.43489 0.45112 0.45210 0.47200 0.47254 0.47305 0.48588 0.51124 0.51145 0.53526 0.54004 0.54021 0.54817 0.55848 0.55900 0.55962 0.56580 0.59039 0.59177 0.59270 0.60114 0.60256 0.60340 0.62193 0.62337 0.65514 0.65653 0.65747 0.68448 0.68595 0.68657 0.70383 0.70530 0.71442 0.73938 0.74003 0.74457 0.74624 0.75378 0.75823 0.76744 0.76953 0.76998 0.78956 0.79145 0.79310 0.81910 0.82197 0.82827 0.84618 0.84760 0.86218 0.88514 0.88614 0.90046 0.90481 0.90591 0.91513 0.93411 0.93476 0.93852 0.94916 0.95049 0.95080 0.97731 0.97829 0.99892 0.99939 1.00099 1.01767 1.01887 1.02872 1.03378 1.07374 1.07406 1.07494 1.11541 1.11563 1.12977 1.14629 1.14711 1.15506 1.16352 1.17500 1.17607 1.19901 1.21917 1.22012 1.26082 1.26352 1.27479 1.31405 1.35950 1.36208 1.38402 1.39437 1.41655 1.47091 1.47200 1.47926 1.49573 1.49641 1.53591 1.53927 1.54238 1.67966 1.72241 1.72272 1.75882 1.76815 1.76878 5.01927 5.01948 5.02105 5.07212 5.07304 5.08505 5.13257 5.14964 5.15083 7.23013 7.24075 7.24157 22.30919 22.37499 22.37504 22.45344 22.46649 22.46707 22.56897 22.57003 22.57304 22.58466 22.58825 22.58851 31.42028 31.49433 31.49483 41.44681 41.44747 41.44796 41.49333 41.49803 41.49836 41.51660 41.54077 41.54094 41.55213 41.55519 41.55585 191.46723 191.47912 191.47998 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 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27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.2225 -0.0532 8.3684 8.3715 -212.0913 -212.8089 -212.3259 0.0556 -0.2298 0.0328 0.3174 -0.4002 0.0828 0.0556 -0.2298 0.0328 -72.8602 12.2865 305.3218 88.2010 -14.9114 147.4771 1.3932 0.1244 147.3662 0.2077 -6104.0709 -6181.5005 -3824.5113 13.9823 286.1696 9.0796 -235.3710 1.5757 -4.6692 -2061.3376 -1777.6896 -1779.7107 234.5174 -306.2239 -2.7048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474.3362999999999 AuxInfo=1/0/N:28,29,30,22,23,24,25,26,27,19,20,21,16,17,18,7,8,9,10,11,12,13,14,15,4,5,6,1,2,3/E:(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)/CRV:10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:51SSSOOOO1O1O1O1O1O1O1O1O1NNNC3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;;;;s7s16s17;s8s16s18;s9s17s18;s16;s17;s18;s4s22;s5s23;s6s24;s1;s2;s3;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1300332 0.1266627 0.1073390 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= 336 337 337 338 340 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 27495 NPrTT= 137193 LenC2= 22951 LenP2D= 66718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 2.56D-03 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 344 344 344 344 344 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2726.76041720858 -2726.16428567458 0.596131534005 -2727.58186566799 -1.417579993412 -2727.70358539476 -0.121719726772 -2728.22968029487 -0.526094900113 -2728.27267867699 -0.042998382117 -2728.28491354397 -0.012234866979 -2728.28582152403 -0.000907980065 -2728.28585706223 -0.000035538194 -2728.28586196749 -0.000004905259 -2728.28557788285 0.000284084640 -2728.28558185674 -0.000003973892 -2728.28558008986 0.000001766879 -2728.28558231172 -0.000002221862 -2728.28558239815 -0.000000086429 -2728.28558239968 -0.000000001526 -2728.28558240049 -0.000000000817 -2728.28558240049 0.000000000006 -2728.28558240065 -0.000000000160 -2728.28558240 19 2.723299150212e+03 -1.512478822214e+04 5.326892639014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424912 IEndB= 424912 NGot= 939524096 MDV= 939250147 LenX= 939250147 LenY= 939115750 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.75462546e-02 -2.09283329e-02 3.29237521e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 -0.064482808 0.032113760 