Gaussian 09 GINC-KIMIK2080 CBGUSER 000253938 EM64L-G09RevD.01 14-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 398.2814999999997 0 1 AuxInfo=1/0/N:26,17,29,27,28,24,25,21,22,19,20,14,23,18,15,12,10,11,16,13,9,8,6,7,5,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.3,22.1,23.1,24.1/rA:52SOOOOO1O1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;;s3;s4s10;s9s10;s2s5s11;s2s12;s1;s4s8;s5;s16;s15;s15;s19;s20;s21s22;s18;s18;s23;s24;s25;s27s28;s10;s11;s12;s13;s14;s14;s9;s9;s17;s17;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31006.inp" -scrdir="/scratch/" chk=000253938.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 000253938 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 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 2 2 3 4 4 5 5 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 26 27 27 28 28 29 3 6 7 15 13 14 10 11 16 13 17 16 12 36 37 11 12 30 13 31 14 32 33 34 35 19 20 18 38 39 40 24 25 21 41 22 42 23 43 23 44 26 27 45 28 46 47 48 49 29 50 29 51 52 1.7011 1.4393 1.4496 1.7047 1.4247 1.4483 1.4248 1.4481 1.3939 1.4231 1.4448 1.2054 1.4788 1.0151 1.0167 1.5455 1.5638 1.1161 1.544 1.1236 1.5401 1.1276 1.1094 1.1053 1.1067 1.4046 1.3996 1.4843 1.0962 1.0954 1.0931 1.4005 1.4017 1.3904 1.0963 1.3972 1.1065 1.4102 1.0882 1.4022 1.0883 1.4917 1.3981 1.1 1.3968 1.0892 1.1006 1.0983 1.1009 1.3982 1.0893 1.4002 1.0886 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 3 3 3 6 6 7 13 1 11 13 12 12 36 3 3 3 11 11 12 4 4 4 10 10 13 9 9 9 10 10 14 2 2 2 5 5 11 2 2 2 12 12 34 1 1 19 4 4 8 5 5 5 38 38 39 16 16 24 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 18 18 27 18 18 28 23 23 23 47 47 48 24 24 29 25 25 29 27 27 28 1 1 1 1 1 1 2 3 4 5 9 9 9 10 10 10 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 6 7 15 7 15 15 14 10 16 17 36 37 37 11 12 30 12 30 30 10 13 31 13 31 31 10 14 32 14 32 32 5 11 33 11 33 33 12 34 35 34 35 35 19 20 20 8 18 18 38 39 40 39 40 40 24 25 25 21 41 41 22 42 42 23 43 43 23 44 44 22 26 26 27 45 45 28 46 46 47 48 49 48 49 49 29 50 50 29 51 51 28 52 52 105.3282 105.4059 101.6361 118.4285 111.0695 113.0298 115.5153 120.3595 117.0519 114.1792 111.9454 111.5673 108.2794 112.0069 103.1548 110.1198 109.9684 109.286 112.226 110.116 106.1159 108.8403 114.9197 108.3934 108.3039 114.297 110.2499 107.4686 109.2351 107.0521 108.3223 110.2926 109.7046 103.1844 107.805 111.8233 113.9737 111.3729 101.897 108.5021 112.6022 110.487 111.6392 119.4408 120.792 119.7666 120.6508 108.8929 130.4269 102.544 110.3651 109.8597 110.9767 111.3384 111.4206 119.1251 119.8279 121.0221 120.2984 119.9773 119.7229 120.1054 120.4006 119.4861 120.038 120.0653 119.8961 120.2205 119.4114 120.3681 119.5568 119.5931 120.8492 119.2126 119.9187 120.8657 119.2601 120.382 120.3575 111.4269 113.0761 111.2117 106.9257 106.8763 106.9841 120.1463 119.6765 120.1771 120.085 119.8995 120.0153 120.2722 119.9186 119.8092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 6 7 15 3 3 6 6 7 7 14 14 14 13 13 13 1 1 1 16 16 16 11 11 17 17 17 13 13 13 36 36 36 37 37 37 3 3 3 12 12 12 30 30 30 3 3 3 11 11 11 30 30 30 4 4 4 10 10 10 31 31 31 9 9 9 10 10 10 32 32 32 1 1 20 20 1 1 19 19 4 4 8 8 16 16 25 25 16 16 24 24 15 15 41 41 15 15 42 42 19 19 43 43 20 20 44 44 21 21 21 22 22 22 18 18 45 45 18 18 46 46 24 24 50 50 25 25 51 51 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 3 3 3 15 15 15 15 15 15 13 13 13 14 14 14 10 10 10 11 11 11 16 16 13 13 13 17 17 17 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 24 24 24 24 25 25 25 25 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 10 10 10 19 20 19 20 19 20 5 11 33 12 34 35 11 12 30 10 13 31 8 18 2 11 33 38 39 40 10 14 32 10 14 32 4 13 31 4 13 31 4 13 31 9 14 32 9 14 32 9 14 32 2 5 33 2 5 33 2 5 33 2 34 35 2 34 35 2 34 35 21 41 21 41 22 42 22 42 24 25 24 25 27 45 27 45 28 46 28 46 23 43 23 43 23 44 23 44 22 26 22 26 21 26 21 26 47 48 49 47 48 49 29 50 29 50 29 51 29 51 28 52 28 52 27 52 27 52 111.1435 -14.8397 -132.9422 -135.1732 44.5464 -23.5461 156.1736 112.3533 -67.9271 62.9311 -55.6706 -177.4851 61.6465 -178.0738 -60.1759 98.7919 -142.9967 -23.0417 -96.0801 138.967 22.6077 -4.2616 177.5109 64.8932 -175.35 -49.313 -170.8002 -52.5197 70.7289 -47.7549 -171.2472 70.8891 73.7703 -49.722 -167.5857 -54.0466 65.6976 -173.008 -168.1272 -48.383 72.9114 68.2635 -171.9922 -50.6979 166.6138 -69.3491 47.7341 -73.7592 50.2778 167.361 48.1171 172.1541 -70.7627 171.314 51.1856 -73.5731 49.3774 -70.751 164.4902 -71.9658 167.9058 43.1471 69.8725 -43.8755 -169.4634 -56.514 -170.2621 64.15 -172.7911 73.4609 -52.127 -178.9552 1.4768 1.3222 -178.2458 178.9927 -2.034 -1.2886 177.6847 -95.1158 86.679 86.8874 -91.3179 -177.7341 2.8858 0.449 -178.931 177.7399 -2.0535 -0.4306 179.7759 -0.4722 179.7915 179.0969 -0.6393 0.4096 -179.5929 -178.573 1.4245 -0.4093 179.9283 179.3274 -0.3351 0.4411 -179.9008 -179.5564 0.1017 -56.7184 -177.1921 62.4142 123.6236 3.1499 -117.2437 -0.155 179.7662 179.219 -0.8598 0.1177 -179.7197 179.9113 0.0739 -0.1515 179.804 179.9276 -0.1169 0.1703 -179.7852 -179.9924 0.052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 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= 25200 NPrTT= 127937 LenC2= 21794 LenP2D= 65808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.62D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00364 0.00521 0.00595 0.00730 0.00810 0.00876 0.00912 0.01248 0.01270 0.01380 0.01558 0.01669 0.01822 0.01885 0.02001 0.02048 0.02072 0.02094 0.02097 0.02101 0.02106 0.02108 0.02115 0.02117 0.02127 0.02139 0.02162 0.02186 0.02246 0.02886 0.03345 0.03608 0.04590 0.04639 0.04877 0.05034 0.05269 0.05308 0.05700 0.05969 0.06376 0.06822 0.06884 0.07182 0.07287 0.07484 0.08298 0.09172 0.09774 0.10062 0.10485 0.10580 0.11339 0.11678 0.12089 0.13348 0.15110 0.15735 0.15848 0.15927 0.15951 0.15978 0.15990 0.15996 0.16000 0.16001 0.16001 0.16003 0.16004 0.16008 0.16022 0.16047 0.16088 0.16129 0.16348 0.16843 0.17684 0.18823 0.19240 0.21173 0.21819 0.22000 0.22012 0.22062 0.22995 0.23455 0.23775 0.23878 0.24991 0.25193 0.25345 0.25637 0.25772 0.27396 0.27578 0.28361 0.29160 0.30944 0.31034 0.31459 0.31916 0.32122 0.32671 0.32837 0.32957 0.33162 0.33359 0.33588 0.33619 0.33772 0.33878 0.34065 0.34103 0.34180 0.34250 0.34448 0.34864 0.34893 0.34973 0.34995 0.35023 0.35123 0.36536 0.37248 0.37464 0.38938 0.39360 0.39605 0.40313 0.41566 0.41607 0.41787 0.41860 0.42292 0.44768 0.44948 0.45058 0.45091 0.45583 0.45817 0.45976 0.46108 0.46520 0.47405 0.49393 0.53379 0.65271 0.98330 0.99631 RFO step: Lambda=-1.28354535D-07. 