Gaussian 09 GINC-KIMIK2069 CBGUSER 000202203 EM64L-G09RevD.01 8-Nov-2017 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 302.28509999999983 0 1 AuxInfo=1/0/N:15,20,21,22,23,9,6,16,17,18,19,10,5,7,4,11,12,8,13,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.3,17.3,19.3,20.3,22.1,23.3/rA:46S3O1NCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s3s4;s5;s6;s3s9;s8;s8;s1s11;s1s12;s3;s11;s12;s13;s14;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17465.inp" -scrdir="/scratch/" chk=000202203.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 000202203 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 32 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 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 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 (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 1 1 1 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 13 14 7 10 15 5 6 7 24 8 25 26 9 27 28 29 30 11 12 31 10 32 33 34 35 13 16 14 17 18 19 36 37 38 20 39 21 40 22 41 23 42 22 43 23 44 45 46 1.4889 1.7788 1.7801 1.5003 1.5009 1.4942 1.54 1.5406 1.5472 1.1199 1.5466 1.1081 1.1074 1.5327 1.1059 1.1059 1.11 1.1115 1.5149 1.5158 1.1259 1.5376 1.1089 1.1049 1.1116 1.1108 1.3978 1.4045 1.3972 1.4045 1.3935 1.3934 1.102 1.0995 1.102 1.3978 1.0885 1.3978 1.0879 1.3983 1.0947 1.3984 1.0948 1.3995 1.0898 1.3995 1.0897 1.0881 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 13 7 7 10 5 5 5 6 6 7 4 4 4 8 8 25 4 4 4 9 9 27 3 3 3 4 4 29 5 5 5 11 11 12 6 6 6 10 10 32 3 3 3 9 9 34 8 8 13 8 8 14 1 1 11 1 1 12 3 3 3 36 36 37 11 11 20 12 12 21 13 13 22 14 14 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 14 14 10 15 15 6 7 24 7 24 24 8 25 26 25 26 26 9 27 28 27 28 28 4 29 30 29 30 30 11 12 31 12 31 31 10 32 33 32 33 33 9 34 35 34 35 35 13 16 16 14 17 17 11 18 18 12 19 19 36 37 38 37 38 38 20 39 39 21 40 40 22 41 41 23 42 42 22 43 43 23 44 44 20 45 45 21 46 46 108.4882 108.3421 97.7593 110.9846 110.1104 110.1815 111.7158 109.6232 109.1558 109.8515 108.6558 107.7462 112.7365 109.9139 109.591 109.1126 109.6983 105.5355 109.8387 110.3324 110.2035 110.1497 110.1616 106.097 109.2269 113.0617 107.5753 110.3008 109.5273 107.0498 111.4575 109.7925 107.6782 111.8966 107.9535 107.8882 111.1148 109.7515 110.4733 109.2586 109.694 106.4311 109.5474 107.6606 112.9809 109.5342 110.0125 107.0076 121.5326 119.7861 118.679 121.5891 119.6681 118.7427 119.1552 119.1892 121.5559 119.0787 119.2786 121.5335 108.955 115.1336 108.9207 108.3745 106.7534 108.3847 120.1132 120.1986 119.6881 120.0738 120.1836 119.7415 119.4428 120.1242 120.428 119.4257 120.1115 120.4578 120.4909 119.6913 119.8171 120.4785 119.7139 119.8063 119.7017 120.094 120.2037 119.7233 120.0783 120.1976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D137 D138 D139 D140 2 2 14 14 2 2 13 13 10 10 10 15 15 15 7 7 7 15 15 15 7 7 7 10 10 10 6 6 6 7 7 7 24 24 24 5 5 5 7 7 7 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 12 12 31 31 5 5 11 11 31 31 6 6 6 32 32 32 33 33 33 8 8 16 16 8 8 13 13 8 8 17 17 8 8 14 14 1 1 11 11 1 1 12 12 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 16 16 43 43 17 17 44 44 1 1 1 1 1 1 1 1 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 13 14 14 14 14 7 7 7 7 7 7 10 10 10 10 10 10 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 11 18 11 18 12 