0.080946266 0.008565013 -0.073163181 0.079797166 0.061550233 0.040065543 0.079499119 -0.027362596 -0.028225029 0.027892378 0.039614793 -0.009639788 0.026704680 -0.010323792 0.037872130 0.028262271 0.042661298 -0.048775108 -0.001004782 -0.063766630 -0.012549187 -0.000104653 0.020927292 0.061464886 -0.000709977 0.162289889 0.080402828 -0.001422582 -0.046226810 -0.127097103 -0.143031561 -0.152529114 0.097553120 0.005212205 0.127482617 0.028019118 -0.147303109 -0.012085369 -0.181010978 -0.001159231 -0.089019233 0.103625286 -0.141638183 -0.000343352 0.006164941 -0.001476826 -0.005265835 -0.003495893 -0.001624818 0.005502138 -0.002858015 -0.001521106 -0.045751246 0.047561448 0.006854627 0.064284113 0.015966232 0.005898745 -0.018195808 -0.063708027 0.006526859 0.003540676 -0.000140097 0.011544369 -0.001273120 0.003271282 0.011496942 -0.001847165 -0.002949202 0.011556100 0.011879776 -0.010796669 0.015978634 0.003278571 0.015596264 0.016227034 -0.014692146 -0.004946459 0.016142585 -0.066180024 0.078023704 0.011891276 -0.032287103 -0.096857108 0.011324059 0.100579553 0.017956508 0.010457842 0.012582223 0.003209102 -0.002823516 -0.000468746 0.003148926 -0.005083412 -0.009145783 0.009252773 -0.002611806 -0.002555523 -0.001908161 -0.005073236 -0.003519854 -0.012542055 -0.002615380 0.002871925 -0.001183574 -0.005114286 -0.004038347 -0.001403344 0.003610509 0.003242019 0.005163419 0.002256032 0.003484037 -0.002924428 0.003612526 -0.006047890 0.000153980 0.002305200 0.000974777 0.004258654 0.003596438 0.002905086 -0.005361499 0.002227018 0.007974902 -0.013128468 -0.001104456 0.005637110 -0.011312506 -0.003213452 0.008062486 -0.009086502 -0.001722445 0.003670472 0.011485636 -0.001756612 0.007067743 0.013939286 -0.001088613 0.006771279 0.010671062 -0.003137086 -0.011927069 -0.002413391 -0.001574422 -0.015512204 -0.000300884 -0.000795839 -0.012552456 0.000836766 -0.003109492 0.181010978 0.045679998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2728.55358629560 -2728.55361486269 -0.000028567093 -2728.55360400682 0.000010855867 -2728.55361569792 -0.000011691095 -2728.55361593920 -0.000000241279 -2728.55361600582 -0.000000066618 -2728.55361603878 -0.000000032966 -2728.55361603977 -0.000000000985 -2728.55361603996 -0.000000000193 -2728.55361603989 0.000000000065 -2728.55361603984 0.000000000057 -2728.55361604 11 2.718797856439e+03 -1.485924533103e+04 5.198974814240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424912 IEndB= 424912 NGot= 939524096 MDV= 939250147 LenX= 939250147 LenY= 939115750 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.326113 -88.322647 -88.319784 -18.815940 -18.815182 -18.811172 -18.799206 -18.797483 -18.791886 -18.790617 -18.790114 -18.789022 -18.782687 -18.779247 -18.778772 -14.092075 -14.090824 -14.090203 -10.078152 -10.074342 -10.074079 -9.977816 -9.975965 -9.971746 -9.970239 -9.967407 -9.967244 -9.960661 -9.957406 -9.955530 -7.917074 -7.913356 -7.910453 -5.936896 -5.935672 -5.933954 -5.933047 -5.932072 -5.930341 -5.930236 -5.929125 -5.927398 -1.035795 -1.012556 -1.008305 -1.005202 -1.002230 -1.001315 -0.935466 -0.935171 -0.931293 -0.921286 -0.910342 -0.904105 -0.902904 -0.889993 -0.889324 -0.747225 -0.743344 -0.739859 -0.725183 -0.709556 -0.708341 -0.649148 -0.647897 -0.631716 -0.607005 -0.601986 -0.600121 -0.586517 -0.572686 -0.568383 -0.509608 -0.495542 -0.493904 -0.490429 -0.480544 -0.469389 -0.466309 -0.458059 -0.454567 -0.453661 -0.449662 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1.161582 1.168610 1.175438 1.193961 1.214982 1.229873 1.236612 1.259369 1.289654 1.336774 1.346599 1.355091 1.372272 1.425572 1.444049 1.458124 1.484680 1.486317 1.522060 1.550086 