1 2 0.00100474 0.00000074 0.00000039 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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0.00010 0.00003 0.00003 0.00022 0.00023 -0.00018 -0.00016 -0.00012 -0.00011 0.00010 0.00009 0.00010 0.00009 0.00021 0.00024 0.00023 0.00022 0.00025 0.00025 0.00007 0.00007 -0.00012 -0.00012 0.00008 0.00012 0.00004 0.00008 -0.00010 -0.00008 -0.00010 -0.00008 0.00003 0.00001 -0.00001 -0.00003 3.60395 3.06003 3.07125 3.55573 2.77941 2.82093 2.77253 2.78940 2.66989 2.73574 2.78438 2.37106 2.75760 1.92897 1.93116 2.92383 2.98586 2.09341 2.90665 2.09328 2.90387 2.08978 2.09549 2.07853 2.08777 2.65819 2.65042 2.80867 2.08006 2.08794 2.09591 2.68176 2.68073 2.66508 2.06791 2.67344 2.07154 2.68659 2.07148 2.68195 2.07150 2.86806 2.66286 2.06894 2.66481 2.06524 2.08967 2.08420 2.09023 2.67500 2.06974 2.67461 2.07016 2.07103 1.92752 1.87026 1.69350 2.05569 1.89093 1.99110 1.96303 2.00583 2.01080 1.96307 2.04790 2.01867 2.00831 1.97110 1.84635 1.92284 1.91546 1.89092 1.91683 1.95819 1.89628 1.88679 1.99672 1.85142 1.86900 1.99389 1.91782 1.92133 1.87357 1.85425 1.89986 1.95805 1.90655 1.80789 1.92451 1.92704 1.93715 1.91963 1.82339 1.91291 1.94074 1.92284 1.94201 2.03141 2.08832 2.16342 2.13107 1.95953 2.19220 1.84656 1.93413 1.93162 1.92187 1.91887 1.91012 2.05473 2.13521 2.09325 2.05182 2.11064 2.12062 2.04192 2.12139 2.11878 2.11455 2.08012 2.08851 2.12360 2.07420 2.08535 2.07080 2.09996 2.11234 2.09546 2.07058 2.11713 2.09093 2.08472 2.10753 1.94067 1.94896 1.93971 1.88251 1.86762 1.88097 2.09410 2.09331 2.09577 2.09810 2.09108 2.09399 2.09452 2.09425 2.09441 1.90452 -0.35515 -2.41337 -2.52550 0.60803 -0.53052 2.60301 1.79634 -1.35331 1.13576 -1.00373 -3.06907 1.14038 -3.05852 -0.97610 1.76883 -2.41891 -0.34819 -1.55272 2.50531 0.48271 -0.04252 3.12702 1.14962 -3.00428 -0.85730 -3.11114 -1.02830 1.09413 -1.07935 3.09718 1.00494 1.38211 -0.72455 -2.81679 -1.01162 1.15883 -3.06820 -3.06696 -0.89651 1.15965 1.12338 -2.98936 -0.93320 2.97266 -1.17945 0.85099 -1.17903 0.95204 2.98248 0.89795 3.02903 -1.22372 3.10271 0.94328 -1.19779 0.89969 -1.25974 2.88237 -1.14643 2.97733 0.83626 1.10375 -0.90741 -3.06891 -1.07403 -3.08519 1.03650 -3.07419 1.19784 -0.96366 -3.12583 0.03072 0.02421 -3.10243 3.12927 -0.06187 -0.02103 3.07102 3.13439 -0.00788 0.02191 -3.12035 -3.13977 0.00820 0.00248 -3.13273 3.13840 -0.00745 -0.00388 3.13345 -0.00853 3.13743 3.11802 -0.01920 0.00223 3.13389 -3.08989 0.04177 -0.00864 -3.13681 3.12856 0.00039 0.01193 3.14000 -3.11967 0.00840 -1.01005 -3.11368 1.06850 2.14528 0.04166 -2.05934 0.00003 -3.13792 3.13507 -0.00289 0.00279 3.13888 -3.13449 0.00160 -0.00113 -3.13990 3.13682 -0.00195 -0.00029 3.13848 -3.13637 0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000015 0.005411 0.001005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.140289e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 2 2 3 4 4 5 5 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 26 27 27 28 28 29 3 6 7 15 13 14 10 11 16 13 17 16 12 36 37 11 12 30 13 31 14 32 33 34 35 19 20 18 38 39 40 24 25 21 41 22 42 23 43 23 44 26 27 45 28 46 47 48 49 29 50 29 51 52 1.9067 1.6193 1.6252 1.8815 1.4708 1.4927 1.4673 1.4761 1.4129 1.4477 1.4734 1.2547 1.4592 1.0207 1.0219 1.5473 1.5799 1.1078 1.5381 1.1077 1.5367 1.1059 1.1089 1.0999 1.1048 1.4067 1.4026 1.4863 1.1007 1.1049 1.1091 1.4192 1.4186 1.4103 1.0943 1.4147 1.0962 1.4217 1.0962 1.4192 1.0962 1.5177 1.4091 1.0948 1.4102 1.0929 1.1058 1.1029 1.1061 1.4156 1.0953 1.4154 1.0955 1.0959 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 3 3 3 6 6 7 13 1 11 13 12 12 36 3 3 3 11 11 12 4 4 4 10 10 13 9 9 9 10 10 14 2 2 2 5 5 11 2 2 2 12 12 34 1 1 19 4 4 8 5 5 5 38 38 39 16 16 24 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 18 18 27 18 18 28 23 23 23 47 47 48 24 24 29 25 25 29 27 27 28 1 1 1 1 1 1 2 3 4 5 9 9 9 10 10 10 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 6 7 15 7 15 15 14 10 16 17 36 37 37 11 12 30 12 30 30 10 13 31 13 31 31 10 14 32 14 32 32 5 11 33 11 33 33 12 34 35 34 35 35 19 20 20 8 18 18 38 39 40 39 40 40 24 25 25 21 41 41 22 42 42 23 43 43 23 44 44 22 26 26 27 45 45 28 46 46 47 48 49 48 49 49 29 50 50 29 51 51 28 52 52 110.425 107.1736 97.0255 117.7688 108.3453 114.097 112.4728 114.9194 115.2215 112.4687 117.3359 115.6623 115.0849 112.9133 105.7984 110.1686 109.756 108.3369 109.8378 112.182 108.6589 108.1139 114.4014 106.0802 107.0826 114.235 109.884 110.089 107.3411 106.253 108.8492 112.1878 109.2392 103.5857 110.2653 110.4095 110.9901 109.9847 104.4773 109.6066 111.1935 110.1673 111.2672 116.3812 119.6611 123.9558 122.1042 112.2738 125.6006 105.8028 110.8193 110.6754 110.1124 109.9408 109.4409 117.7285 122.3415 119.93 117.5617 120.9346 121.4979 116.9898 121.5499 121.3981 121.1527 119.1819 119.6649 121.6765 118.8442 119.4769 118.6482 120.3202 121.027 120.0627 118.6301 121.3062 119.8046 119.444 120.7509 111.1931 111.6672 111.1357 107.8603 107.0058 107.772 119.9847 119.9357 120.0793 120.212 119.81 119.9773 120.0057 119.9932 120.