19 12 19 4 29 30 4 29 30 9 34 35 9 34 35 36 37 38 36 37 38 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 3 29 30 3 29 30 3 29 30 11 12 31 11 12 31 11 12 31 10 32 33 10 32 33 10 32 33 13 16 13 16 13 16 14 17 14 17 14 17 3 34 35 3 34 35 3 34 35 1 18 1 18 20 39 20 39 1 19 1 19 21 40 21 40 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 18 45 18 45 19 46 19 46 154.2895 -29.2845 41.9284 -141.6455 -154.4249 29.316 -41.946 141.7949 61.474 -61.7452 -179.7228 -176.2545 60.5263 -57.4513 -60.2855 -179.3249 62.7414 177.4843 58.4449 -59.4888 60.651 -61.3063 176.7495 -176.6042 61.4386 -60.5057 69.0224 -52.9427 -168.4933 -168.968 69.0669 -46.4837 -51.1662 -173.1313 71.3181 178.3279 56.7114 -60.1245 56.4497 -65.1668 177.9973 -61.1908 177.1927 60.3567 177.784 -57.3712 60.2029 -59.0984 65.7464 -176.6795 59.1065 -176.0487 -58.4746 73.0827 -162.3541 -45.1394 -164.5011 -39.9379 77.2767 -49.3414 75.2218 -167.5636 -55.8265 65.1263 -177.8173 65.8992 -173.148 -56.0916 -177.3992 -56.4464 60.61 84.7477 -95.8077 -38.6262 140.8184 -157.1955 22.2491 -85.7203 94.3438 38.5883 -141.3476 157.1964 -22.7395 57.2447 175.1209 -67.5224 -63.9976 53.8786 171.2353 179.6877 -62.4361 54.9206 -5.5995 178.0622 174.9499 -1.3884 -179.0375 0.8604 0.4229 -179.6792 5.6707 -178.1577 -174.3928 1.7787 179.0782 -0.5415 -0.8595 179.5207 -174.9476 5.8626 1.3895 -177.8003 174.6459 -6.1703 -1.5182 177.6656 0.5206 -179.7802 -179.3778 0.3213 -0.291 -179.8924 179.3304 -0.271 -0.4129 179.8598 178.7744 -0.953 0.3254 179.9971 -178.8555 0.8162 -0.5278 179.1993 179.7734 -0.4995 0.564 -179.1074 -179.835 0.4937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88961 LenC2= 15554 LenP2D= 48425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.84D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00256 0.00446 0.00465 0.00517 0.00742 0.00923 0.01313 0.01357 0.01493 0.01522 0.01729 0.01756 0.02070 0.02071 0.02093 0.02097 0.02101 0.02104 0.02109 0.02119 0.02122 0.02125 0.02142 0.02145 0.02148 0.02250 0.02901 0.03259 0.03757 0.04103 0.04393 0.04693 0.04780 0.04939 0.05085 0.05278 0.05468 0.05547 0.05851 0.06155 0.06266 0.06836 0.07098 0.07285 0.07952 0.08001 0.08223 0.08699 0.08908 0.09019 0.09158 0.09307 0.10489 0.12045 0.12202 0.13085 0.14183 0.15052 0.15508 0.15941 0.15981 0.15992 0.15998 0.15998 0.15999 0.16000 0.16002 0.16010 0.16052 0.16266 0.16588 0.17550 0.17968 0.20232 0.21999 0.22037 0.22446 0.22603 0.23009 0.23715 0.24230 0.24492 0.24728 0.26832 0.26902 0.27473 0.27866 0.28242 0.28562 0.29139 0.30060 0.30409 0.31118 0.31513 0.31535 0.32293 0.32437 0.32520 0.32553 0.32705 0.32794 0.32841 0.32951 0.32982 0.33146 0.33255 0.33438 0.33476 0.33874 0.34252 0.34274 0.34413 0.34844 0.34952 0.34981 0.35029 0.35051 0.35198 0.39277 0.39692 0.41620 0.41708 0.42354 0.44413 0.45335 0.45551 0.45869 0.45983 0.46377 0.46477 0.49177 RFO step: Lambda=-3.95550826D-07. 