1.647543 1.661065 1.682020 1.697029 1.719660 1.737454 5.015711 5.025405 5.029054 5.038400 5.040676 5.067307 5.097658 5.110961 5.129291 7.198817 7.207333 7.231126 22.311718 22.379027 22.381523 22.455576 22.480972 22.488534 22.520879 22.525075 22.527269 22.580767 22.584092 22.587768 31.440745 31.498567 31.499469 41.372344 41.377660 41.384246 41.384565 41.391357 41.396464 41.469127 41.473137 41.473801 41.524409 41.535979 41.545728 191.415039 191.423403 191.448608 121.098342 121.098465 121.098472 29.118471 29.118395 29.118488 29.118770 29.118673 29.119098 29.118766 29.119234 29.118572 29.116970 29.116906 29.116981 22.044079 22.043919 22.044091 15.958395 15.958262 15.958327 15.958908 15.958440 15.957292 15.958611 15.957223 15.957251 15.952584 15.952661 15.952774 18.407095 18.407419 18.407470 17.470022 17.475028 17.476953 17.470740 17.475530 17.476612 17.470511 17.475533 17.477037 2.136741 2.572151 2.565705 2.564036 2.511828 2.504613 2.635456 2.642902 2.628779 2.455817 2.875260 2.874505 2.871961 2.196704 2.202587 1.783724 1.939011 1.931914 1.786098 1.747929 1.754206 1.915668 1.918863 1.862656 2.317973 2.315958 1.855345 2.100520 1.952624 1.943201 1.342018 1.722177 1.761927 1.776014 1.431103 1.420655 1.584857 1.746207 1.803070 1.794876 1.880482 1.982370 1.836064 1.585796 1.365269 2.089292 1.348697 1.813746 1.540109 1.397073 1.573832 1.787065 1.611881 1.806405 1.923457 1.662360 1.774554 1.743791 1.626452 1.724506 1.641397 1.677919 1.738248 1.911810 1.890495 1.896491 2.248010 2.234999 2.265018 2.256481 2.262873 2.225124 2.267404 2.265699 2.219833 2.262485 2.251447 2.242654 2.283504 2.291977 2.296893 2.234053 2.228996 2.419761 2.385918 2.347794 2.513438 3.348850 3.405466 3.409324 2.462643 2.661876 2.587231 2.991938 3.041443 2.615589 2.583062 2.570326 2.889188 2.911064 2.932290 2.432054 2.098092 2.003016 1.901435 1.871131 2.023699 1.750749 1.765879 1.861042 1.530556 1.679674 1.518058 1.340657 1.429389 1.425451 1.442498 1.644818 1.807147 1.425931 1.453112 1.588138 1.322748 1.337443 1.342174 1.544707 1.119094 1.396301 1.323701 1.541476 1.883558 1.922133 1.695346 1.479590 1.769715 1.388890 1.658106 1.780694 1.536711 1.393184 1.503147 1.730554 1.587078 1.552868 1.786750 1.461915 1.569382 1.576127 1.586614 1.907998 1.876957 1.980880 1.895369 2.315188 2.025485 2.102166 1.867778 2.082275 2.620019 2.587217 1.964604 2.140726 2.207813 2.056729 1.708816 1.974775 2.120358 2.279677 2.861714 2.277011 2.343090 2.260052 2.606977 2.253748 2.536200 2.528079 2.330679 2.973341 2.634977 2.519109 2.546298 2.275729 2.570362 2.394691 2.560103 2.543316 2.605988 2.526110 2.377592 2.295139 2.538388 2.566497 2.422064 2.475945 2.496916 2.518192 2.496226 2.468031 2.566571 2.591973 2.527969 2.583872 2.661409 2.703935 2.635793 2.699708 2.663066 2.775355 2.681298 2.633072 2.837324 2.741042 2.881196 2.765976 2.690721 2.820285 2.812874 2.720928 2.752314 2.812918 2.856661 2.820960 2.773943 2.873313 2.834414 2.928104 2.966635 2.939203 2.862180 2.778937 2.946240 2.937570 2.972270 2.961112 2.861995 2.880391 2.940896 3.014743 3.044743 2.919236 2.963700 2.933139 2.814153 2.905402 2.884605 2.982575 2.875392 2.785335 2.791635 2.843588 2.839593 2.857436 2.842939 2.758713 3.010462 2.788265 2.988202 3.212009 3.100660 2.997579 3.374029 3.388804 3.379766 3.079383 3.093562 4.009890 4.060993 3.858545 3.827487 4.407238 4.450840 4.204621 4.021132 4.153085 4.117647 4.184602 5.082401 5.035721 5.143659 5.134361 5.206944 5.253513 13.843179 13.841479 13.861175 13.848711 13.866014 13.869150 13.819424 13.803922 13.800544 29.673176 29.671537 29.678333 57.390706 57.397630 57.397190 57.408221 57.407849 57.407678 57.395997 57.395788 57.395880 57.381844 57.382185 