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 6 7 15 3 3 6 6 7 7 14 14 14 13 13 13 1 1 1 16 16 16 11 11 17 17 17 13 13 13 36 36 36 37 37 37 3 3 3 12 12 12 30 30 30 3 3 3 11 11 11 30 30 30 4 4 4 10 10 10 31 31 31 9 9 9 10 10 10 32 32 32 1 1 20 20 1 1 19 19 4 4 8 8 16 16 25 25 16 16 24 24 15 15 41 41 15 15 42 42 19 19 43 43 20 20 44 44 21 21 21 22 22 22 18 18 45 45 18 18 46 46 24 24 50 50 25 25 51 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 3 3 3 15 15 15 15 15 15 13 13 13 14 14 14 10 10 10 11 11 11 16 16 13 13 13 17 17 17 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 24 24 24 24 25 25 25 25 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 10 10 10 19 20 19 20 19 20 5 11 33 12 34 35 11 12 30 10 13 31 8 18 2 11 33 38 39 40 10 14 32 10 14 32 4 13 31 4 13 31 4 13 31 9 14 32 9 14 32 9 14 32 2 5 33 2 5 33 2 5 33 2 34 35 2 34 35 2 34 35 21 41 21 41 22 42 22 42 24 25 24 25 27 45 27 45 28 46 28 46 23 43 23 43 23 44 23 44 22 26 22 26 21 26 21 26 47 48 49 47 48 49 29 50 29 50 29 51 29 51 28 52 28 52 27 52 27 109.0931 -20.3602 -138.3071 -144.784 34.732 -30.4967 149.0193 102.819 -77.665 65.0783 -57.5056 -175.8427 65.3465 -175.2343 -55.9172 101.3867 -138.5489 -19.8866 -89.0202 143.4931 27.6012 -2.4175 179.1767 65.8706 -172.1286 -49.1174 -178.2172 -58.8798 62.7275 -61.8769 177.4327 57.5588 79.187 -41.5034 -161.3773 -57.9502 66.4076 -175.7873 -175.7169 -51.3592 66.446 64.3555 -171.2868 -53.4816 170.3476 -67.5584 48.7743 -67.5423 54.5516 170.8843 51.4661 173.56 -70.1072 177.7438 54.0168 -68.6544 51.5321 -72.1949 165.1339 -65.7002 170.5729 47.9017 63.2184 -52.016 -175.8542 -61.5474 -176.7817 59.38 -176.1561 68.6095 -55.2288 -179.1204 1.7384 1.3866 -177.7546 179.3226 -3.5049 -1.2001 175.9724 179.619 -0.4222 1.2799 -178.7614 -179.9007 0.4545 0.1396 -179.5052 179.8261 -0.4199 -0.2161 179.538 -0.4958 179.7578 178.6402 -1.1061 0.1265 179.5573 -177.0506 2.3802 -0.4847 -179.7165 179.2605 0.0286 0.6777 179.9039 -178.7497 0.4765 -57.8835 -178.414 61.2076 122.9031 2.3727 -118.0057 -0.0019 -179.7936 179.6332 -0.1585 0.1556 179.8378 -179.5952 0.0871 -0.0591 -179.8986 179.7323 -0.1072 -0.0181 179.8214 -179.6998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 398.2814999999997 AuxInfo=1/0/N:26,17,29,27,28,24,25,21,22,19,20,14,23,18,15,12,10,11,16,13,9,8,6,7,5,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.3,22.1,23.1,24.1/rA:52SOOOOO1O1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;;s3;s4s10;s9s10;s2s5s11;s2s12;s1;s4s8;s5;s16;s15;s15;s19;s20;s21s22;s18;s18;s23;s24;s25;s27s28;s10;s11;s12;s13;s14;s14;s9;s9;s17;s17;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1927848 0.1444113 0.1182372 -18.77313 -18.75990 -18.75747 -13.98112 -10.03559 -10.00999 -9.97433 -9.97348 -9.94444 -9.94428 -9.94351 -9.94180 -9.93563 -9.93267 -9.92292 -9.92053 -9.91922 -9.91704 -9.91451 -9.91009 -9.90900 -9.90650 -9.90452 -9.90390 -7.94063 -5.96009 -5.95784 -5.95612 -1.11070 -1.04097 -1.00166 -0.97738 -0.96626 -0.95501 -0.93479 -0.82149 -0.81650 -0.79333 -0.75870 -0.73665 -0.70595 -0.69914 -0.69810 -0.68523 -0.67676 -0.64300 -0.63035 -0.60341 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AuxInfo=1/0/N:26,17,29,27,28,24,25,21,22,19,20,14,23,18,15,12,10,11,16,13,9,8,6,7,5,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.3,22.1,23.1,24.1/rA:52SOOOOO1O1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;;s3;s4s10;s9s10;s2s5s11;s2s12;s1;s4s8;s5;s16;s15;s15;s19;s20;s21s22;s18;s18;s23;s24;s25;s27s28;s10;s11;s12;s13;s14;s14;s9;s9;s17;s17;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1630441 0.1404360 0.1055214 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= 336 337 337 337 337 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 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= 25200 NPrTT= 127937 LenC2= 21337 LenP2D= 63780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 8.01D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 330 330 330 330 330 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1752.48092207765 -1752.38780115663 0.093120921015 -1752.96224881566 -0.574447659028 -1753.04172225855 -0.079473442888 -1753.23035803115 -0.188635772598 -1753.24853661338 -0.018178582227 -1753.25171631679 -0.003179703414 -1753.25219452518 -0.000478208389 -1753.25227524427 -0.000080719089 -1753.25228251287 -0.000007268597 -1753.25245832157 -0.000175808701 -1753.25246820712 -0.000009885553 -1753.25246379908 0.000004408035 -1753.25246905267 -0.000005253583 -1753.25246921151 -0.000000158845 -1753.25246921894 -0.000000007423 -1753.25246921934 -0.000000000402 -1753.25246921944 -0.000000000098 -1753.25246921952 -0.000000000089 -1753.25246922 19 1.748461258259e+03 -1.071214817753e+04 3.911157979785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 402653184 MDV= 402410715 LenX= 402410715 LenY= 402291938 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. -1.69066228e+00 4.11174314e-01 2.18092846e+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 52 16 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011924480 -0.023369563 0.101995327 0.026657218 -0.004048063 0.015825543 0.005554010 -0.035081905 0.033797502 -0.013525451 -0.001229993 0.006474735 -0.008325085 0.008897720 -0.008114691 -0.054535243 -0.112202504 -0.145329374 0.082102742 0.158104712 -0.042313610 0.061250242 0.016143595 -0.026936897 -0.006579624 0.001066939 0.005000443 0.020961734 -0.001521581 0.003635124 0.015245392 0.001197969 0.006855573 0.004095931 -0.014531859 -0.014866468 0.001418844 0.003325252 -0.007404810 -0.005415559 -0.009889941 -0.007325808 -0.052604354 0.005570230 0.045400265 -0.046690729 -0.007553671 0.020201203 -0.007749543 -0.003175356 -0.003514298 0.007748919 -0.000857319 -0.002916626 0.000807030 -0.005911313 -0.020848203 0.023657575 0.005942643 0.006865691 -0.000716451 0.000813743 0.003061017 0.001708351 -0.000519328 -0.001652460 -0.006400253 0.001102279 0.002792203 0.000460073 -0.004648334 -0.015527163 0.004406961 -0.001753082 