Gaussian 09 GINC-KIMIK2024 CBGUSER 000229326 EM64L-G09RevD.01 5-Jan-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 352.32389999999975 0 1 AuxInfo=1/0/N:20,21,27,12,13,26,25,22,18,17,23,16,15,6,5,19,14,24,9,8,10,11,7,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:53SONNCCC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s1s7;s1s8;s4;s4;s9;s10;s8;s14s15;s9;s11;s12;s13;s14;s16;s2s19s23;s18;s22s25;s2;s5;s5;s6;s6;s12;s12;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15673.inp" -scrdir="/scratch/" chk=000229326.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 000229326 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 32 16 14 14 12 12 12 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 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 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 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 R55 R56 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 25 25 26 27 27 27 10 11 24 27 5 7 8 6 12 13 6 28 29 30 31 9 10 11 16 14 18 15 19 20 32 33 21 34 35 17 22 17 36 23 37 38 25 39 24 40 41 42 43 44 45 46 26 47 24 48 26 49 50 51 52 53 1.7525 1.7557 1.3775 1.4479 1.5007 1.4461 1.4494 1.497 1.5 1.5015 1.5448 1.1135 1.1114 1.1101 1.1121 1.4468 1.3806 1.4087 1.4047 1.4203 1.4302 1.4202 1.3861 1.5294 1.1137 1.1114 1.5297 1.1131 1.1115 1.4331 1.4308 1.3702 1.0916 1.3976 1.0912 1.0887 1.3733 1.0922 1.4115 1.0899 1.0964 1.0984 1.0942 1.0959 1.0986 1.0943 1.3728 1.0888 1.4005 1.0851 1.4236 1.0885 1.0891 1.0982 1.0938 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 A98 10 24 5 5 7 6 6 12 3 3 3 6 6 28 4 4 4 5 5 30 3 3 9 3 3 11 7 7 14 1 1 7 1 1 8 4 4 4 20 20 32 4 4 4 21 21 34 9 9 17 10 10 17 8 8 23 14 14 15 9 9 25 11 11 24 12 12 12 41 41 42 13 13 13 44 44 45 14 14 26 16 16 24 2 2 19 18 18 26 22 22 25 2 2 2 51 51 52 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 11 27 7 8 8 12 13 13 6 28 29 28 29 29 5 30 31 30 31 31 9 10 10 11 16 16 14 18 18 7 15 15 8 19 19 20 32 33 32 33 33 21 34 35 34 35 35 17 22 22 17 36 36 23 37 37 15 38 38 25 39 39 24 40 40 41 42 43 42 43 43 44 45 46 45 46 46 26 47 47 24 48 48 19 23 23 26 49 49 25 50 50 51 52 53 52 53 53 101.5514 117.7975 113.6855 113.3137 116.6564 112.073 111.0171 111.6468 114.176 108.4337 107.6943 109.4068 110.4468 106.3704 106.4855 113.4996 111.0733 110.7129 109.4881 105.5968 117.4095 123.3852 119.1719 123.9124 117.0876 118.9756 118.5189 122.7368 118.7325 121.7294 116.2206 122.0473 119.9713 118.2246 121.8013 109.9855 107.9988 112.7868 109.0791 110.2249 106.6292 109.9461 108.2873 112.7942 109.0051 110.1519 106.5226 120.0592 119.3026 120.6316 119.5931 119.4517 120.9538 120.5647 119.6733 119.7619 120.5018 118.6382 120.8539 120.7747 118.6807 120.5339 117.9255 122.5417 119.5319 112.05 110.8447 111.079 106.779 107.8765 108.0111 111.9807 110.8126 111.0743 106.7904 107.9501 108.0384 120.5576 118.5872 120.8547 118.9493 119.5932 121.4561 112.4932 125.7426 121.7641 120.3559 120.7866 118.8565 120.2223 120.9163 118.8598 101.6755 110.3882 110.3657 110.934 110.9816 112.0398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 D136 11 11 10 10 27 27 24 24 24 7 7 7 8 8 8 5 5 8 8 5 5 7 7 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 3 3 3 28 28 28 29 29 29 3 3 10 10 3 3 9 9 3 3 16 16 3 3 11 11 7 7 18 18 7 7 14 14 1 1 7 7 1 1 8 8 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 9 9 22 22 9 9 17 17 10 10 36 36 8 8 37 37 9 9 39 39 11 11 40 40 14 14 47 47 16 16 48 48 18 18 49 49 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 10 10 11 11 24 24 27 27 27 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 22 22 22 22 17 17 17 17 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 24 24 24 24 26 26 26 26 7 15 8 19 19 23 51 52 53 6 28 29 6 28 29 9 10 9 10 11 16 11 16 5 30 31 5 30 31 20 32 33 20 32 33 21 34 35 21 34 35 4 30 31 4 30 31 4 30 31 14 18 14 18 1 15 1 15 1 19 1 19 23 37 23 37 17 22 17 22 25 39 25 39 17 36 17 36 24 40 24 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 15 38 15 38 26 47 26 47 14 38 14 38 24 48 24 48 26 49 26 49 2 23 2 23 25 50 25 50 2 19 2 19 22 50 22 50 25.9838 -154.6036 -25.9676 154.6333 -178.0167 1.9322 179.2369 61.4602 -62.9413 -69.9607 52.2845 167.0041 66.3012 -171.4536 -56.734 -77.0275 105.0961 148.2419 -29.6345 -105.7412 76.0813 29.1522 -149.0253 -137.3617 100.5732 -18.2258 97.0309 -25.0341 -143.8331 72.0031 -169.0579 -51.4861 -162.7351 -43.7962 73.7757 -159.5476 -40.5488 77.082 74.6073 -166.3939 -48.7631 -178.8163 -55.004 61.0186 59.4728 -176.7149 -60.6922 -57.2875 66.5248 -177.4526 178.3968 -2.8727 -3.6339 175.0966 -0.7533 179.8684 -178.5942 2.0275 1.5471 -179.0759 179.6923 -0.9306 179.7939 -0.1195 1.5228 -178.3906 2.4054 -178.5227 -176.3768 2.6951 179.0683 -2.113 -2.2038 176.615 -178.478 1.0922 0.9326 -179.4972 179.0662 -1.2752 -0.3213 179.3373 -67.5592 51.6172 171.7062 174.1662 -66.6575 53.4315 57.4139 176.5902 -63.3208 -68.6202 50.503 170.602 172.822 -68.0548 52.0442 56.2834 175.4067 -64.4944 0.5167 179.6242 -178.5427 0.5648 -1.3555 178.9011 177.711 -2.0324 -2.2131 178.6994 178.2233 -0.8642 -0.8478 179.5796 179.0656 -0.507 0.3156 179.9469 -178.4812 1.1501 -179.0228 1.026 1.308 -178.6432 -0.5552 179.9205 179.1823 -0.342 179.6056 -0.4498 -0.83 179.1145 1.09 -179.376 -178.5483 0.