1 2 3 0.00197620 0.00000153 0.00000000 0.00000089 0.00000038 0.00000038 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 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 D1 D2 D3 D4 D5 D6 D7 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1.88052 1.93233 1.91407 1.92802 1.89641 1.91165 1.88036 1.93081 1.89156 1.94060 1.92320 1.90484 1.87199 2.11751 2.12901 2.03560 2.11949 2.12591 2.03740 2.08130 2.03933 2.16255 2.08002 2.04098 2.16217 1.91558 1.97796 1.91450 1.88395 1.88520 1.88412 2.11135 2.08024 2.09150 2.11006 2.07965 2.09339 2.06434 2.08586 2.13246 2.06390 2.08616 2.13266 2.10337 2.08786 2.09183 2.10329 2.08823 2.09152 2.08880 2.09469 2.09966 2.08914 2.09462 2.09939 2.64267 -0.49648 0.74329 -2.39586 -2.63845 0.50675 -0.73890 2.40629 1.03587 -1.09212 -3.14153 -3.02944 1.12575 -0.92366 -1.02993 -3.14019 1.08963 3.03694 0.92669 -1.12668 1.00177 -1.10578 3.07041 -3.06900 1.10664 -1.00036 1.18231 -0.93353 -2.95804 -2.96920 1.19815 -0.82637 -0.92552 -3.04136 1.21731 3.05971 0.95736 -1.08990 0.92797 -1.17439 3.06153 -1.10556 3.07528 1.02801 -3.13774 -0.98394 1.05287 -0.97157 1.18223 -3.06415 1.07638 -3.05300 -1.01620 1.10857 -3.01241 -0.96470 -3.04264 -0.88042 1.16728 -1.03627 1.12594 -3.10954 -0.94642 1.14607 -3.06713 1.14955 -3.04115 -0.97116 -3.09269 -1.00020 1.06979 1.36643 -1.82649 -0.79811 2.29216 -2.85086 0.23941 -1.37955 1.79262 0.80311 -2.30792 2.85975 -0.25127 0.98389 3.07525 -1.15666 -1.11914 0.97222 3.02349 3.11421 -1.07761 0.97366 -0.06462 3.07435 3.12568 -0.01854 -3.09726 0.02922 -0.00472 3.12177 0.05668 -3.08878 -3.11400 0.02372 3.11214 -0.01560 -0.00024 -3.12799 -3.11895 0.05654 0.02522 -3.08248 3.11085 -0.06290 -0.02695 3.08248 0.02049 -3.13808 -3.10590 0.01871 -0.01897 3.14097 3.10867 -0.01458 -0.00837 -3.14086 3.09838 -0.03411 0.00636 3.13990 -3.10216 0.03138 -0.01367 3.11880 -3.13825 -0.00578 0.01578 -3.11775 3.13899 0.00547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000026 0.007357 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.673695e-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 1 1 1 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 13 14 7 10 15 5 6 7 24 8 25 26 9 27 28 29 30 11 12 31 10 32 33 34 35 13 16 14 17 18 19 36 37 38 20 39 21 40 22 41 23 42 22 43 23 44 45 46 1.6728 1.9034 1.9038 1.4802 1.4813 1.4754 1.5475 1.55 1.5475 1.1087 1.5682 1.1092 1.1093 1.5451 1.1113 1.1074 1.1257 1.1072 1.5314 1.5318 1.1056 1.5408 1.107 1.1072 1.1063 1.1244 1.4126 1.4177 1.4117 1.4175 1.4026 1.4024 1.1049 1.1204 1.105 1.414 1.0968 1.414 1.0969 1.4142 1.0961 1.4143 1.0961 1.4144 1.0956 1.4146 1.0956 1.0951 1.0952 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 13 7 7 10 5 5 5 6 6 7 4 4 4 8 8 25 4 4 4 9 9 27 3 3 3 4 4 29 5 5 5 11 11 12 6 6 6 10 10 32 3 3 3 9 9 34 8 8 13 8 8 14 1 1 11 1 1 12 3 3 3 36 36 37 11 11 20 12 12 21 13 13 22 14 14 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 14 14 10 15 15 6 7 24 7 24 24 8 25 26 25 26 26 9 27 28 27 28 28 4 29 30 29 30 30 11 12 31 12 31 31 10 32 33 32 33 33 9 34 35 34 35 35 13 16 16 14 17 17 11 18 18 12 19 19 36 37 38 37 38 38 20 39 39 21 40 40 22 41 41 23 42 42 22 43 43 23 44 44 20 45 45 21 46 46 106.9787 106.9664 93.1157 111.7196 112.1342 112.3007 112.7977 109.4557 109.4299 109.4643 108.4181 107.11 114.8801 109.401 109.2019 107.6965 108.9876 106.3263 110.9698 108.8163 110.9552 109.4307 109.7032 106.8638 111.8694 111.3608 108.1659 108.7549 109.4667 107.0965 112.4221 110.6056 107.3911 110.3523 108.1257 107.757 110.7118 109.6721 110.4682 108.6623 109.5269 107.7304 110.6194 108.3699 111.2031 110.1908 109.1447 107.2531 121.3233 121.9918 116.6236 121.4431 121.8102 116.7248 119.2467 116.8281 123.925 119.17 116.9272 123.9026 109.7522 113.3362 109.6911 107.943 108.0083 107.9537 120.9655 119.198 119.8309 120.8943 119.1609 119.94 