0.005408403 -0.010414334 0.001723599 0.008658083 -0.004732637 0.001399808 -0.007295332 -0.001876695 0.005350707 0.008142250 -0.007986744 0.008279047 0.001906163 0.001556121 -0.003190972 0.004621259 -0.008280125 -0.005137512 0.000016372 0.002617632 0.008280607 0.009955850 -0.000394035 0.005295923 -0.002558764 -0.004057391 -0.000069422 -0.007963156 0.001049854 -0.002058960 -0.003835358 0.003024951 0.002268120 -0.013273891 0.006629687 -0.000119436 0.011273327 -0.003349922 -0.003035781 0.006912738 0.002135270 -0.005465601 0.004215080 0.001069442 0.003264352 0.010287337 0.001123777 -0.000305929 -0.000117140 -0.009475550 -0.001382017 -0.003958557 -0.004397871 -0.000604892 -0.001863573 0.000481201 0.001225781 0.004244300 -0.000447446 0.002906654 0.004954558 0.002844708 -0.000702894 0.003150017 -0.002776376 0.001901612 -0.001803143 0.002647538 0.000886741 0.002451278 -0.002589427 -0.003023147 -0.000009937 -0.002552194 0.000793636 -0.003135656 -0.000446127 0.002472679 0.004003133 -0.003011556 0.003176025 0.000460140 0.158104712 0.025615353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1753.35606781056 -1753.35612789840 -0.000060087838 -1753.35612699606 0.000000902338 -1753.35612792612 -0.000000930065 -1753.35612826551 -0.000000339387 -1753.35612832052 -0.000000055012 -1753.35612832836 -0.000000007837 -1753.35612832872 -0.000000000359 -1753.35612832882 -0.000000000104 -1753.35612832885 -0.000000000029 -1753.35612833 10 1.745877571224e+03 -1.046035187533e+04 3.787624445135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 402653184 MDV= 402410715 LenX= 402410715 LenY= 402291938 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 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V V V V V V -88.300428 -18.807614 -18.792671 -18.783719 -18.780234 -18.774800 -18.773238 -18.759545 -13.982268 -10.029010 -10.009925 -9.970255 -9.963627 -9.963549 -9.947463 -9.946043 -9.944685 -9.943020 -9.938204 -9.930007 -9.929110 -9.928056 -9.926102 -9.917922 -9.914724 -9.914104 -9.913747 -9.913427 -9.910656 -7.891308 -5.911048 -5.909670 -5.908485 -1.009693 -0.986025 -0.979284 -0.931913 -0.923487 -0.912865 -0.885116 -0.814363 -0.809807 -0.786166 -0.737625 -0.726102 -0.702529 -0.694391 -0.689224 -0.682380 -0.664763 -0.639315 -0.617540 -0.601850 -0.580095 -0.575941 -0.569672 -0.552266 -0.541232 -0.519755 -0.502375 -0.493025 -0.484289 -0.473148 -0.463857 -0.461969 -0.449974 -0.440337 -0.438636 -0.433454 -0.425461 -0.422027 -0.411468 -0.407844 -0.404522 -0.401856 -0.399142 -0.396435 -0.392663 -0.391757 -0.383250 -0.381208 -0.380429 -0.372447 -0.363066 -0.359347 -0.352148 -0.344785 -0.340779 -0.337904 -0.327988 -0.325956 -0.321784 -0.317927 -0.310766 -0.310472 -0.298705 -0.273962 -0.264730 -0.263510 -0.256933 -0.253816 -0.251832 -0.248619 -0.240794 -0.237192 -0.235647 -0.233526 -0.233183 -0.231585 -0.222152 -0.184826 -0.118430 -0.085851 -0.076699 -0.061854 -0.043450 -0.042869 0.003634 0.005584 0.023143 0.028135 0.035532 0.060028 0.073642 0.075681 0.080835 0.088067 0.089507 0.095231 0.101085 0.105828 0.107438 0.117017 0.122331 0.123756 0.124987 0.128189 0.132221 0.134671 0.137052 0.146928 0.150708 0.151559 0.157523 0.158923 0.163272 0.164150 0.166682 0.172915 0.177854 0.184306 0.186312 0.192677 0.198176 0.202072 0.205293 0.209312 0.214021 0.215747 0.222999 0.231362 0.233255 0.235189 0.245912 0.251802 0.257647 0.261752 0.264083 0.266643 0.275975 0.278315 0.285343 0.291628 0.299262 0.301171 0.311559 0.312875 0.323138 0.327409 0.329811 0.333467 0.336699 0.341178 0.348353 0.350646 0.355294 0.359451 0.364183 0.366015 0.368678 0.374004 0.376013 0.379852 0.383723 0.390500 0.391822 0.396454 0.403749 0.406585 0.407436 0.410345 0.420191 0.423780 0.424991 0.434987 0.437653 0.443347 0.446630 0.450621 0.458284 0.468930 0.470923 0.481075 0.488943 0.493922 0.500927 0.506432 0.512435 0.524913 0.534260 0.545261 0.553702 0.569972 0.590384 0.592891 0.598702 0.604936 0.611618 0.621984 0.628575 0.632528 0.651304 0.660474 0.668502 0.675961 0.690211 0.698272 0.704071 0.710338 0.713267 0.734135 0.749224 0.755551 0.765548 0.775165 0.779676 0.815780 0.822475 0.834954 0.838143 0.851464 0.856279 0.865943 0.873960 0.880398 0.888153 0.897536 0.905433 0.910303 0.929262 0.944269 0.946660 0.957451 0.965394 0.971784 0.977470 0.980564 0.983509 0.999415 1.009741 1.013684 1.025355 1.042359 1.047776 1.048191 1.053911 1.065537 1.074327 1.079223 1.086447 1.101341 1.112247 1.118552 1.128718 1.146037 1.147282 1.167563 1.180288 1.191444 1.196300 1.204552 1.228086 1.254157 1.269239 1.286775 1.289658 1.323187 1.354066 1.382271 1.390430 1.411497 1.436559 1.490022 1.510617 1.544272 1.554772 1.676354 1.727061 1.763299 1.856854 1.860961 5.059998 5.105320 5.192787 7.371225 22.274226 22.284763 22.422397 22.483990 22.512290 22.517302 22.549299 22.556234 22.560997 22.586101 22.591950 22.600470 22.629748 22.640073 22.658641 22.665281 22.682970 22.688549 22.773170 22.775060 31.478675 41.413810 41.429769 41.498582 41.527186 41.541913 41.568075 41.579283 191.610393 121.098150 29.115049 29.117899 29.117323 29.117367 29.118593 29.118428 29.116790 22.048969 15.956128 15.959950 15.956642 15.953248 15.957874 15.958271 15.958992 15.957532 15.956686 15.954525 15.953551 15.954935 15.954776 15.953356 15.956175 15.953992 15.955678 15.954907 15.955431 15.955925 18.407435 17.470140 17.475256 17.476880 2.439212 2.567502 2.377579 2.778849 2.604375 2.688684 2.879054 1.838444 1.540094 1.513125 1.723133 1.725413 1.623178 1.709667 1.748377 1.625187 1.893714 1.627307 1.951045 1.946462 1.704965 1.470605 1.616681 1.492664 1.612997 1.710527 1.613171 1.434918 1.292983 1.384007 1.509284 1.553730 1.585060 1.415401 1.567324 1.507615 1.756575 1.499313 1.426002 1.532495 1.966900 1.690259 1.279911 1.465917 1.014930 1.569667 1.579454 1.483695 1.241224 1.493000 1.579667 1.215124 1.561029 1.325346 1.511471 1.448510 1.402182 1.338397 1.569007 