57.382688 80.074212 80.073352 80.073373 105.857141 105.858143 105.856312 105.856616 105.855742 105.855473 105.848621 105.848027 105.846506 105.842940 105.842946 105.842175 495.186649 495.194584 495.228308 2.718797856439D+03 PT70027.100S Sun Feb 4 23:42:25 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 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0.38598 1.13249 0.85918 0.96842 0.87118 1.27861 1.04746 1.06136 0.41958 0.24466 0.39781 1.13282 0.85899 0.97104 1.02480 0.85907 1.23906 1.17679 0.30862 0.51840 0.49901 1.13289 0.85885 0.98465 1.01632 1.17743 0.94393 1.13168 0.46011 0.33994 0.45326 1.13283 0.85897 0.97393 1.02005 1.01634 1.11914 1.13599 0.39033 0.44456 0.47210 1.13289 0.85887 0.98306 1.01889 0.85433 1.23086 1.16869 0.29689 0.49321 0.47483 1.13283 0.85896 0.97364 1.02759 1.18998 0.92042 1.15998 0.50157 0.32458 0.46713 1.13289 0.85886 0.98425 1.01804 1.09924 1.24091 0.91295 0.43207 0.49324 0.32970 1.15918 0.83100 0.82225 0.72360 0.95817 0.97330 1.16337 0.03437 0.11657 0.43657 1.15917 0.83100 0.82209 0.72211 0.97262 0.95991 1.16282 0.12102 0.03224 0.43091 1.15918 0.83098 0.82127 0.73111 0.96796 0.96570 1.16098 0.07435 0.08633 0.42202 1.17443 0.81438 0.79257 0.12863 0.85877 0.85991 0.78952 0.08734 0.06421 0.14777 1.17443 0.81437 0.79307 0.12868 0.86947 0.84855 0.78845 0.03849 0.11192 0.14704 1.17444 0.81436 0.79315 0.13620 0.85294 0.86597 0.78574 0.09772 0.04585 0.14499 1.17430 0.81418 0.73602 0.64942 0.98671 0.74518 0.91338 0.17097 0.04202 0.11547 1.17429 0.81418 0.73513 0.65300 0.74955 0.99119 0.90527 0.07042 0.16530 0.10156 1.17431 0.81418 0.73820 0.63219 0.85819 0.86264 0.92419 0.08688 0.12044 0.11535 1.17441 0.81420 0.74784 0.62241 0.86640 0.92417 0.79979 0.12690 0.14364 0.03035 1.17440 0.81418 0.74704 0.62129 0.97611 0.80156 0.81373 0.18917 0.07267 0.03035 1.17442 0.81420 0.75021 0.60555 0.87884 0.91996 0.78678 0.12145 0.18648 0.06245 1.17431 0.81413 0.74085 0.82545 0.90128 0.82665 0.96182 0.16477 0.13210 0.20272 1.17430 0.81412 0.73795 0.84595 1.01371 0.71656 0.96035 0.22576 0.07737 0.19663 1.17431 0.81412 0.73965 0.84881 0.81123 0.87324 1.00453 0.13848 0.15300 0.20953 0.50356 0.22438 0.50621 0.24133 0.50343 0.22424 0.50681 0.23916 0.50417 0.22888 0.50662 0.24992 0.50603 0.21792 0.51261 0.25709 0.51211 0.23614 0.51075 0.24593 0.50617 0.22479 0.50882 0.24344 0.48796 0.16779 0.49999 0.21927 0.49958 0.21487 0.48633 0.13316 0.50032 0.22341 0.49923 0.21340 0.49526 0.19154 0.48684 0.15980 0.49999 0.21337 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S S S O O O O O O O O O O O O N N N 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 1.083138 1.071096 1.057753 -0.409610 -0.410336 -0.390699 -0.243640 -0.246779 -0.280768 -0.588591 -0.499069 -0.564255 -0.512523 -0.556658 -0.502168 -0.218372 -0.213890 -0.219893 0.282471 0.285509 0.288645 -0.347638 -0.359898 -0.326567 -0.250105 -0.240495 -0.300333 -0.744083 -0.762688 -0.766904 0.272064 0.252460 0.272333 0.254029 0.266943 0.243456 0.276043 0.230293 0.251745 0.243314 0.269037 0.247746 0.344249 0.280739 0.285551 0.380512 0.276267 0.287366 0.313202 0.353367 0.286638 0.00000 -3.27325653e-02 8.41615832e-01 1.58650670e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0832 2.1392 4.0325 4.5655 -210.4814 -209.1246 -197.1142 -7.4018 0.2755 2.0632 -4.9080 -3.5512 8.4592 -7.4018 0.2755 2.0632 -63.8292 128.6519 169.3009 33.2945 11.9835 95.4022 1.4243 -4.7651 108.0407 23.1567 -5840.5518 -5966.9429 -4690.9580 -327.3736 689.9198 -328.1236 -678.1780 356.7293 -72.2621 -1939.9000 -1819.1301 -1815.8841 199.3699 -93.5661 -130.5831 0 -2728.553616 2.887E-9 6.389E-5 -3.6489845,-2.6401933,6.2891778,-5.5030658,0.2048206,1.5339526 C01 [X(C12H21N3O12S3)] -0.0327326 0.8416158 1.5865067 @ -0.000065076 -0.000323705 -0.000166469 0.000161593 0.000078367 -0.000042655 -0.000088286 -0.000013481 -0.000064568 -0.000068013 0.000158646 0.000188326 -0.000093665 -0.000029640 0.000184990 -0.000045784 0.000000010 -0.000126741 0.000023121 -0.000031936 -0.000016930 0.000000815 -0.000013246 0.000014122 0.000038830 0.000060385 0.000003711 0.000116755 0.000083294 0.000037684 0.000031094 0.000124994 0.000023027 -0.000009618 -0.000022363 -0.000003528 -0.000144692 -0.000036514 0.000036738 0.000001995 0.000000694 0.000018789 0.000098524 0.000037109 0.000135718 0.000037413 -0.000054629 0.000010162 0.000068042 0.000020266 0.000034084 0.000019201 -0.000010903 0.000007408 -0.000073206 0.000126590 -0.000043132 0.000045016 0.000022539 -0.000005075 -0.000112105 -0.000140220 0.000036721 0.000022074 -0.000003036 -0.000017441 -0.000064316 0.000024690 0.000084846 -0.000012215 0.000019335 0.000020216 0.000015903 -0.000055702 -0.000045729 0.000105692 -0.000048500 -0.000203503 0.000027252 -0.000058982 0.000067369 0.000065798 0.000054638 -0.000013308 -0.000107928 0.000108372 -0.000043152 0.000003190 -0.000001821 0.000013312 -0.000003019 -0.000006464 0.000019364 -0.000002897 -0.000011108 -0.000001262 0.000000581 -0.000006882 -0.000025933 0.000000354 -0.000002969 -0.000001499 0.000001672 0.000004025 0.000005489 0.000015467 -0.000002808 0.000000264 -0.000007110 0.000002461 -0.000024323 -0.000010568 0.000001783 0.000005402 0.000012572 0.000003263 -0.000002382 -0.000007508 -0.000005544 -0.000009308 -0.000007896 -0.000001449 -0.000011874 0.000010691 0.000002402 -0.000016441 -0.000014675 -0.000028854 -0.000025406 -0.000027264 -0.000008667 0.000011629 0.000000054 0.000025018 0.000039286 -0.000001152 -0.000013609 0.000068065 0.000075270 -0.000008522 -0.000072943 0.000007150 -0.000006016 -0.000027502 -0.000009346 -0.000013014 -0.000026779 -0.000031316 0.000002579 -0.000020433 0.000001531 -0.000000873 -0.000008406 474.3362999999999 AuxInfo=1/0/N:28,29,30,22,23,24,25,26,27,19,20,21,16,17,18,7,8,9,10,11,12,13,14,15,4,5,6,1,2,3/E:(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)/CRV:10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:51SSSOOOO1O1O1O1O1O1O1O1O1NNNC3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;;;;s7s16s17;s8s16s18;s9s17s18;s16;s17;s18;s4s22;s5s23;s6s24;s1;s2;s3;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000239517 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C12H21N3O12S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 474.3362999999999 0 1 AuxInfo=1/0/N:28,29,30,22,23,24,25,26,27,19,20,21,16,17,18,7,8,9,10,11,12,13,14,15,4,5,6,1,2,3/E:(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)/CRV:10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:51SSSOOOO1O1O1O1O1O1O1O1O1NNNC3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;;;;s7s16s17;s8s16s18;s9s17s18;s16;s17;s18;s4s22;s5s23;s6s24;s1;s2;s3;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19788.inp" -scrdir="/scratch/" chk=000239517-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 000239517 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 32 32 32 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 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 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| 0.000576 0.000109 0.090909 0.024139 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.101770e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4212.9190454472 366 840 366 129 129 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 51 51 51 1.00e+00 60 F C12H21N3O12S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474.3362999999999 