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 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= 23871 NPrTT= 119960 LenC2= 20258 LenP2D= 61254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.09D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00224 0.00275 0.00377 0.00422 0.00466 0.00525 0.00758 0.01059 0.01503 0.01605 0.01691 0.01701 0.01715 0.01763 0.01807 0.01851 0.01909 0.01936 0.01949 0.01988 0.02008 0.02013 0.02051 0.02062 0.02069 0.02077 0.02102 0.02103 0.02116 0.02147 0.02161 0.02170 0.02258 0.02274 0.03279 0.04087 0.04116 0.04334 0.04589 0.05283 0.05340 0.05409 0.05434 0.05494 0.05522 0.05606 0.05655 0.08893 0.09347 0.09394 0.09412 0.09973 0.10597 0.12492 0.12706 0.12889 0.12909 0.14957 0.15687 0.15863 0.15995 0.15996 0.15997 0.15999 0.15999 0.15999 0.16000 0.16000 0.16011 0.16023 0.16050 0.16078 0.16087 0.16188 0.16459 0.19216 0.19550 0.20143 0.21223 0.21882 0.22019 0.22077 0.22426 0.22532 0.22811 0.22978 0.23523 0.23867 0.24004 0.24328 0.24424 0.24839 0.25129 0.25553 0.26017 0.27515 0.28207 0.29219 0.29370 0.29525 0.29598 0.31913 0.31997 0.32255 0.32296 0.32370 0.32416 0.32422 0.32504 0.32607 0.32679 0.33455 0.33661 0.33854 0.33906 0.33971 0.34182 0.34267 0.34379 0.34394 0.34483 0.34602 0.34623 0.34678 0.34719 0.34923 0.34953 0.34964 0.34981 0.35051 0.35718 0.36871 0.37651 0.37792 0.38705 0.39406 0.39578 0.40007 0.40473 0.41197 0.41367 0.41598 0.42900 0.44414 0.45192 0.45882 0.46638 0.48160 0.48421 0.49765 0.51338 0.52303 RFO step: Lambda=-8.01501222D-08. 1 2 3 0.00194439 0.00000200 0.00000000 0.00000116 0.00000013 0.00000013 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 R55 R56 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 A95 A96 A97 A98 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 D130 D131 D132 D133 D134 D135 D136 3.47510 3.47273 2.65524 2.76637 2.81741 2.70412 2.71314 2.80327 2.80903 2.81098 2.93349 2.08161 2.08924 2.10651 2.08733 2.73976 2.65606 2.68825 2.67275 2.74065 2.71113 2.69492 2.65376 2.91122 2.08884 2.11538 2.91184 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2.65530 2.76640 2.81730 2.70405 2.71306 2.80342 2.80910 2.81111 2.93350 2.08159 2.08926 2.10649 2.08736 2.73979 2.65607 2.68827 2.67277 2.74069 2.71116 2.69489 2.65374 2.91120 2.08884 2.11535 2.91183 2.09165 2.11644 2.70911 2.71023 2.63528 2.06932 2.67018 2.06947 2.07076 2.64017 2.06728 2.67823 2.06702 2.08861 2.08620 2.09046 2.08827 2.08635 2.09054 2.63854 2.07248 2.67705 2.06669 2.70296 2.07045 2.07011 2.07841 2.09318 2.09348 1.71291 2.04735 2.08368 2.05413 2.07977 1.98875 1.96282 1.98430 1.96261 1.91288 1.91068 1.89492 1.91078 1.86960 1.92873 1.95543 1.91608 1.90882 1.89329 1.85933 2.09783 2.11416 2.07033 2.12064 2.10659 2.05589 2.08027 2.13580 2.06693 2.09043 2.06455 2.12719 2.07139 2.08804 2.12254 1.96643 1.88097 1.94478 1.89359 1.91574 1.85808 1.97692 1.87676 1.94273 1.89460 1.91585 1.85166 2.08598 2.07959 2.11697 2.09424 2.07988 2.10880 2.12227 2.07437 2.08653 2.10182 2.08150 2.09955 2.11201 2.07386 2.09653 2.08651 2.11967 2.07687 1.95109 1.92121 1.92946 1.88326 1.87804 1.89917 1.95437 1.92206 1.92716 1.88282 1.87647 1.89928 2.11237 2.06964 2.10106 2.08338 2.08292 2.11664 2.00891 2.17949 2.09478 2.10260 2.09291 2.08761 2.09090 2.10073 2.09131 1.83504 1.94357 1.94385 1.91407 1.91396 1.91193 0.57457 -2.61440 -0.59244 2.60148 -3.12828 0.00960 -3.13977 1.07174 -1.06809 -1.50365 0.60572 2.65154 1.25390 -2.91992 -0.87410 -1.11419 2.07274 2.41710 -0.67916 -2.10665 1.04719 0.65179 -2.47756 -2.43013 1.71967 -0.34249 1.56229 -0.57110 -2.63326 1.28454 -2.91017 -0.87772 -2.71841 -0.62994 1.40251 -2.68640 -0.59309 1.42800 1.30378 -2.88610 -0.86500 -3.01424 -0.85374 1.16761 1.14929 -2.97339 -0.95204 -0.88631 1.27420 -2.98763 3.06560 -0.09709 -0.12020 3.00030 -0.02729 -3.11974 -3.12424 0.06649 0.07597 -3.11902 -3.07752 0.01067 -3.12529 0.02310 0.02811 -3.10669 0.08261 -3.09704 -3.03872 0.06481 3.11396 -0.07018 -0.04857 3.05047 -3.06484 0.05232 0.02832 -3.13771 3.04960 -0.07427 -0.03809 3.12123 -1.06299 1.02976 3.12845 3.13904 -1.05140 1.04730 1.11523 -3.07520 -0.97650 -1.08842 1.00651 3.10441 3.11167 -1.07659 1.02132 1.09492 -3.09334 -0.99544 0.01186 3.12660 -3.09084 0.02391 -0.03146 3.12614 3.07138 -0.05421 -0.06786 3.10086 3.09858 -0.01589 -0.03864 3.12626 3.09611 -0.02218 -0.00231 3.12597 -3.10080 0.02748 -3.11792 0.02719 0.00638 -3.13169 -0.01987 -3.13772 3.10543 -0.01243 -3.12734 0.01037 -0.00951 3.12820 0.03737 -3.12784 -3.09095 0.02704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000012 0.008851 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533661e-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 R55 R56 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 25 25 26 27 27 27 10 11 24 27 5 7 8 6 12 13 6 28 29 30 31 9 10 11 16 14 18 15 19 20 32 33 21 34 35 17 22 17 36 23 37 38 25 39 24 40 41 42 43 44 45 46 26 47 24 48 26 49 50 51 52 53 1.8389 1.8377 1.4051 1.4639 1.4909 1.431 1.4357 1.4834 1.4865 1.4875 1.5523 1.1015 1.1056 1.1147 1.1046 1.4498 1.4055 1.4226 1.4144 1.4503 1.4347 1.4261 1.4043 1.5406 1.1054 1.1194 1.5409 1.1068 1.12 1.4336 1.4342 1.3945 1.095 1.413 1.0951 1.0958 1.3971 1.094 1.4172 1.0938 1.1052 1.104 1.1062 1.1051 1.104 1.1063 1.3963 1.0967 1.4166 1.0937 1.4303 1.0956 1.0955 1.0998 1.1077 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 A96 A97 A98 10 24 5 5 7 6 6 12 3 3 3 6 6 28 4 4 4 5 5 30 3 3 9 3 3 11 7 7 14 1 1 7 1 1 8 4 4 4 20 20 32 4 4 4 21 21 34 9 9 17 10 10 17 8 8 23 14 14 15 9 9 25 11 11 24 12 12 12 41 41 42 13 13 13 44 44 45 14 14 26 16 16 24 2 2 19 18 18 26 22 22 25 2 2 2 51 51 52 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 11 27 7 8 8 12 13 13 6 28 29 28 29 29 5 30 31 30 31 31 9 10 10 11 16 16 14 18 18 7 15 15 8 19 19 20 32 33 32 33 33 21 34 35 34 35 35 17 22 22 17 36 36 23 37 37 15 38 38 25 39 39 24 40 40 41 42 43 42 43 43 44 45 46 45 46 46 26 47 47 24 48 48 19 23 23 26 49 49 25 50 50 51 52 53 52 53 53 98.1438 117.2956 119.3711 117.6856 119.1577 113.9582 112.4709 113.6871 112.4565 109.6003 109.4619 108.5714 109.4805 107.1233 110.5132 112.0398 109.7823 109.3669 108.473 106.5295 120.1889 121.1383 118.6232 121.5099 120.6906 117.7958 119.1908 122.3707 118.4278 119.7786 118.287 121.8766 118.6878 119.6329 121.6094 112.6748 107.7624 111.4305 108.4916 109.7679 106.4581 113.2635 107.5344 111.309 108.56 109.7675 106.0914 119.5178 119.1525 121.2929 119.9917 119.1663 120.827 121.5975 118.8489 119.5524 120.4255 119.2597 120.2967 121.0075 118.8205 120.1271 119.5495 121.4471 118.9958 111.7889 110.0778 110.5501 107.9025 107.6026 108.8151 111.9682 110.127 