1.711853 1.626145 1.794336 1.957702 2.266143 2.146812 2.167194 2.045410 1.985620 1.828019 1.583718 2.096842 1.919903 2.287187 1.560097 1.452116 2.189684 2.377648 1.803097 3.307506 1.821692 1.929101 1.408782 2.464701 1.704105 2.255780 2.432129 2.641409 2.343273 1.803246 2.164515 1.218590 1.763261 1.802857 1.185085 1.602821 1.295201 1.249568 1.566279 1.698132 1.275149 1.588199 1.626600 1.378219 1.655941 1.247546 1.491519 1.163999 1.808629 1.392909 1.693208 1.428178 1.485782 1.448386 1.507215 1.054559 1.385832 1.672964 1.471754 1.570951 1.568816 1.933055 1.497827 1.354476 1.611839 1.801894 1.751962 1.582447 1.709571 1.580341 1.601333 1.638109 1.444437 1.420093 1.498741 1.505316 1.377532 1.530430 1.527506 1.455684 1.555384 1.655229 1.703141 1.684280 1.962322 1.691934 1.595970 1.938946 1.604477 1.772012 1.837182 1.727408 1.914464 1.711049 1.965880 2.059848 1.723532 1.782931 1.787062 1.653368 1.700687 2.047344 1.864969 1.858251 1.881648 2.208556 2.005870 1.987107 2.086375 1.908422 1.959403 2.000113 2.021510 1.966147 1.888419 2.006086 2.035658 1.779798 2.045330 2.092044 2.230529 1.836972 2.145985 2.036286 2.077240 2.359371 2.456288 2.205280 2.083482 2.471255 2.158339 2.340594 2.711369 2.457268 2.961712 2.699856 2.193508 2.448612 2.322891 2.140186 2.183076 2.180719 2.419043 2.312939 2.360671 2.400624 2.594226 2.652742 2.405454 2.461135 2.607356 2.503705 2.598702 2.520749 2.696969 2.704460 2.678918 2.710511 2.638084 2.705653 2.890996 2.890371 2.947486 2.921157 2.888823 2.931302 2.885169 2.884008 2.954108 2.972532 2.965358 2.910250 2.974834 2.982862 2.930006 2.925096 3.041215 2.993848 2.970460 2.911294 2.936655 2.824194 2.683351 2.816239 2.776624 2.893496 2.800229 2.865694 2.830836 2.898689 2.859749 2.872992 2.824677 2.888219 2.958154 2.709498 2.872472 2.869418 2.996982 3.060289 2.754988 3.037974 3.033824 2.958615 3.027639 3.243204 3.007474 3.168370 3.872844 3.842197 3.859507 3.133436 3.674126 3.597868 5.213537 5.177079 5.138837 5.404813 5.142903 13.847571 13.882124 13.809876 29.739861 57.408083 57.408938 57.410595 57.408143 57.408313 57.400009 57.405339 57.408095 57.407352 57.400388 57.400917 57.401374 57.379098 57.385083 57.388611 57.391733 57.397254 57.396131 57.382359 57.384648 80.073333 105.854734 105.854856 105.845344 105.843532 105.846368 105.844937 105.838034 495.378640 1.745877571224D+03 PT33859.500S 2018-02-14T22:22:12.000+01:00 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 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 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74092 1.22754 0.97521 1.00575 1.16410 0.36220 1.79963 1.79950 1.79989 0.20822 0.20784 0.20811 0.74535 0.74281 0.74588 0.45709 0.29433 0.40719 1.13231 0.85941 0.94207 0.87889 1.24343 1.03562 1.17002 0.41336 0.19082 0.35425 1.13239 0.85927 0.93638 0.95648 0.99051 1.19081 1.24944 0.23407 0.44180 0.45940 1.13237 0.85926 0.94534 0.91407 1.19947 0.99590 1.24291 0.38488 0.15625 0.45050 1.13232 0.85939 0.93921 0.90839 1.05550 1.27823 1.11001 0.25139 0.44031 0.29425 1.13253 0.85901 0.96145 1.00729 1.21780 1.11769 1.07796 0.43654 0.37486 0.32930 1.13249 0.85909 0.95024 1.03046 1.15940 1.03152 1.23198 0.40539 0.31039 0.45168 1.13246 0.85920 0.97555 0.83711 1.08062 1.29654 1.03314 0.20421 0.41856 0.34525 1.15937 0.83101 0.84283 0.78466 0.92611 1.17776 0.96487 0.21368 0.49914 0.13486 1.17444 0.81393 0.74506 0.58822 0.70541 0.92183 0.92929 -0.01964 0.09078 0.17671 1.17436 0.81395 0.74017 0.58352 0.89401 0.77851 0.90321 0.13665 -0.00305 0.00001 1.17439 0.81406 0.72961 0.59285 0.79583 0.86481 0.91820 0.03610 0.07905 0.15832 1.17452 0.81394 0.76198 0.53692 0.74838 0.79923 0.95537 0.06499 0.08483 0.14223 1.17437 0.81412 0.74662 0.62615 0.97596 0.85169 0.77474 0.23320 0.12382 0.06217 1.17416 0.81391 0.75018 0.52561 0.88677 0.89830 0.91687 -0.06291 0.22039 -0.02228 1.17455 0.81372 0.80960 0.25127 0.89378 0.84461 0.74078 0.08377 0.08575 0.16501 1.17432 0.81426 0.75115 0.66510 0.96294 0.92557 0.76570 0.19846 0.17131 0.08216 1.17427 0.81386 0.75658 0.40447 0.85843 0.85587 0.92461 0.00109 0.05550 -0.17436 1.17437 0.81399 0.75512 0.54032 0.90798 0.75950 0.95197 -0.03379 0.21216 0.19971 1.17440 0.81384 0.76507 0.52780 0.99977 0.71995 0.89097 0.14494 0.16020 -0.09273 1.17434 0.81404 0.75119 0.54273 0.94008 0.78811 0.90751 0.18490 0.22616 0.01880 1.17435 0.81399 0.75217 0.55025 0.91639 0.78272 0.93447 0.06259 0.24737 0.24305 1.17443 0.81398 0.76569 0.36252 0.92602 0.74286 0.90941 -0.16212 0.16521 -0.19092 1.17438 0.81395 0.75646 0.56444 0.83883 0.85510 0.92766 0.10794 0.12946 0.20512 1.17436 0.81401 0.75343 0.53926 0.86739 0.84966 0.91081 0.19609 0.13634 0.16202 1.17415 0.81430 0.72413 0.72751 0.90746 0.92962 0.91641 0.18532 0.22610 0.21418 1.17438 0.81410 0.75560 0.51261 0.86100 0.84452 0.91675 0.17611 0.09311 0.09376 1.17438 0.81414 0.75591 0.50318 0.85077 0.85127 0.92068 0.07958 0.14367 0.13056 1.17440 0.81414 0.75693 0.51908 0.86026 0.85658 0.90076 0.16675 0.18502 -0.00294 0.50738 0.18916 0.49961 0.24479 0.50419 0.24431 0.51721 0.25659 0.51177 0.24067 0.51032 0.25271 0.50976 0.22801 0.50669 0.21513 0.51568 0.24736 0.51459 0.24308 0.51891 0.26887 0.50993 0.21204 0.49224 0.16178 0.51756 0.23399 0.51825 0.23058 0.50503 0.18565 0.51841 0.23928 0.50882 0.25369 0.51293 0.25572 0.50853 0.25354 0.51848 0.24415 0.51911 0.24771 0.51888 0.24893 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 52 S O O O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1.108435 -0.220177 -0.450547 -0.280939 -0.269011 -0.514412 -0.562645 -0.182626 -0.534297 -0.126016 -0.021338 -0.163231 -0.082402 -0.382839 -0.100997 0.137155 -0.510966 0.329682 -0.281331 -0.104213 -0.347874 -0.477369 0.492918 -0.373346 -0.403371 -0.819175 -0.241933 -0.224152 -0.230977 0.303463 0.255599 0.251495 0.226197 0.247559 0.236973 0.262228 0.278187 0.236964 0.242331 0.212224 0.278033 0.345983 0.248443 0.251169 0.309327 