AuxInfo=1/0/N:28,29,30,22,23,24,25,26,27,19,20,21,16,17,18,7,8,9,10,11,12,13,14,15,4,5,6,1,2,3/E:(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)/CRV:10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:51SSSOOOO1O1O1O1O1O1O1O1O1NNNC3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;;;;s7s16s17;s8s16s18;s9s17s18;s16;s17;s18;s4s22;s5s23;s6s24;s1;s2;s3;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1300332 0.1266627 0.1073390 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= 27495 NPrTT= 137193 LenC2= 22951 LenP2D= 66718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 2.56D-03 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 343 343 343 344 345 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2726.85583048579 -2727.16077760029 -0.304947114498 -2723.87045496330 3.290322636984 -2724.67418705280 -0.803732089500 -2725.12632878349 -0.452141730688 -2728.21364187890 -3.087313095407 -2724.59927709347 3.614364785430 -2728.11980454071 -3.520527447242 -2728.29944508883 -0.179640548117 -2728.50945966239 -0.210014573564 -2728.54617416588 -0.036714503485 -2728.55081385092 -0.004639685040 -2728.55303538948 -0.002221538568 -2728.55329847378 -0.000263084293 -2728.55334016390 -0.000041690120 -2728.55335754813 -0.000017384237 -2728.55336218022 -0.000004632084 -2728.55332880314 0.000033377074 -2728.55332987399 -0.000001070844 -2728.55332735045 0.000002523541 -2728.55333214169 -0.000004791246 -2728.55333262105 -0.000000479353 -2728.55333265596 -0.000000034910 -2728.55333266163 -0.000000005679 -2728.55333266213 -0.000000000494 -2728.55333266225 -0.000000000121 -2728.55333266200 0.000000000249 -2728.55333266220 -0.000000000197 -2728.55333266 28 2.718799587199e+03 -1.485924738684e+04 5.198975421529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 425512 IEndB= 425512 NGot= 939524096 MDV= 939249547 LenX= 939249547 LenY= 939115150 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523216 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 3.06D-14 1.00D-09 XBig12= 6.06D+02 6.15D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 3.06D-14 1.00D-09 XBig12= 5.71D+02 3.91D+00. 153 vectors produced by pass 2 Test12= 3.06D-14 1.00D-09 XBig12= 2.24D+00 1.92D-01. 153 vectors produced by pass 3 Test12= 3.06D-14 1.00D-09 XBig12= 1.60D-03 2.42D-03. 135 vectors produced by pass 4 Test12= 3.06D-14 1.00D-09 XBig12= 3.22D-07 3.34D-05. 19 vectors produced by pass 5 Test12= 3.06D-14 1.00D-09 XBig12= 2.78D-11 4.83D-07. 3 vectors produced by pass 6 Test12= 3.06D-14 1.00D-09 XBig12= 7.90D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 769 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.706 0.823 272.196 -3.347 -2.715 251.620 613.400 -1.618 574.562 -28.115 -25.668 555.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14146.100S Mon Feb 5 00:41:49 2018 -88.32609 -88.32265 -88.31976 -18.81590 -18.81517 -18.81116 -18.79919 -18.79747 -18.79189 -18.79062 -18.79008 -18.78900 -18.78267 -18.77925 -18.77878 -14.09205 -14.09083 -14.09020 -10.07813 -10.07433 -10.07408 -9.97782 -9.97596 -9.97174 -9.97024 -9.96741 -9.96724 -9.96067 -9.95741 -9.95552 -7.91706 -7.91336 -7.91043 -5.93688 -5.93566 -5.93394 -5.93305 -5.93208 -5.93034 -5.93022 -5.92911 -5.92738 -1.03580 -1.01255 -1.00831 -1.00519 -1.00223 -1.00132 -0.93546 -0.93517 -0.93129 -0.92129 -0.91034 -0.90411 -0.90289 -0.88999 -0.88933 -0.74723 -0.74335 -0.73986 -0.72519 -0.70956 -0.70834 -0.64915 -0.64790 -0.63172 -0.60701 -0.60198 -0.60012 -0.58652 -0.57269 -0.56838 -0.50961 -0.49554 -0.49390 -0.49042 -0.48054 -0.46939 -0.46631 -0.45806 -0.45456 -0.45366 -0.44966 -0.44454 -0.44155 -0.43434 -0.43124 -0.42238 -0.41911 -0.41676 -0.41454 -0.41248 -0.40858 -0.40724 -0.40227 -0.39805 -0.39619 -0.38979 -0.38661 -0.38089 -0.37935 -0.37794 -0.37580 -0.37063 -0.37021 -0.34720 -0.34448 -0.34005 -0.28682 -0.28452 -0.28257 -0.28208 -0.28103 -0.27861 -0.27578 -0.27488 -0.27183 -0.27150 -0.26942 -0.26757 -0.26742 -0.26444 -0.26318 -0.26169 -0.25820 -0.24926 -0.24818 -0.24564 -0.24339 -0.13511 -0.12809 -0.12587 -0.07843 -0.07526 -0.07315 -0.07196 -0.06589 -0.02184 -0.01810 -0.01511 -0.00653 0.00132 0.00812 0.01231 0.03920 0.05317 0.05758 0.06108 0.06421 0.07343 0.07837 0.08166 0.08985 0.09269 0.10063 0.10526 0.10554 0.10867 0.11990 0.12426 0.13253 0.13581 0.13856 0.14378 0.14524 0.14861 0.14912 0.15491 0.15813 0.16024 0.16339 0.16577 0.16954 0.17108 0.17964 0.18414 0.18717 0.20153 0.21914 0.22293 0.22540 0.22604 0.23068 0.23733 0.24083 0.24444 0.24850 0.25065 0.25180 0.25367 0.26016 0.27073 0.27277 0.28224 0.28763 0.29279 0.29783 0.30673 0.31099 0.31314 0.33015 0.33659 0.33781 0.35728 0.36476 0.37030 0.38249 0.39558 0.39821 0.40562 0.41440 0.42246 0.42495 0.43239 0.43517 0.44697 0.45281 0.45614 0.46815 0.47791 0.48395 0.48690 0.49698 0.50316 0.51554 0.53360 0.56053 0.56864 0.57458 0.58564 0.59227 0.60356 0.61003 0.61558 0.62430 0.63662 0.64056 0.64431 0.64573 0.65631 0.66369 0.67364 0.68028 0.68399 0.69832 0.70296 0.71219 0.72191 0.72939 0.74118 0.74791 0.75189 0.76090 0.76482 0.77087 0.77906 0.78883 0.79627 0.80124 0.80410 0.81124 0.83253 0.83324 0.84305 0.84773 0.85427 0.86449 0.86804 0.88370 0.89211 0.90106 0.91028 0.92128 0.92996 0.93403 0.94829 0.95363 0.95752 0.96466 0.96913 0.97482 0.98171 1.00139 1.01007 1.02740 1.03052 1.04021 1.04940 1.06084 1.08137 1.09125 1.09895 1.11017 1.11704 1.12130 1.12467 1.13940 1.15043 1.16161 1.16859 1.17544 1.19396 1.21501 1.22988 1.23661 1.25938 1.28964 1.33676 1.34660 1.35508 1.37226 1.42559 1.44404 1.45814 1.48471 1.48634 1.52215 1.55014 1.64757 1.66110 1.68209 1.69708 1.71971 1.73749 5.01570 5.02541 5.02905 5.03841 5.04069 5.06736 5.09766 5.11100 5.12928 7.19882 7.20735 7.23116 22.31173 22.37904 22.38154 22.45557 22.48097 22.48854 22.52087 22.52508 22.52727 22.58077 22.58409 22.58777 31.44076 31.49857 31.49948 41.37236 41.37768 41.38426 41.38458 41.39136 41.39648 41.46914 41.47316 41.47382 41.52441 41.53598 41.54574 191.41504 191.42342 191.44863 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S S S O O O O O O O O O O O O N N N 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 1.083350 1.070983 1.058285 -0.409710 -0.410428 -0.390966 -0.243730 -0.246786 -0.281020 -0.588657 -0.499119 -0.564229 -0.512510 -0.556996 -0.502178 -0.218423 -0.214222 -0.220226 0.282819 0.285493 0.289578 -0.347703 -0.359723 -0.326194 -0.250006 -0.240270 -0.300447 -0.744096 -0.762677 -0.767066 0.272062 0.252477 0.272264 0.253975 0.266822 0.243393 0.275971 0.230311 0.251605 0.243288 0.269045 0.247804 0.344240 0.280727 0.285531 0.380497 0.276275 0.287362 0.313196 0.353370 0.286656 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S S O O O O O O O O O O O O N N N C C C C C C C C C C C C 1.083350 1.070983 1.058285 -0.409710 -0.410428 -0.390966 -0.243730 -0.246786 -0.281020 -0.588657 -0.499119 -0.564229 -0.512510 -0.556996 -0.502178 -0.218423 -0.214222 -0.220226 0.282819 0.285493 0.289578 0.176836 0.166517 0.184022 0.256276 0.254623 0.216401 0.166402 0.181458 0.186156 0.00000 -4.47567769e-01 -1.40631899e+00 -1.02433730e+00 2.80706370e+02 8.22751532e-01 2.72196112e+02 -3.34681701e+00 -2.71536140e+00 2.51620010e+02 -9.8519 -8.5548 -4.3594 0.0013 0.0014 0.0020 19.6531 25.5475 30.6423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0489 25.4828 30.5768 36.7955 43.3592 48.9859 51.6909 56.8794 61.4884 69.2900 76.6323 89.5392 91.4139 