110.4224 107.8758 107.517 108.8228 121.0287 118.5817 120.3832 119.3676 119.3472 121.2714 115.1058 124.8713 120.0225 120.4709 119.9157 119.609 119.8 120.3643 119.8217 105.1403 111.3578 111.3733 109.6696 109.6631 109.5444 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 D133 D134 D135 11 11 10 10 27 27 24 24 24 7 7 7 8 8 8 5 5 8 8 5 5 7 7 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 3 3 3 28 28 28 29 29 29 3 3 10 10 3 3 9 9 3 3 16 16 3 3 11 11 7 7 18 18 7 7 14 14 1 1 7 7 1 1 8 8 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 9 9 22 22 9 9 17 17 10 10 36 36 8 8 37 37 9 9 39 39 11 11 40 40 14 14 47 47 16 16 48 48 18 18 49 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 10 10 11 11 24 24 27 27 27 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 22 22 22 22 17 17 17 17 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 24 24 24 24 26 26 26 7 15 8 19 19 23 51 52 53 6 28 29 6 28 29 9 10 9 10 11 16 11 16 5 30 31 5 30 31 20 32 33 20 32 33 21 34 35 21 34 35 4 30 31 4 30 31 4 30 31 14 18 14 18 1 15 1 15 1 19 1 19 23 37 23 37 17 22 17 22 25 39 25 39 17 36 17 36 24 40 24 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 15 38 15 38 26 47 26 47 14 38 14 38 24 48 24 48 26 49 26 49 2 23 2 23 25 50 25 50 2 19 2 19 22 50 22 32.9043 -149.8062 -33.9237 149.0666 -179.2316 0.5511 -179.8973 61.403 -61.1972 -86.0496 34.8141 152.0277 71.8707 -167.2657 -50.052 -63.897 118.6981 138.5085 -38.8964 -120.6358 60.0669 37.3329 -141.9644 -139.193 98.5682 -19.5828 89.5427 -32.696 -150.847 73.6856 -166.6594 -50.215 -155.647 -35.9921 80.4523 -153.8993 -33.9533 81.848 74.7004 -165.3536 -49.5523 -172.7074 -48.9139 66.8959 65.8401 -170.3664 -54.5566 -50.7953 72.9982 -171.1919 175.6502 -5.5583 -6.8802 171.9113 -1.5611 -178.7503 -179.0058 3.8051 4.3424 -178.7097 -176.3407 0.6072 -179.0656 1.3276 1.6116 -177.9952 4.7289 -177.4492 -174.1104 3.7115 178.4167 -4.019 -2.783 174.7813 -175.6076 2.9951 1.622 -179.7753 174.741 -4.2508 -2.1786 178.8296 -60.9191 58.987 179.2348 179.8488 -60.2451 60.0027 63.8957 -176.1982 -55.9504 -62.3106 57.7123 177.9196 178.3304 -61.6466 58.5606 62.7771 -177.2 -56.9927 0.6786 179.1387 -177.0954 1.3647 -1.8009 179.1163 175.9811 -3.1018 -3.8847 177.6712 177.5361 -0.908 -2.2118 179.1232 177.3923 -1.2727 -0.1299 179.1074 -177.6626 1.5747 -178.6487 1.5571 0.3679 -179.4263 -1.1378 -179.7762 177.9285 -0.7098 -179.1811 0.5917 -0.5426 179.2302 2.1384 -179.2158 -177.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:20,21,27,12,13,26,25,22,18,17,23,16,15,6,5,19,14,24,9,8,10,11,7,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:53SONNCCC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s1s7;s1s8;s4;s4;s9;s10;s8;s14s15;s9;s11;s12;s13;s14;s16;s2s19s23;s18;s22s25;s2;s5;s5;s6;s6;s12;s12;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1805082 0.1339010 0.0962556 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= 311 312 313 314 315 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23871 NPrTT= 119960 LenC2= 20077 LenP2D= 60377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.41D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 312 313 314 314 314 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1472.79648114628 -1472.93499904620 -0.138517899919 -1473.20858321101 -0.273584164805 -1473.21537408769 -0.006790876683 -1473.25752238887 -0.042148301179 -1473.25874920461 -0.001226815737 -1473.25896705440 -0.000217849789 -1473.25902394891 -0.000056894515 -1473.25902922123 -0.000005272319 -1473.25914663480 -0.000117413569 -1473.25916099391 -0.000014359107 -1473.25915936401 0.000001629892 -1473.25916133407 -0.000001970054 -1473.25916136009 -0.000000026022 -1473.25916136146 -0.000000001369 -1473.25916136177 -0.000000000316 -1473.25916136178 -0.000000000008 -1473.25916136178 0.000000000002 -1473.25916136 18 1.467733285913e+03 -8.672024701272e+03 3.118210390873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71262152e-01 4.09514430e-01 -5.65057978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 8 7 7 6 6 6 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 1 1 1 -0.018124850 -0.003901449 0.043159237 -0.008798561 -0.006223810 0.004140864 -0.004141355 -0.000368200 0.015850039 -0.014427868 -0.003192441 0.014434353 0.006505840 0.000256826 -0.009224381 0.007317358 0.002411457 -0.002234513 0.008166749 0.008428267 -0.022725610 0.010405266 0.004225991 -0.015352247 -0.012316814 0.001228951 -0.004627068 0.014857352 -0.004139424 0.000161573 -0.000117508 0.002808116 -0.012768769 0.002035043 0.005657325 -0.009559013 0.008089796 -0.002136937 -0.008054759 0.013004098 -0.004953928 0.010646473 -0.006841342 -0.002915877 0.006025484 0.002754976 0.001132554 -0.000000268 0.015422601 0.002382901 -0.004401548 -0.018882286 0.002173353 0.000611319 -0.004565684 -0.000083371 -0.007446920 0.002924533 0.001035654 -0.000056443 -0.000548933 0.002251041 -0.002709155 -0.004974374 -0.006151461 0.012933490 -0.005239942 0.001192108 -0.006235613 0.000492448 -0.003160634 0.013712781 0.013892415 0.001324223 -0.005182443 0.009178043 0.006530374 -0.012932242 -0.006175803 -0.006691174 0.010720414 -0.006459543 -0.001193970 0.002950955 0.000811367 0.000046432 0.004154882 -0.002131897 0.002065603 -0.001126563 -0.001238956 0.002840597 -0.004362193 0.001470025 -0.005419714 -0.000101907 -0.002967326 -0.002299255 0.002050596 0.002788996 0.001517313 0.002838292 -0.001345124 -0.001245251 0.003915020 -0.001272279 -0.001112189 0.001835989 0.002872204 0.000648058 -0.000784466 0.003243882 -0.002010777 0.003035753 -0.001532572 -0.000487595 -0.000299642 -0.001015076 -0.001159259 0.001086346 0.001040341 -0.005145133 0.002125984 -0.000212384 0.002526579 -0.003808406 0.002441523 0.003380439 0.006728977 -0.000124239 0.004292358 0.004064405 0.002410487 -0.002613144 -0.002687020 -0.007117881 0.002816972 -0.002096065 0.003684361 -0.002130323 0.003098577 -0.003471435 0.000010015 -0.004813226 0.000289553 0.001775748 -0.004535303 0.004646175 -0.000196983 -0.000379602 -0.004481631 0.000094692 -0.007037985 0.001231328 -0.002594544 -0.008736890 -0.003451094 0.006472894 -0.006001544 0.043159237 0.007205666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1473.27709055260 -1473.27710247682 -0.000011924215 -1473.27710215138 0.000000325442 -1473.27710255149 -0.000000400112 -1473.27710255924 -0.000000007748 -1473.27710256437 -0.000000005135 -1473.27710256464 -0.000000000266 -1473.27710256468 -0.000000000039 -1473.27710256468 -0.000000000003 -1473.27710256 9 1.466652691885e+03 -8.582858807919e+03 3.074204440750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.095958 -18.793020 -14.017399 -13.980630 -9.965898 -9.952345 -9.947313 -9.944561 -9.939915 -9.935681 -9.924198 -9.917796 -9.916083 -9.915285 -9.912901 -9.911186 -9.910207 -9.909856 -9.909724 -9.907753 -9.905608 -9.905414 -9.905108 -9.904882 -9.903277 -9.879832 -9.876325 -7.697299 -5.720330 -5.715683 -5.706471 -0.968523 -0.873273 -0.828208 -0.793423 -0.779364 -0.756535 -0.720750 -0.702660 -0.691505 -0.681598 -0.679758 -0.671119 -0.656338 -0.639043 -0.634231 -0.609299 -0.576628 -0.564326 -0.554996 -0.552788 -0.546394 -0.535595 -0.511638 -0.500153 -0.485825 -0.469733 -0.462617 -0.442820 -0.439959 -0.433652 -0.427746 -0.419682 -0.413895 -0.410882 -0.397364 -0.396305 -0.392429 -0.384581 -0.380152 -0.379277 -0.374808 -0.367665 -0.362961 -0.361219 -0.353508 -0.345793 -0.343974 -0.339457 -0.334474 -0.329222 -0.327314 -0.314205 -0.310675 -0.307707 -0.303954 -0.301670 -0.294874 -0.290027 -0.285383 -0.283871 -0.282401 -0.278942 -0.258404 -0.254049 -0.227360 -0.218144 -0.199125 -0.191549 -0.161556 -0.149721 -0.069810 -0.042488 -0.042316 -0.026087 -0.007222 0.007640 0.029916 0.047459 0.048028 0.079451 0.082186 0.087837 0.091662 0.094284 0.102156 0.106880 0.110084 0.111474 0.120937 0.122497 0.128313 0.129964 0.132808 0.133415 0.136920 0.144086 0.146071 0.151406 0.155747 0.159592 0.160264 0.165990 0.166964 0.168534 0.175267 0.180382 0.183539 0.186399 0.188834 0.189608 0.193535 0.196336 0.198187 0.208827 0.214329 0.220746 0.225031 0.225343 0.230467 0.232980 0.236334 0.239068 0.246735 0.247042 0.266305 0.268452 0.271349 0.273720 0.277699 0.286312 0.290311 0.292168 0.294758 0.297280 0.305337 0.306828 0.309067 0.312883 0.320863 0.322171 0.328223 0.335900 0.338383 0.339994 0.348127 0.350337 0.352222 0.355102 0.364195 0.370858 0.372904 0.377884 0.381998 0.386156 0.390083 0.391156 0.394273 0.396511 0.400257 0.405064 0.410714 0.416616 0.420625 0.422744 0.425643 0.429319 0.434370 0.435470 0.437980 0.441387 0.449105 0.455103 0.456613 0.467436 0.472299 0.476220 0.479644 0.488343 0.498442 0.509367 0.521592 0.526572 0.530024 0.544587 0.557260 0.569874 0.577272 0.581094 0.588021 0.599448 0.604294 0.612677 0.622341 0.630747 0.636468 0.648536 0.673591 0.678102 0.683590 0.705942 0.718549 0.727428 0.741174 0.749249 0.769870 0.784087 0.791767 0.797797 0.807120 0.815149 0.827284 0.852419 0.855939 0.866747 0.885720 0.895070 0.898827 0.910020 0.920543 0.926625 0.942829 0.948940 0.960284 0.964961 0.970068 0.982409 0.985682 0.991079 0.999004 1.004514 1.020736 1.033388 1.038072 1.041560 1.046193 1.060099 1.071403 1.077356 1.085686 1.096278 1.104141 1.110883 1.121352 1.129011 1.141204 1.151677 1.160206 1.168650 1.184984 1.203459 1.221340 1.225857 1.232271 1.254665 1.261573 1.266696 1.291028 1.326894 1.333104 1.356366 1.389853 1.430262 1.459768 1.472700 1.489118 1.545720 1.605547 1.792729 5.142766 5.174800 5.269535 7.525283 22.267287 22.335462 22.478535 22.510246 22.511711 22.537924 22.562120 22.571504 22.575481 22.586152 22.591114 22.624778 22.638257 22.650369 22.653557 22.680760 22.684724 22.700523 22.713603 22.740054 22.774877 22.787952 22.807476 31.550015 31.599440 41.559377 191.794545 121.095930 29.116515 22.046968 22.049636 15.957088 15.958338 15.954717 15.955430 15.953886 15.953537 15.957364 15.953190 15.953546 15.959177 15.959299 15.954374 15.954410 15.954704 15.957516 15.953519 15.955431 15.954590 15.955636 15.954268 15.954099 15.957101 15.957104 18.392446 17.452581 17.459866 17.472815 2.537655 1.758604 1.720854 1.507926 1.644675 1.613315 1.737718 1.654344 1.583255 1.402578 1.607504 1.642444 1.676896 1.580758 1.795919 1.714997 1.472403 1.612507 1.386888 1.515986 1.488585 1.599960 1.591036 1.352945 1.293449 1.567232 1.289641 1.398626 1.309182 1.348195 1.187290 1.257575 1.156576 1.242411 1.273603 1.259159 1.117651 1.337576 1.135964 1.259369 1.413505 1.230497 1.316677 1.354712 1.323321 1.123253 1.295982 1.157285 1.223554 1.370552 1.309997 1.311589 1.312777 1.200135 1.505241 1.170134 1.431630 1.439200 1.543521 1.271578 1.540911 1.825947 1.225990 1.372333 1.215052 1.586515 1.408512 1.663611 1.738757 1.745241 1.442793 1.436321 1.493111 1.723679 1.533083 1.961180 2.410873 1.646992 1.965304 1.155244 1.146688 1.129199 1.443927 1.487388 1.343378 1.237050 1.601293 1.234833 1.264877 1.213396 1.261068 1.348887 1.199946 1.429437 1.310822 1.468952 1.507979 1.314007 1.318680 1.410377 1.322859 1.338150 1.259466 1.292910 1.052812 1.077362 1.333934 1.203436 1.285822 1.683749 1.186782 1.372595 1.433655 1.371496 1.514667 1.304937 1.290655 1.214775 1.128761 1.212295 1.393925 1.408087 1.306677 1.439450 1.339636 1.571703 1.658512 1.470643 1.419405 1.376442 1.943108 1.459034 1.630712 1.588962 1.770678 1.499844 1.477102 1.494678 1.605634 1.609798 1.537553 1.707104 1.744105 1.733781 1.886929 1.666400 1.562481 1.801402 1.653047 1.900324 1.658433 1.799786 1.861020 2.254581 1.941724 2.007471 1.885683 1.808377 1.846445 1.875410 2.130113 1.904218 2.009096 2.096576 2.315051 2.083666 1.947124 1.760952 2.177889 1.670896 1.986991 2.059214 2.145184 2.055820 2.168716 1.938838 2.144653 2.030267 2.103348 1.987064 2.225061 2.059563 2.051880 2.145166 1.806596 2.194601 2.579557 1.895064 2.003405 2.802401 2.081742 2.602706 2.437626 2.535180 2.494399 3.088800 2.459701 2.373827 2.433668 2.303726 2.602369 2.291000 2.521412 