0.242313 0.237490 0.231346 0.237929 0.237374 0.233180 0.232190 0.00000 -18.77480 -18.77324 -18.75955 -13.98227 -10.02901 -10.00993 -9.97025 -9.96363 -9.96355 -9.94746 -9.94604 -9.94469 -9.94302 -9.93820 -9.93001 -9.92911 -9.92806 -9.92610 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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 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 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 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 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74109 1.22728 0.97882 1.00407 1.15743 0.59132 1.79712 1.79590 1.79635 0.20970 0.20869 0.20914 0.69198 0.69021 0.68975 0.51574 0.32841 0.42241 1.13243 0.85930 0.94926 0.90295 1.19201 1.02082 1.18685 0.39911 0.21404 0.38644 1.13268 0.85902 0.96424 0.96137 0.96655 1.16701 1.17702 0.26909 0.45140 0.45185 1.13239 0.85924 0.94448 0.93361 1.20057 0.99367 1.22240 0.38930 0.20682 0.41635 1.13238 0.85935 0.94252 0.92045 1.07306 1.29387 1.04662 0.30314 0.44931 0.25615 1.13288 0.85886 0.98382 1.01242 1.16539 1.07898 1.01188 0.46666 0.41680 0.37146 1.13288 0.85888 0.98123 1.02205 1.13365 0.89525 1.22595 0.44513 0.32335 0.48422 1.13252 0.85916 0.97396 0.86114 1.05029 1.27831 1.05045 0.26376 0.44095 0.34414 1.15919 0.83131 0.82242 0.75416 0.93698 1.20775 0.96419 0.21681 0.53813 0.15132 1.17448 0.81390 0.74439 0.59505 0.70534 0.90228 0.93225 -0.03544 0.09839 0.20001 1.17437 0.81392 0.73950 0.58966 0.89899 0.76886 0.90169 0.13578 -0.00545 0.00846 1.17439 0.81408 0.73241 0.57817 0.79751 0.87012 0.91624 0.02154 0.09667 0.13820 1.17457 0.81390 0.75835 0.56804 0.74480 0.79726 0.93611 0.08127 0.09582 0.10329 1.17440 0.81408 0.74543 0.63623 0.96346 0.84084 0.78475 0.22837 0.12457 0.06276 1.17445 0.81388 0.75300 0.59781 0.83511 0.86196 0.87489 -0.05034 0.25023 -0.05821 1.17463 0.81379 0.80855 0.23741 0.84837 0.83942 0.75286 0.09143 0.07011 0.13997 1.17437 0.81428 0.74855 0.67261 0.97186 0.93759 0.72054 0.20843 0.18391 0.07071 1.17433 0.81388 0.75482 0.47039 0.87869 0.88774 0.84835 -0.07480 -0.06607 0.06458 1.17439 0.81404 0.75677 0.54123 0.89718 0.75204 0.96344 -0.05277 0.21669 0.18977 1.17440 0.81392 0.76185 0.54962 0.98654 0.72988 0.89364 0.15874 0.19439 -0.07697 1.17439 0.81406 0.75233 0.55775 0.93325 0.77016 0.90841 0.18577 0.23880 0.00338 1.17440 0.81402 0.75295 0.55818 0.90684 0.76758 0.93416 0.03823 0.25856 0.23290 1.17446 0.81404 0.76302 0.38488 0.91296 0.73635 0.90960 -0.15002 0.19644 -0.19568 1.17441 0.81401 0.75622 0.55908 0.89869 0.89435 0.81003 0.18876 0.04944 0.20076 1.17440 0.81394 0.75681 0.56414 0.86282 0.93373 0.80778 0.07956 0.13335 0.19701 1.17419 0.81433 0.72325 0.73446 0.89954 0.92819 0.90704 0.18528 0.22698 0.20824 1.17441 0.81415 0.75549 0.52471 0.86934 0.91948 0.81837 0.03432 0.13100 0.18048 1.17441 0.81413 0.75503 0.52027 0.89005 0.89648 0.82095 0.18313 -0.02399 0.19811 1.17445 0.81415 0.75947 0.52874 0.87612 0.91483 0.80143 0.10320 0.11270 0.14039 0.50917 0.18696 0.50471 0.23542 0.51253 0.23160 0.51649 0.25894 0.51403 0.23926 0.50940 0.24806 0.49932 0.22011 0.49580 0.20572 0.51408 0.25735 0.51073 0.24635 0.51209 0.27624 0.50790 0.20755 0.49674 0.15143 0.51395 0.24171 0.51508 0.24073 0.51083 0.21966 0.51354 0.22284 0.50678 0.25663 0.51090 0.26128 0.50643 0.25467 0.51541 0.25186 0.51576 0.25568 0.51560 0.25371 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 52 S O O O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.944601 -0.243225 -0.400235 -0.298836 -0.276881 -0.499161 -0.502589 -0.254692 -0.582262 -0.130630 -0.025775 -0.139333 -0.073415 -0.374898 -0.052779 0.223458 -0.502837 0.248072 -0.252777 -0.186013 -0.338292 -0.437812 0.453942 -0.345745 -0.323537 -0.801498 -0.221754 -0.228572 -0.225471 0.303861 0.259864 0.255861 0.224566 0.246714 0.242540 0.280580 0.298472 0.228569 0.242922 0.211674 0.284542 0.351836 0.244338 0.244193 0.269505 0.263624 0.236589 0.227815 0.238901 0.232724 0.228565 0.230692 0.00000 -1.42920840e+00 3.97807738e-01 2.32167967e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6327 1.0111 5.9011 7.0030 -154.0548 -172.1177 -179.1351 -3.9166 -8.7830 -6.7210 14.3811 -3.6818 -10.6992 -3.9166 -8.7830 -6.7210 -83.7743 139.4415 159.7527 0.4070 12.3741 31.7281 26.3500 10.2302 28.0416 8.6526 -5952.9152 -5553.2213 -2663.8511 449.5127 74.4587 234.2897 -80.9571 71.2191 39.8341 -2266.5609 -1457.6660 -1512.8090 96.1151 -14.0465 80.6802 0 -1753.3561283 6.409E-9 2.932E-5 10.691981,-2.7373515,-7.9546295,-2.9119122,-6.5299689,-4.9968998 C01 [X(C20H23N1O7S1)] -1.4292084 0.3978077 2.3216797 @ -0.000044784 0.000055798 -0.000185040 -0.000009847 -0.000005890 0.000021899 0.000177625 -0.000040791 0.000055647 -0.000005799 -0.000004773 0.000043937 0.000026055 -0.000006207 0.000003303 0.000019416 0.000049689 0.000048883 -0.000021498 -0.000042348 0.000030228 0.000032036 -0.000010557 -0.000004198 0.000006432 -0.000070607 -0.000004762 -0.000123387 0.000029782 0.000032450 0.000010745 -0.000023767 -0.000035128 -0.000042815 -0.000021902 0.000061130 -0.000030128 0.000011659 0.000007797 0.000000243 0.000003126 -0.000037210 -0.000024927 -0.000011416 0.000023013 -0.000023046 0.000025696 -0.000009316 -0.000011963 -0.000009562 0.000013244 -0.000006685 -0.000000166 0.000006864 -0.000015239 0.000011673 0.000017673 -0.000018666 0.000015252 -0.000017870 0.000018043 0.000002493 -0.000017668 -0.000020681 0.000002909 0.000008502 0.000006097 0.000007469 0.000001883 0.000020112 -0.000025921 0.000013077 -0.000001917 -0.000010689 0.000000898 -0.000001350 0.000003257 -0.000016135 -0.000002422 0.000012108 -0.000002810 0.000013505 0.000002063 -0.000009063 0.000010829 -0.000011750 0.000002109 0.000003842 -0.000006861 -0.000014329 0.000000290 0.000011477 -0.000004711 0.000000104 -0.000000907 -0.000004548 -0.000001680 -0.000006296 0.000000907 0.000002734 -0.000005752 0.000006637 0.000004168 -0.000003504 0.000010204 0.000019201 0.000027444 -0.000018390 0.000027733 0.000020953 0.000019414 -0.000003417 0.000003238 -0.000004514 -0.000007905 0.000005303 -0.000002974 -0.000006404 -0.000005450 -0.000007212 -0.000000792 0.000002173 -0.000003688 0.000012543 -0.000000657 0.000002072 0.000000359 0.000002335 -0.000002009 0.000002622 0.000002391 -0.000010157 -0.000003068 0.000001657 -0.000003568 0.000002265 0.000001872 -0.000003898 0.000001604 0.000001621 -0.000005641 -0.000003782 0.000004949 -0.000007077 -0.000001978 0.000007038 -0.000002501 0.000004790 -0.000003328 0.000005479 0.000004566 0.000003742 -0.000002475 0.000006223 -0.000000067 -0.000000358 398.2814999999997 AuxInfo=1/0/N:26,17,29,27,28,24,25,21,22,19,20,14,23,18,15,12,10,11,16,13,9,8,6,7,5,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.3,22.1,23.1,24.1/rA:52SOOOOO1O1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;;s3;s4s10;s9s10;s2s5s11;s2s12;s1;s4s8;s5;s16;s15;s15;s19;s20;s21s22;s18;s18;s23;s24;s25;s27s28;s10;s11;s12;s13;s14;s14;s9;s9;s17;s17;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000253938 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H23NO7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 398.2814999999997 0 1 AuxInfo=1/0/N:26,17,29,27,28,24,25,21,22,19,20,14,23,18,15,12,10,11,16,13,9,8,6,7,5,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.3,22.1,23.1,24.1/rA:52SOOOOO1O1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;;s3;s4s10;s9s10;s2s5s11;s2s12;s1;s4s8;s5;s16;s15;s15;s19;s20;s21s22;s18;s18;s23;s24;s25;s27s28;s10;s11;s12;s13;s14;s14;s9;s9;s17;s17;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32548.inp" -scrdir="/scratch/" chk=000253938-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253938 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 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000423 0.000083 0.099019 0.024008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.501237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3173.4937196333 344 800 344 111 111 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H23NO7S 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 0 398.2814999999997 AuxInfo=1/0/N:26,17,29,27,28,24,25,21,22,19,20,14,23,18,15,12,10,11,16,13,9,8,6,7,5,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.3,22.1,23.1,24.1/rA:52SOOOOO1O1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;;s3;s4s10;s9s10;s2s5s11;s2s12;s1;s4s8;s5;s16;s15;s15;s19;s20;s21s22;s18;s18;s23;s24;s25;s27s28;s10;s11;s12;s13;s14;s14;s9;s9;s17;s17;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1630441 0.1404360 0.1055214 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= 25200 NPrTT= 127937 LenC2= 21337 LenP2D= 63780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 8.01D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 330 330 330 330 330 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1752.54153681923 -1752.71487027470 -0.173333455471 -1752.47998833691 0.234881937795 -1751.99202224811 0.487966088796 -1751.99198634852 0.000035899589 -1749.76001714419 2.231969204335 -1752.06366705350 -2.303649909313 -1750.44477843416 1.618888619338 -1753.19773237911 -2.752953944951 -1753.18009363795 0.017638741161 -1753.05602972669 0.124063911260 -1753.34980855612 -0.293778829424 -1753.35455465739 -0.004746101270 -1753.35581432768 -0.001259670296 -1753.35603824765 -0.000223919970 -1753.35606230643 -0.000024058780 -1753.35606457168 -0.000002265248 -1753.35606511353 -0.000000541851 -1753.35606517632 -0.000000062792 -1753.35606518948 -0.000000013157 -1753.35606519085 -0.000000001365 -1753.35606519124 -0.000000000394 -1753.35606519134 -0.000000000105 -1753.35606519 23 1.745877907137e+03 -1.046035243134e+04 3.787624739382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 402653184 MDV= 402410147 LenX= 402410147 LenY= 402291370 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652316 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= 740000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 9.14D+02 1.81D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 4.66D+02 3.92D+00. 156 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 1.09D+00 1.84D-01. 156 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 9.07D-04 2.42D-03. 119 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 1.75D-07 3.20D-05. 14 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 1.43D-11 3.90D-07. 3 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 4.89D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 760 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.941 -19.708 263.202 -17.359 18.522 230.722 656.033 -52.124 507.884 -17.216 39.386 483.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15726.700S 2018-02-14T23:28:03.000+01:00 -88.30042 -18.80762 -18.79265 -18.78371 -18.78022 -18.77477 -18.77323 -18.75956 -13.98226 -10.02902 -10.00992 -9.97026 -9.96360 -9.96355 -9.94747 -9.94605 -9.94469 -9.94300 -9.93819 -9.92999 -9.92910 -9.92804 -9.92612 -9.91793 -9.91474 -9.91412 -9.91376 -9.91344 -9.91065 -7.89130 -5.91104 -5.90966 -5.90848 -1.00970 -0.98602 -0.97928 -0.93192 -0.92348 -0.91286 -0.88510 -0.81436 -0.80980 -0.78617 -0.73762 -0.72610 -0.70252 -0.69440 -0.68923 -0.68239 -0.66476 -0.63932 -0.61754 -0.60185 -0.58010 -0.57593 -0.56968 -0.55228 -0.54122 -0.51976 -0.50237 -0.49302 -0.48429 -0.47315 -0.46386 -0.46197 -0.44997 -0.44033 -0.43864 -0.43345 -0.42546 -0.42203 -0.41146 -0.40785 -0.40452 -0.40186 -0.39913 -0.39644 -0.39266 -0.39177 -0.38326 -0.38121 -0.38044 -0.37244 -0.36306 -0.35934 -0.35215 -0.34478 -0.34077 -0.33790 -0.32799 -0.32596 -0.32179 -0.31793 -0.31077 -0.31047 -0.29871 -0.27396 -0.26472 -0.26350 -0.25693 -0.25379 -0.25182 -0.24861 -0.24078 -0.23719 -0.23565 -0.23353 -0.23319 -0.23158 -0.22215 -0.18482 -0.11842 -0.08587 -0.07669 -0.06183 -0.04344 -0.04287 0.00363 0.00558 