98.7448 108.6655 118.1797 129.4656 153.0508 171.3175 180.0428 187.7904 201.4113 206.4659 212.5013 214.7613 226.0957 226.8359 232.4901 233.0347 244.0874 252.7953 258.0736 262.3049 295.5207 299.7191 301.0719 318.5991 326.3309 347.4446 351.4174 358.0737 359.5595 360.6389 369.7131 386.4151 397.5164 402.1501 426.4425 442.0985 444.5491 468.3458 492.8573 514.2085 547.6934 581.6547 585.1607 592.0081 600.4531 604.6360 662.6329 702.8809 704.5691 720.5670 751.4824 809.1964 824.5075 830.2954 838.3888 840.7850 844.9717 863.0795 870.7666 911.2216 914.6203 923.4886 957.2407 963.0398 968.0335 992.1421 1009.0471 1013.9561 1023.5552 1025.2241 1039.8329 1048.9364 1052.9732 1063.5140 1068.1290 1074.9494 1079.8161 1144.4960 1153.4029 1156.4177 1212.5997 1224.2046 1235.4480 1250.7976 1300.5360 1306.6637 1319.1417 1331.7990 1336.7497 1340.1178 1343.4545 1347.7673 1351.8687 1363.4185 1365.0007 1372.5535 1398.2296 1404.9127 1411.6289 1414.7344 1415.9430 1426.5503 1431.4333 1435.5973 1438.4272 1438.5912 1440.6382 1443.3911 1477.8412 1478.9893 1597.9553 1612.9454 1670.4879 2984.5915 2993.4287 2995.3200 2997.1983 3003.9396 3010.6260 3037.6307 3037.9644 3038.6561 3065.0948 3070.4690 3077.9310 3114.3508 3117.1281 3117.2154 3134.4980 3144.7723 3154.3647 3179.1567 3187.4847 3187.7994 9.8185 7.6060 7.7084 8.8285 10.0051 9.5876 7.6379 7.4652 7.0890 7.9275 7.5412 8.6812 8.5513 8.2716 5.9022 4.9227 5.4055 5.6770 3.1829 3.3561 3.4839 5.2092 1.8025 3.2382 2.0489 3.0926 2.2763 2.4674 2.4100 2.4332 2.2862 3.0115 3.3228 5.9035 6.3118 5.1732 2.3861 3.1398 9.4899 6.8735 6.5984 6.2336 6.1839 3.3567 4.6786 5.6867 7.1268 4.2253 6.8418 9.1358 5.7280 5.6461 4.3336 4.2674 3.8048 3.5901 8.8550 9.3284 9.2590 9.2020 9.9292 10.1987 4.9651 7.8696 3.1848 3.2500 10.4478 11.8487 9.2632 3.6236 3.2589 3.5298 4.0517 3.7468 4.0928 2.2444 2.5923 2.5469 2.3523 1.5383 1.6843 2.6126 2.2583 1.3677 1.6536 1.6102 1.6413 3.1233 2.7827 2.7622 2.6066 2.0992 2.1529 1.6766 1.3442 1.5057 2.1546 1.6284 1.5529 1.3520 1.1307 1.1284 1.1291 1.3225 1.3611 1.2427 1.3946 1.3733 1.3024 2.3118 1.9538 1.0540 1.0452 1.0410 1.1085 1.0936 1.0617 1.1918 1.0518 1.3154 1.0536 1.0865 1.0826 9.9106 10.7835 9.6869 1.0287 1.0543 1.0337 1.0548 1.0282 1.0580 1.0621 1.0628 1.0619 1.1073 1.1061 1.1056 1.1026 1.1026 1.1022 1.1062 1.1028 1.1057 1.1074 1.1076 1.1075 0.0021 0.0029 0.0042 0.0070 0.0111 0.0136 0.0120 0.0142 0.0158 0.0224 0.0261 0.0410 0.0421 0.0475 0.0411 0.0405 0.0534 0.0784 0.0550 0.0641 0.0724 0.1245 0.0453 0.0862 0.0557 0.0931 0.0690 0.0786 0.0771 0.0854 0.0861 0.1182 0.1347 0.3038 0.3341 0.2763 0.1427 0.1970 0.6750 0.5001 0.4985 0.4748 0.4739 0.2703 0.4116 0.5294 0.6791 0.4527 0.7879 1.0637 0.7403 0.8081 0.6751 0.7542 0.7584 0.7243 1.8285 1.9816 1.9943 2.3806 2.8902 2.9829 1.5189 2.6184 1.2287 1.3017 4.2437 4.9069 3.8582 1.5243 1.4303 1.5769 1.9821 1.8467 2.0565 1.2117 1.4165 1.4062 1.3643 0.9228 1.0203 1.6127 1.3985 0.8713 1.0720 1.0518 1.0938 2.0995 1.8945 1.8976 2.0117 1.6454 1.6963 1.4525 1.1869 1.3541 1.9861 1.6227 1.5621 1.3862 1.1816 1.1880 1.1947 1.4064 1.4567 1.3381 1.5274 1.5076 1.4456 2.6629 2.2721 1.2375 1.2326 1.2297 1.3291 1.3202 1.2892 1.4529 1.2824 1.6085 1.2933 1.3981 1.3952 14.9101 16.5291 15.9266 5.3989 5.5660 5.4643 5.5830 5.4663 5.6500 5.7743 5.7792 5.7768 6.1292 6.1439 6.1713 6.3009 6.3124 6.3101 6.4038 6.4256 6.4822 6.5946 6.6302 6.6308 5.2895 2.9193 0.3718 2.8910 1.7186 1.7548 1.3522 1.3369 2.7886 3.4655 2.0454 4.1955 4.9003 0.8746 0.9867 8.8908 11.5455 13.4976 4.8033 3.9982 6.5377 5.4991 2.2797 4.5695 7.3822 6.6794 8.1434 4.7312 6.6082 0.3601 1.4296 1.4199 3.9034 11.7725 11.7653 2.7339 1.0336 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