2.324640 2.344808 2.558910 2.342902 2.408698 2.389660 2.379782 2.368047 2.501017 2.678260 2.784332 2.753218 2.667484 2.717663 2.907818 2.805756 2.827764 2.860912 2.868180 2.939479 2.796888 2.966255 2.942957 2.905631 2.902030 2.950337 2.839722 2.889574 2.842957 2.791288 2.705380 2.610162 2.646805 2.644644 2.673912 2.906789 2.698372 2.686561 2.752945 2.716261 2.744361 2.756274 2.821568 2.788553 2.818244 2.659142 2.971628 2.845042 2.894327 2.747335 2.839223 2.767645 2.795734 2.958133 2.867285 2.772778 2.771195 2.818171 2.990474 3.030100 3.302120 2.948711 3.816202 4.194450 5.376433 13.853096 13.864291 13.873150 29.823055 57.409087 57.408263 57.406526 57.397897 57.395208 57.405960 57.410762 57.406144 57.403466 57.410218 57.403939 57.410994 57.379617 57.382293 57.390543 57.398727 57.396517 57.405172 57.400228 57.398612 57.389822 57.385031 57.382654 80.071697 80.069684 105.841327 495.362456 1.466652691885D+03 PT9742.300S Fri Jan 5 16:59:21 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74100 1.22740 0.97732 1.00673 1.07513 0.86121 1.79102 1.81065 1.79679 0.21135 0.20865 0.21078 0.61475 0.86055 0.68567 0.27487 0.90445 0.48265 1.13228 0.85938 0.94344 0.89200 1.04979 1.26456 1.13681 0.22981 0.43903 0.31250 1.15926 0.83087 0.81085 0.84600 0.94796 0.92098 1.18064 0.10658 0.11154 0.37834 1.15952 0.83075 0.83706 0.79198 1.01793 0.90254 1.05393 0.19876 0.07525 0.23559 1.17442 0.81394 0.73683 0.65487 0.95229 0.74203 0.90777 0.25905 0.08557 0.14737 1.17433 0.81414 0.73134 0.64990 0.94048 0.78851 0.90280 0.19104 0.03534 0.13307 1.17430 0.81377 0.75428 0.31884 0.88107 0.84115 0.86940 -0.15814 0.11533 -0.03049 1.17430 0.81393 0.75442 0.32053 0.82699 0.84904 0.92129 -0.01158 0.08865 -0.25285 1.17430 0.81370 0.75160 0.46678 0.91280 0.81477 0.89787 -0.14044 0.17366 -0.05430 1.17426 0.81378 0.73818 0.68011 0.86650 0.87270 0.90927 0.02583 0.23515 0.08869 1.17429 0.81377 0.74186 0.65108 0.91446 0.86631 0.85928 0.08296 0.21245 -0.01915 1.17436 0.81424 0.73449 0.61523 0.88391 0.90704 0.83001 0.08115 0.17574 0.11026 1.17437 0.81422 0.73511 0.61611 0.81028 0.89201 0.91696 0.10063 0.09480 0.17496 1.17431 0.81378 0.75478 0.44054 0.92583 0.80840 0.89083 -0.21235 0.10155 -0.11421 1.17433 0.81400 0.74969 0.53475 0.92511 0.81280 0.90114 0.00677 0.21041 0.19462 1.17435 0.81397 0.75092 0.54860 0.90038 0.81389 0.91431 0.09310 0.23521 0.14208 1.17434 0.81397 0.75148 0.55471 0.94095 0.80413 0.88819 0.19998 0.21805 0.13962 1.17434 0.81396 0.75338 0.53047 0.94906 0.78990 0.89412 0.08111 0.23788 0.14790 1.17426 0.81401 0.74429 0.56123 0.89840 0.84334 0.91549 0.11382 0.21312 0.19287 1.17423 0.81432 0.72803 0.67285 0.86729 0.92391 0.93026 0.12542 0.22298 0.22912 1.17423 0.81432 0.72790 0.66777 0.92674 0.87931 0.91473 0.22921 0.14034 0.22080 1.17435 0.81396 0.75326 0.54017 0.92161 0.79926 0.90905 0.11271 0.23677 0.17935 1.17426 0.81412 0.74367 0.52154 0.90899 0.83897 0.91608 0.11034 0.21271 0.14820 1.17442 0.81400 0.77751 0.29517 0.77944 0.81909 0.95331 -0.00561 0.13689 -0.08725 1.17437 0.81409 0.75364 0.52481 0.92859 0.78948 0.90678 -0.02436 0.22606 0.16713 1.17437 0.81412 0.75375 0.52249 0.93842 0.79209 0.89519 0.14063 0.19133 0.02384 1.17432 0.81428 0.75149 0.68041 0.87817 0.97530 0.79911 0.16705 0.19357 0.10572 0.51096 0.22598 0.51482 0.25721 0.51488 0.25376 0.51356 0.26507 0.51531 0.28509 0.51541 0.29179 0.51507 0.27673 0.51509 0.29050 0.51632 0.23227 0.51607 0.22649 0.51875 0.23580 0.51575 0.21088 0.51111 0.21022 0.51595 0.26481 0.51068 0.25850 0.51433 0.27529 0.51649 0.27212 0.51031 0.25752 0.51446 0.27456 0.51979 0.23748 0.51884 0.23298 0.51968 0.24893 0.51941 0.25009 0.51400 0.24148 0.51686 0.25913 0.51731 0.26093 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 53 S O N N C C C 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 H H H 0.259025 -0.259621 -0.293008 -0.103300 -0.474143 -0.360955 0.420491 0.515279 0.189251 -0.404463 -0.297304 -0.326439 -0.329441 0.416549 -0.323627 -0.386818 -0.485419 -0.372113 -0.470830 -0.688409 -0.695334 -0.440491 -0.388877 0.343033 -0.260579 -0.246244 -0.539417 0.263055 0.227973 0.231361 0.221366 0.199601 0.192797 0.208196 0.194409 0.251419 0.257442 0.245447 0.273370 0.278677 0.219243 0.230821 0.210384 0.211384 0.232173 0.210982 0.242733 0.248178 0.231392 0.230506 0.244524 0.224009 0.221761 0.00000 -9.95235 -9.94731 -9.94456 -9.93992 -9.93568 -9.92420 -9.91780 -9.91608 -9.91529 -9.91290 -9.91119 -9.91021 -9.90986 -9.90972 -9.90775 -9.90561 -9.90541 -9.90511 -9.90488 -9.90328 -9.87983 -9.87633 -7.69730 -5.72033 -5.71568 -5.70647 -0.96852 -0.87327 -0.82821 -0.79342 -0.77936 -0.75654 -0.72075 -0.70266 -0.69151 -0.68160 -0.67976 -0.67112 -0.65634 -0.63904 -0.63423 -0.60930 -0.57663 -0.56433 -0.55500 -0.55279 -0.54639 -0.53559 -0.51164 -0.50015 -0.48582 -0.46973 -0.46262 -0.44282 -0.43996 -0.43365 -0.42775 -0.41968 -0.41390 -0.41088 -0.39736 -0.39631 -0.39243 -0.38458 -0.38015 -0.37928 -0.37481 -0.36767 -0.36296 -0.36122 -0.35351 -0.34579 -0.34397 -0.33946 -0.33447 -0.32922 -0.32731 -0.31420 -0.31068 -0.30771 -0.30395 -0.30167 -0.29487 -0.29003 -0.28538 -0.28387 -0.28240 -0.27894 -0.25840 -0.25405 -0.22736 -0.21814 -0.19912 -0.19155 -0.16156 -0.14972 -0.06981 -0.04249 -0.04232 -0.02609 -0.00722 0.00764 0.02992 0.04746 0.04803 0.07945 0.08219 0.08784 0.09166 0.09428 0.10216 0.10688 0.11008 0.11147 0.12094 0.12250 0.12831 0.12996 0.13281 0.13342 0.13692 0.14409 0.14607 0.15141 0.15575 0.15959 0.16026 0.16599 0.16696 0.16853 0.17527 0.18038 0.18354 0.18640 0.18883 0.18961 0.19353 0.19634 0.19819 0.20883 0.21433 0.22075 0.22503 0.22534 0.23047 0.23298 0.23633 0.23907 0.24673 0.24704 0.26630 0.26845 0.27135 0.27372 0.27770 0.28631 0.29031 0.29217 0.29476 0.29728 0.30534 0.30683 0.30907 0.31288 0.32086 0.32217 0.32822 0.33590 0.33838 0.33999 0.34813 0.35034 0.35222 0.35510 0.36419 0.37086 0.37290 0.37788 0.38200 0.38616 0.39008 0.39116 0.39427 0.39651 0.40026 0.40506 0.41071 0.41662 