0.02315 0.02815 0.03554 0.06003 0.07365 0.07568 0.08084 0.08808 0.08951 0.09523 0.10108 0.10584 0.10745 0.11702 0.12232 0.12375 0.12499 0.12819 0.13221 0.13467 0.13707 0.14693 0.15071 0.15156 0.15753 0.15893 0.16327 0.16415 0.16671 0.17291 0.17788 0.18432 0.18632 0.19268 0.19817 0.20211 0.20529 0.20931 0.21404 0.21578 0.22301 0.23136 0.23327 0.23519 0.24592 0.25182 0.25769 0.26174 0.26407 0.26664 0.27601 0.27833 0.28538 0.29164 0.29927 0.30121 0.31158 0.31287 0.32315 0.32741 0.32985 0.33349 0.33673 0.34121 0.34837 0.35068 0.35533 0.35947 0.36421 0.36603 0.36870 0.37401 0.37604 0.37987 0.38371 0.39051 0.39182 0.39647 0.40378 0.40657 0.40743 0.41037 0.42019 0.42382 0.42497 0.43504 0.43769 0.44339 0.44665 0.45064 0.45827 0.46894 0.47094 0.48108 0.48896 0.49393 0.50095 0.50644 0.51248 0.52489 0.53424 0.54525 0.55371 0.57002 0.59037 0.59289 0.59870 0.60495 0.61162 0.62199 0.62859 0.63252 0.65130 0.66046 0.66844 0.67595 0.69023 0.69826 0.70408 0.71034 0.71326 0.73416 0.74923 0.75555 0.76555 0.77515 0.77968 0.81578 0.82250 0.83495 0.83814 0.85147 0.85630 0.86594 0.87396 0.88040 0.88815 0.89754 0.90542 0.91030 0.92927 0.94426 0.94665 0.95746 0.96540 0.97180 0.97747 0.98057 0.98351 0.99942 1.00974 1.01367 1.02536 1.04234 1.04777 1.04819 1.05392 1.06552 1.07430 1.07924 1.08644 1.10133 1.11226 1.11856 1.12875 1.14603 1.14730 1.16756 1.18028 1.19143 1.19630 1.20456 1.22809 1.25417 1.26923 1.28678 1.28964 1.32323 1.35408 1.38225 1.39044 1.41151 1.43657 1.49006 1.51062 1.54432 1.55479 1.67635 1.72707 1.76331 1.85685 1.86096 5.06000 5.10532 5.19281 7.37121 22.27424 22.28475 22.42240 22.48398 22.51230 22.51731 22.54929 22.55624 22.56100 22.58609 22.59195 22.60048 22.62975 22.64009 22.65864 22.66527 22.68296 22.68856 22.77316 22.77507 31.47868 41.41384 41.42978 41.49859 41.52720 41.54191 41.56808 41.57927 191.61040 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 52 S O O O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.944224 -0.243302 -0.400215 -0.298914 -0.277017 -0.499171 -0.502567 -0.254648 -0.582267 -0.130423 -0.025763 -0.139167 -0.072949 -0.375102 -0.052606 0.223453 -0.502849 0.247902 -0.252606 -0.185988 -0.338328 -0.437830 0.453963 -0.345661 -0.323487 -0.801439 -0.221747 -0.228481 -0.225482 0.303718 0.259858 0.255852 0.224440 0.246746 0.242589 0.280567 0.298462 0.228573 0.242907 0.211642 0.284495 0.351753 0.244327 0.244162 0.269480 0.263655 0.236576 0.227801 0.238894 0.232721 0.228538 0.230709 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 S O O O O O O O N C C C C C C C C C C C C C C C C C C C C 0.944224 -0.243302 -0.400215 -0.298914 -0.277017 -0.499171 -0.502567 -0.254648 -0.003238 0.173294 0.234095 0.116685 0.151491 0.114233 -0.052606 0.223453 0.180273 0.247902 0.031889 0.165765 -0.094000 -0.193668 0.453963 -0.076181 -0.059832 -0.098167 0.010974 0.000057 0.005227 0.00000 1.46916019e+00 -7.53964008e-01 -2.20582036e+00 3.54941169e+02 -1.97079093e+01 2.63202297e+02 -1.73594916e+01 1.85221084e+01 2.30722187e+02 -39.0382 -7.1560 -4.9627 -0.1150 -0.0013 0.0002 0.0005 14.4048 21.1219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.0237 14.2333 20.9680 27.0340 40.4573 48.4155 51.4954 63.2979 79.8411 82.6270 91.0412 97.8403 109.7615 121.8534 135.3862 148.8693 155.8458 163.1326 182.4403 196.8989 201.1686 212.9002 240.7107 256.8938 272.0293 281.2912 307.8969 323.8677 329.4094 350.2385 361.2155 385.2233 401.7849 402.6897 407.7571 424.8015 430.0964 438.6042 462.8054 473.4421 499.8886 506.3564 538.9928 551.0084 585.6681 600.8675 613.8883 622.0871 651.4101 673.8093 681.0889 696.6886 701.9179 735.1004 778.8417 792.2999 795.2586 820.8533 824.6143 827.6820 851.2972 855.5425 860.7511 873.7177 899.5906 934.1201 949.1741 951.4935 962.4316 964.3648 976.7416 984.1685 990.2011 992.5847 994.2317 995.9633 998.0566 1006.7309 1015.7934 1037.3632 1046.4895 1049.7304 1051.1292 1052.3886 1086.2090 1112.3923 1117.4350 1128.2803 1140.3382 1148.1431 1171.4644 1173.1753 1182.3335 1190.2770 1198.4752 1220.3284 1241.0005 1264.6862 1294.8638 1302.8389 1310.7505 1315.7893 1318.5207 1328.6375 1348.8096 1354.4178 1360.4860 1375.2929 1378.1589 1390.6266 1391.6311 1401.0390 1426.2656 1437.9825 1444.3852 1454.1250 1470.2092 1474.2585 1475.9101 1478.4850 1478.6863 1586.1061 1589.3362 1592.0874 1612.3077 1622.0880 1628.7096 2958.5244 2982.0800 2992.6688 3004.9924 3017.2976 3020.9169 3033.2857 3057.6862 3061.0731 3091.4425 3117.8292 3120.5733 3128.3160 3128.6305 3135.7782 3141.9384 3142.8535 3155.2535 3166.8405 3168.1678 3181.0287 3497.6145 3632.8739 1.0294 5.5162 4.2129 6.6824 4.3390 5.2282 4.1734 7.3115 4.9154 4.0272 5.3481 3.8703 2.6218 5.9045 1.8220 4.8215 5.1630 5.5806 5.6685 5.5698 4.0831 6.0435 4.9073 6.4463 9.1670 4.3457 5.8270 1.3846 2.9089 4.4739 4.0400 4.0776 5.4804 2.8127 2.9790 4.7467 5.8842 4.0673 2.3477 3.5254 3.0226 2.7658 4.9931 4.8936 6.2670 6.3220 6.4352 6.9916 7.0732 5.0059 5.0441 1.6532 3.2752 5.8283 4.9261 2.1628 5.0744 4.1258 1.4244 8.4147 2.6956 1.5102 1.2539 3.8888 2.7616 5.7047 9.2430 1.5064 4.4937 1.3231 6.4983 2.2878 4.0091 1.5346 2.1747 2.7886 1.7187 1.3373 3.8865 2.6480 2.8578 1.5955 2.4809 2.4358 1.6432 1.2628 1.3982 1.3271 2.0810 1.5422 2.3470 1.0557 1.1312 1.3400 1.1297 3.1478 3.3105 1.2940 1.2651 1.1633 1.2575 1.3487 1.5541 1.2216 1.2687 1.3133 1.5760 1.4108 5.5613 9.9939 2.5019 1.3169 1.1463 2.2522 1.0872 1.0519 1.0451 1.4387 1.5188 1.9169 1.1586 6.6613 6.6132 5.8918 6.1198 1.2085 5.7547 1.0348 1.0375 1.0855 1.0841 1.0830 1.0736 1.0735 1.0991 1.0974 1.0989 1.1020 1.1054 1.0896 1.0856 1.0899 1.0895 1.0974 1.0942 1.0960 1.0981 1.0967 1.0443 1.1006 0.0009 0.0007 0.0011 0.0029 0.0042 0.0072 0.0065 0.0173 0.0185 0.0162 0.0261 0.0218 0.0186 0.0517 0.0197 0.0630 0.0739 0.0875 0.1112 0.1272 0.0974 0.1614 0.1675 0.2507 0.3997 0.2026 0.3255 0.0856 0.1860 0.3233 0.3106 0.3565 0.5213 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