0.42063 0.42274 0.42564 0.42932 0.43437 0.43547 0.43798 0.44139 0.44911 0.45510 0.45661 0.46744 0.47230 0.47622 0.47964 0.48834 0.49844 0.50937 0.52159 0.52657 0.53002 0.54459 0.55726 0.56987 0.57727 0.58109 0.58802 0.59945 0.60429 0.61268 0.62234 0.63075 0.63647 0.64854 0.67359 0.67810 0.68359 0.70594 0.71855 0.72743 0.74117 0.74925 0.76987 0.78409 0.79177 0.79780 0.80712 0.81515 0.82728 0.85242 0.85594 0.86675 0.88572 0.89507 0.89883 0.91002 0.92054 0.92663 0.94283 0.94894 0.96028 0.96496 0.97007 0.98241 0.98568 0.99108 0.99900 1.00451 1.02074 1.03339 1.03807 1.04156 1.04619 1.06010 1.07140 1.07736 1.08569 1.09628 1.10414 1.11088 1.12135 1.12901 1.14120 1.15168 1.16021 1.16865 1.18498 1.20346 1.22134 1.22586 1.23227 1.25466 1.26157 1.26670 1.29103 1.32689 1.33310 1.35637 1.38985 1.43026 1.45977 1.47270 1.48912 1.54572 1.60555 1.79273 5.14277 5.17480 5.26953 7.52528 22.26729 22.33546 22.47853 22.51025 22.51171 22.53792 22.56212 22.57150 22.57548 22.58615 22.59111 22.62478 22.63826 22.65037 22.65356 22.68076 22.68472 22.70052 22.71360 22.74005 22.77488 22.78795 22.80748 31.55001 31.59944 41.55938 191.79454 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 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74105 1.22733 0.97823 1.00678 1.07847 0.88238 1.78948 1.81121 1.79468 0.21197 0.20894 0.21153 0.58885 0.86250 0.65155 0.30895 0.93382 0.50236 1.13233 0.85936 0.94533 0.90208 1.04793 1.24963 1.13128 0.24775 0.43674 0.31366 1.15907 0.83116 0.79553 0.79804 0.95658 0.92941 1.20979 0.09901 0.11816 0.42455 1.15937 0.83095 0.82582 0.75641 1.05932 0.90952 1.04533 0.22941 0.06760 0.21475 1.17438 0.81401 0.73569 0.65766 0.95958 0.73997 0.91495 0.23093 0.06879 0.14842 1.17434 0.81415 0.73241 0.64312 0.93734 0.78993 0.90220 0.20035 0.02946 0.14310 1.17433 0.81384 0.75515 0.33332 0.86880 0.84051 0.86943 -0.16368 0.08948 -0.00496 1.17433 0.81398 0.75569 0.33140 0.82514 0.84831 0.91138 0.00425 0.05591 -0.25035 1.17433 0.81375 0.74996 0.48343 0.90288 0.82437 0.88210 -0.13889 0.16132 -0.05775 1.17439 0.81380 0.73643 0.70133 0.83701 0.87575 0.87088 0.06622 0.20518 0.11139 1.17441 0.81381 0.73956 0.67468 0.88896 0.86685 0.82268 0.12053 0.18816 0.00598 1.17436 0.81426 0.73449 0.61433 0.88807 0.89730 0.83569 0.09353 0.16439 0.11166 1.17436 0.81424 0.73425 0.61779 0.81810 0.90191 0.89960 0.11006 0.10677 0.15059 1.17435 0.81382 0.75506 0.44601 0.91581 0.81721 0.87479 -0.23228 0.06219 -0.06047 1.17437 0.81404 0.75093 0.54527 0.91203 0.82486 0.88290 -0.00779 0.20374 0.21115 1.17436 0.81401 0.74908 0.55092 0.89258 0.83606 0.89146 0.09828 0.23869 0.12834 1.17436 0.81401 0.75008 0.56731 0.92935 0.81867 0.87114 0.20766 0.20401 0.14803 1.17436 0.81398 0.75235 0.54890 0.93977 0.79848 0.87980 0.09383 0.23987 0.13020 1.17430 0.81404 0.74588 0.56335 0.88732 0.85339 0.90035 0.11228 0.21060 0.18234 1.17426 0.81434 0.72731 0.67850 0.86358 0.91884 0.92150 0.12513 0.22834 0.22046 1.17426 0.81434 0.72697 0.67600 0.92017 0.88015 0.90355 0.21949 0.15137 0.20973 1.17438 0.81400 0.75232 0.55912 0.91688 0.80852 0.88694 0.11285 0.23395 0.17782 1.17430 0.81414 0.74437 0.53512 0.89686 0.83905 0.90420 0.11356 0.18938 0.15964 1.17446 0.81404 0.77471 0.31708 0.77302 0.82576 0.93256 0.00537 0.11365 -0.06513 1.17440 0.81413 0.75324 0.53680 0.91549 0.79630 0.89497 -0.01697 0.22012 0.17423 1.17441 0.81415 0.75382 0.53261 0.93138 0.79726 0.87819 0.13192 0.17722 0.05370 1.17435 0.81432 0.74822 0.68673 0.88093 0.96743 0.78673 0.17290 0.20051 0.10475 0.51489 0.22215 0.51716 0.26567 0.51338 0.26339 0.51637 0.26609 0.51820 0.28018 0.51302 0.29538 0.51793 0.27207 0.51246 0.29602 0.51427 0.23836 0.51507 0.24354 0.51514 0.24338 0.51649 0.21918 0.50945 0.21840 0.51219 0.27205 0.50918 0.26536 0.50954 0.28531 0.51239 0.27869 0.50909 0.26627 0.50956 0.28457 0.51605 0.24514 0.51535 0.24251 0.51633 0.25695 0.51611 0.25608 0.51294 0.24158 0.51167 0.26718 0.51188 0.26901 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 53 S O N N C C C 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 H H H 0.209902 -0.266107 -0.321294 -0.098463 -0.444368 -0.366394 0.423796 0.529965 0.204490 -0.392379 -0.295606 -0.328075 -0.327674 0.433516 -0.311487 -0.373787 -0.484621 -0.371540 -0.443829 -0.672261 -0.676037 -0.436772 -0.370628 0.334481 -0.262711 -0.244648 -0.536869 0.262964 0.217169 0.223225 0.217543 0.201627 0.191603 0.210000 0.191523 0.247373 0.241391 0.241482 0.264329 0.272157 0.215760 0.225460 0.205151 0.208921 0.224637 0.205869 0.238806 0.242147 0.226717 0.227805 0.245479 0.221153 0.219111 0.00000 -4.35378607e-01 5.99829639e-01 -8.12899594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1066 1.5246 -2.0662 2.7961 -146.4743 -169.2835 -156.9368 -3.0437 13.2888 -0.0883 11.0906 -11.7186 0.6281 -3.0437 13.2888 -0.0883 59.2674 -0.6231 -73.3415 16.9854 -50.0360 -92.3621 7.9356 -19.2023 5.4030 -41.0581 -7169.6675 -6081.2582 -2096.7625 -42.5908 -69.0425 -192.2189 -137.5771 -364.0133 -208.3608 -2336.0232 -1483.9772 -1297.3371 0.6280 -57.2186 20.6631 0 -1473.2771026 3.198E-9 1.633E-5 8.2455743,-8.7125168,0.4669425,-2.2629111,9.8799024,-0.0656612 C01 [X(C23H26N2O1S1)] -0.4353786 0.5998296 -0.8128996 @ -0.000007361 0.000011357 -0.000016118 -0.000007364 0.000009279 -0.000014710 -0.000024983 0.000001826 0.000028248 0.000024399 0.000034594 -0.000007608 0.000003440 -0.000008647 -0.000019431 -0.000006718 -0.000029975 0.000012471 -0.000065168 -0.000011834 0.000023128 0.000056158 0.000010294 0.000047529 0.000029896 -0.000009476 0.000002221 0.000061850 0.000011267 -0.000028087 -0.000023298 0.000009594 -0.000040376 -0.000013791 -0.000014485 0.000005185 -0.000008926 -0.000009195 0.000003801 -0.000012214 0.000000919 0.000002892 -0.000042181 -0.000011855 0.000021400 -0.000033474 -0.000007605 -0.000035283 0.000003259 -0.000008474 0.000003310 0.000020277 -0.000004814 0.000008390 -0.000013682 -0.000040130 0.000051524 -0.000010300 -0.000008261 0.000003941 0.000002351 0.000001411 0.000004802 0.000002214 -0.000001704 -0.000005506 0.000006785 0.000012489 -0.000001087 0.000033306 0.000019855 -0.000003131 -0.000012247 0.000009219 -0.000014629 -0.000002465 -0.000012077 0.000009709 -0.000015178 0.000006263 -0.000018307 -0.000002592 -0.000002296 -0.000003172 0.000006109 0.000007559 -0.000010199 0.000004467 -0.000002968 0.000000451 0.000013873 0.000002348 0.000017489 0.000007856 0.000011914 0.000015495 0.000017813 0.000011225 -0.000011866 -0.000007202 0.000005865 -0.000012784 -0.000000923 0.000003646 -0.000005058 0.000007634 0.000001604 -0.000004808 0.000001262 0.000009140 -0.000004008 -0.000003726 0.000000194 0.000003632 -0.000001290 0.000004459 -0.000002997 -0.000001506 0.000012447 -0.000012655 -0.000001039 -0.000011117 -0.000010526 0.000007392 -0.000004832 0.000007424 0.000003589 0.000002721 0.000003005 -0.000005162 0.000004263 -0.000015637 0.000004241 0.000003884 -0.000000620 0.000007589 -0.000002201 -0.000006461 0.000000070 -0.000001288 -0.000001423 0.000016705 0.000002436 0.000009597 -0.000002156 -0.000006860 0.000004843 0.000003527 -0.000005057 0.000009584 -0.000006279 0.000003949 -0.000006513 -0.000009991 -0.000000863 0.000009066 -0.000004844 -0.000010002 0.000003863 352.32389999999975 AuxInfo=1/0/N:20,21,27,12,13,26,25,22,18,17,23,16,15,6,5,19,14,24,9,8,10,11,7,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:53SONNCCC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s1s7;s1s8;s4;s4;s9;s10;s8;s14s15;s9;s11;s12;s13;s14;s16;s2s19s23;s18;s22s25;s2;s5;s5;s6;s6;s12;s12;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000229326 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H26N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.32389999999975 0 1 AuxInfo=1/0/N:20,21,27,12,13,26,25,22,18,17,23,16,15,6,5,19,14,24,9,8,10,11,7,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:53SONNCCC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s1s7;s1s8;s4;s4;s9;s10;s8;s14s15;s9;s11;s12;s13;s14;s16;s2s19s23;s18;s22s25;s2;s5;s5;s6;s6;s12;s12;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16474.inp" -scrdir="/scratch/" chk=000229326-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 000229326 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 32 16 14 14 12 12 12 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 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 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 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| 0.000335 0.000069 0.059023 0.023661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.872228e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2568.7245630693 330 764 330 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C23H26N2OS 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 0 352.32389999999975 AuxInfo=1/0/N:20,21,27,12,13,26,25,22,18,17,23,16,15,6,5,19,14,24,9,8,10,11,7,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:53SONNCCC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s1s7;s1s8;s4;s4;s9;s10;s8;s14s15;s9;s11;s12;s13;s14;s16;s2s19s23;s18;s22s25;s2;s5;s5;s6;s6;s12;s12;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1805082 0.1339010 0.0962556 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= 23871 NPrTT= 119960 LenC2= 20077 LenP2D= 60377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.41D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 311 313 313 314 314 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1472.83943893942 -1472.96101250995 -0.121573570521 -1473.22162266893 -0.260610158985 -1473.22337326759 -0.001750598663 -1473.27369193043 -0.050318662837 -1473.27632858404 -0.002636653612 -1473.27685454825 -0.000525964211 -1473.27691587155 -0.000061323295 -1473.27692436907 -0.000008497525 -1473.27718270231 -0.000258333237 -1473.27719552143 -0.000012819125 -1473.27719306258 0.000002458850 -1473.27719600898 -0.000002946391 -1473.27719603874 -0.000000029766 -1473.27719604090 -0.000000002162 -1473.27719604130 -0.000000000393 -1473.27719604130 -0.000000000003 -1473.27719604140 -0.000000000095 -1473.27719604 18 1.466652237802e+03 -8.582857775527e+03 3.074203778614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523232 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= 730000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 8.84D+02 1.24D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.45D+02 1.81D+00. 159 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.50D+00 1.37D-01. 159 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 8.95D-04 2.53D-03. 100 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 1.10D-07 2.63D-05. 14 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 1.51D-11 4.19D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 4.62D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 753 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.164 18.637 231.604 -11.667 36.333 263.804 715.998 36.849 371.210 -49.534 130.488 593.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11529.800S Fri Jan 5 17:48:15 2018 -88.09603 -18.79301 -14.01739 -13.98062 -9.96590 -9.95235 -9.94731 -9.94456 -9.93992 -9.93570 -9.92419 -9.91780 -9.91608 -9.91528 -9.91289 -9.91118 -9.91022 -9.90985 -9.90971 -9.90776 -9.90562 -9.90542 -9.90511 -9.90489 -9.90328 -9.87982 -9.87632 -7.69736 -5.72039 -5.71574 -5.70654 -0.96852 -0.87327 -0.82820 -0.79343 -0.77937 -0.75655 -0.72076 -0.70266 -0.69150 -0.68159 -0.67976 -0.67112 -0.65634 -0.63904 -0.63424 -0.60930 -0.57663 -0.56433 -0.55499 -0.55279 -0.54640 -0.53560 -0.51164 -0.50014 -0.48583 -0.46973 -0.46262 -0.44282 -0.43996 -0.43365 -0.42774 -0.41968 -0.41389 -0.41088 -0.39737 -0.39631 -0.39242 -0.38458 -0.38015 -0.37928 -0.37481 -0.36766 -0.36296 -0.36122 -0.35351 -0.34580 -0.34397 -0.33946 -0.33447 -0.32922 -0.32731 -0.31421 -0.31067 -0.30770 -0.30396 -0.30166 -0.29487 -0.29003 -0.28538 -0.28387 -0.28240 -0.27895 -0.25841 -0.25407 -0.22736 -0.21814 -0.19914 -0.19156 -0.16156 -0.14972 -0.06981 -0.04249 -0.04233 -0.02609 -0.00722 0.00762 0.02990 0.04746 0.04803 0.07945 0.08219 0.08784 0.09165 0.09428 0.10215 0.10688 0.11007 0.11147 0.12094 0.12251 0.12831 0.12995 0.13279 0.13341 0.13692 0.14409 0.14607 0.15141 0.15575 0.15959 0.16026 0.16599 0.16697 0.16854 0.17527 0.18038 0.18353 0.18638 0.18884 0.18960 0.19354 0.19634 0.19818 0.20882 0.21433 0.22074 0.22505 0.22535 0.23049 0.23299 0.23634 0.23906 0.24673 0.24705 0.26629 0.26844 0.27136 0.27372 0.27771 0.28632 0.29030 0.29217 0.29476 0.29728 0.30531 0.30682 0.30908 0.31288 0.32087 0.32217 0.32822 0.33591 0.33839 0.34001 0.34813 0.35033 0.35226 0.35508 0.36419 0.37082 0.37285 0.37790 0.38200 0.38615 0.39009 0.39115 0.39425 0.39649 0.40025 0.40507 0.41071 0.41664 0.42060 0.42275 0.42565 0.42932 0.43437 0.43551 0.43799 0.44137 0.44910 0.45512 0.45662 0.46745 0.47233 0.47620 0.47964 0.48834 0.49845 0.50938 0.52157 0.52656 0.52996 0.54459 0.55725 0.56987 0.57725 0.58110 0.58796 0.59944 0.60427 0.61267 0.62233 0.63075 0.63648 0.64853 0.67362 0.67808 0.68357 0.70598 0.71854 0.72744 0.74117 0.74925 0.76989 0.78408 0.79177 0.79780 0.80713 0.81516 0.82730 0.85243 0.85592 0.86673 0.88573 0.89499 0.89886 0.91003 0.92055 0.92663 0.94285 0.94894 0.96028 0.96497 0.97007 0.98241 0.98571 0.99109 0.99906 1.00451 1.02074 1.03341 1.03808 1.04159 1.04621 1.06011 1.07141 1.07737 1.08570 1.09629 1.10415 1.11090 1.12136 1.12902 1.14121 1.15167 1.16019 1.16865 1.18496 1.20348 1.22134 1.22586 1.23225 1.25467 1.26157 1.26670 1.29101 1.32691 1.33313 1.35636 1.38985 1.43025 1.45978 1.47271 1.48912 1.54573 1.60555 1.79276 5.14274 5.17476 5.26951 7.52523 22.26728 22.33546 22.47853 22.51025 22.51171 22.53792 22.56212 22.57151 22.57548 22.58615 22.59111 22.62477 22.63826 22.65037 22.65356 22.68076 22.68473 22.70052 22.71360 22.74005 22.77487 22.78795 22.80747 31.55002 31.59945 41.55938 191.79448 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 53 S O N N C C C 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 H H H 0.209664 -0.266131 -0.321175 -0.098393 -0.444472 -0.366575 0.423929 0.529938 0.204318 -0.392361 -0.295252 -0.328083 -0.327618 0.433374 -0.311507 -0.374051 -0.484523 -0.371344 -0.443895 -0.672255 -0.675982 -0.436675 -0.370474 0.334336 -0.262779 -0.244675 -0.536802 0.263034 0.217162 0.223288 0.217609 0.201612 0.191572 0.209988 0.191511 0.247376 0.241481 0.241470 0.264284 0.272156 0.215763 0.225445 0.205149 0.208901 0.224635 0.205840 0.238788 0.242113 0.226764 0.227830 0.245464 0.221129 0.219102 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 S O N N C C C C C C C C C C C C C C C C C C C C C C C 0.209664 -0.266131 -0.321175 -0.098393 0.035724 0.074323 0.423929 0.529938 0.204318 -0.392361 -0.295252 0.065101 0.073881 0.433374 -0.064132 -0.132570 -0.243053 -0.107060 -0.171739 -0.025898 -0.036606 -0.197887 -0.128361 0.334336 -0.036015 -0.016845 0.148892 0.00000 4.40218242e-01 6.27397644e-01 7.88684278e-01 4.09163987e+02 1.86374636e+01 2.31604396e+02 -1.16668603e+01 3.63330615e+01 2.63803866e+02 -3.6437 -0.0018 -0.0017 0.0011 3.7237 7.3455 14.2818 17.7838 29.5995 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7881 17.4540 29.3912 30.5864 48.3726 63.6944 69.8291 76.5577 85.3552 101.3281 125.4760 143.9665 154.2280 187.2454 193.4529 203.3927 217.2199 228.8871 233.9348 255.0074 269.9195 280.5213 299.5013 309.6771 312.1761 358.4612 370.5024 374.4899 395.8293 413.6245 434.0370 436.8093 447.3726 467.1420 480.3900 508.0803 514.2941 518.9356 546.7900 571.8281 581.4799 606.7596 626.0004 664.4047 673.5024 687.8575 719.9544 734.0579 753.3361 756.8482 781.6690 789.5369 794.5698 798.2042 803.8397 820.9602 830.1276 845.5335 869.5537 882.7793 891.3124 916.5237 920.8066 950.1804 970.3838 985.4893 990.8342 998.3809 1006.8844 1024.8516 1028.1906 1036.5347 1068.5857 1071.3177 1075.1349 1084.4755 1092.6761 1111.6960 1124.9481 1131.0749 1139.7341 1149.6821 1163.9133 1170.8782 1175.6786 1200.4628 1205.7203 1224.7034 1236.8129 1246.8248 1258.1819 1268.6348 1279.7057 1287.1457 1296.0589 1307.6584 1328.1256 1357.9790 1359.5061 1364.9371 1370.9669 1378.8763 1385.7227 1386.8605 1401.8554 1411.3475 1414.2078 1426.7520 1434.1192 1445.8823 1456.0368 1462.4322 1465.6292 1466.6068 1469.6761 1472.0761 1478.7572 1481.1767 1481.5041 1485.4412 1490.6213 1506.8137 1563.6302 1574.2722 1586.5113 1611.6589 1625.3476 2853.1231 2863.1654 2911.4698 2956.9379 2981.7919 2982.6169 3011.1404 3013.8919 3031.9357 3043.7330 3048.4009 3074.0364 3075.6595 3090.0896 3090.3794 3095.0736 3121.4868 3125.0048 3130.5255 3133.9735 3140.5401 3153.3369 3154.5523 3162.9618 3166.4228 3168.0239 3.5388 3.9832 4.5967 4.7739 2.7275 3.8095 2.9583 2.3665 3.1128 3.9032 4.6335 2.4807 2.4309 3.5427 4.4673 2.4938 1.6022 1.4373 1.9315 2.3470 2.6432 2.5217 2.6288 3.1556 4.8344 6.6841 5.6162 4.1450 4.4777 3.9655 4.1739 3.2427 2.9003 3.2899 3.9278 3.9599 5.5063 4.6218 4.9492 4.6804 3.7574 4.3360 6.0917 5.3809 6.1408 5.0033 3.9373 2.1705 2.7322 1.2897 2.0338 1.7294 1.1691 1.4981 1.5633 1.4239 5.3964 6.0863 1.5133 1.5938 4.0649 2.0012 1.3804 1.3307 1.3969 2.3487 1.3341 5.2175 6.3630 2.6253 3.3463 2.4496 2.1707 2.7375 1.8917 2.1239 2.7217 1.2594 1.7822 1.7281 1.6752 1.3306 1.2778 1.4052 1.2652 2.4216 2.2685 1.9075 2.0795 1.8108 1.8308 1.8154 1.2560 1.2373 1.4259 1.6361 1.3297 3.3583 1.4752 1.4127 3.2853 1.3280 1.2435 1.2364 2.9381 4.1690 5.0433 3.3241 1.2272 2.4261 1.0774 1.0545 1.0512 1.1036 1.0738 1.1935 1.0819 1.4989 1.2705 1.0661 1.0756 3.7301 7.4217 8.5465 6.2540 6.9789 6.6072 1.0716 1.0714 1.0698 1.0331 1.0356 1.0357 1.0669 1.0852 1.0874 1.1038 1.0890 1.0987 1.0980 1.1004 1.1003 1.1010 1.0861 1.0991 1.0870 1.0892 1.0880 1.0956 1.0969 1.0924 1.0952 1.0982 0.0003 0.0007 0.0023 0.0026 0.0038 0.0091 0.0085 0.0082 0.0134 0.0236 0.0430 0.0303 0.0341 0.0732 0.0985 0.0608 0.0445 0.0444 0.0623 0.0899 0.1135 0.1169 0.1389 0.1783 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