118.2671 119.5242 122.1789 118.2437 119.5398 122.1896 120.5226 119.6219 119.8482 120.5161 119.6442 119.8313 119.6759 120.0205 120.3014 119.6955 120.0173 120.2856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D136 D137 D138 D139 2 2 14 14 2 2 13 13 10 10 10 15 15 15 7 7 7 15 15 15 7 7 7 10 10 10 6 6 6 7 7 7 24 24 24 5 5 5 7 7 7 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 12 12 31 31 5 5 11 11 31 31 6 6 6 32 32 32 33 33 33 8 8 16 16 8 8 13 13 8 8 17 17 8 8 14 14 1 1 11 11 1 1 12 12 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 16 16 43 43 17 17 44 1 1 1 1 1 1 1 1 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 13 13 14 14 14 14 7 7 7 7 7 7 10 10 10 10 10 10 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 11 18 11 18 12 19 12 19 4 29 30 4 29 30 9 34 35 9 34 35 36 37 38 36 37 38 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 3 29 30 3 29 30 3 29 30 11 12 31 11 12 31 11 12 31 10 32 33 10 32 33 10 32 33 13 16 13 16 13 16 14 17 14 17 14 17 3 34 35 3 34 35 3 34 35 1 18 1 18 20 39 20 39 1 19 1 19 21 40 21 40 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 18 45 18 45 19 46 19 151.3969 -28.4483 42.602 -137.2432 -151.1494 29.028 -42.3436 137.8339 59.3697 -62.5675 -179.9905 -173.5458 64.517 -52.906 -59.0307 -179.9292 62.4231 173.9749 53.0764 -64.5713 57.3976 -63.3599 175.9126 -175.8305 63.412 -57.3155 67.8342 -53.4023 -169.3941 -170.0372 68.7264 -47.2654 -52.9418 -174.1783 69.8299 175.2922 54.83 -62.4717 53.1684 -67.2938 175.4045 -63.356 176.1818 58.8801 -179.777 -56.3564 60.3429 -55.673 67.7477 -175.553 61.6762 -174.9032 -58.2039 63.5087 -172.6364 -55.3012 -174.3288 -50.4739 66.8613 -59.3781 64.4768 -178.188 -54.2232 65.6761 -175.7268 65.8742 -174.2265 -55.6295 -177.1846 -57.2854 61.3117 78.218 -104.7257 -45.7775 131.2788 -163.4037 13.6525 -78.9641 102.7932 46.0726 -132.17 163.9259 -14.3167 56.3782 176.1889 -66.2833 -64.1242 55.6865 173.2143 178.4348 -61.7545 55.7733 -3.6936 176.1399 179.099 -1.0675 -177.4486 1.6895 -0.2615 178.8767 3.2282 -176.9624 -178.4438 1.3656 178.2964 -0.9099 -0.025 -179.2313 -178.7171 3.2258 1.4457 -176.6114 178.2659 -3.5764 -1.5474 176.6102 1.1647 -179.8156 -177.9681 1.0516 -1.0733 179.9794 178.1269 -0.8204 -0.4798 -179.9569 177.5228 -1.9544 0.3693 179.9067 -177.7367 1.8007 -0.7785 178.6971 -179.796 -0.3204 0.8938 -178.6423 179.8391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.28509999999983 AuxInfo=1/0/N:15,20,21,22,23,9,6,16,17,18,19,10,5,7,4,11,12,8,13,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.3,17.3,19.3,20.3,22.1,23.3/rA:46S3O1NCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s3s4;s5;s6;s3s9;s8;s8;s1s11;s1s12;s3;s11;s12;s13;s14;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488929 0.000000 6.817307 8.228573 0.000000 4.773774 6.237977 2.484722 0.000000 3.497132 4.983943 3.842364 1.540012 0.000000 5.915978 7.373681 2.928254 1.540590 2.549654 0.000000 5.509968 6.948323 1.500324 1.547246 2.523101 2.527113 0.000000 3.070987 4.425011 5.043183 2.569998 1.546646 3.154940 3.911710 0.000000 7.193931 8.637559 2.482189 2.515031 3.894770 1.532723 2.926715 4.540486 0.000000 7.669245 9.128207 1.500890 2.937973 4.358823 2.532093 2.473151 5.393237 1.537620 0.000000 2.746013 3.896971 5.410218 3.179349 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5.642955 5.730625 6.664393 4.753215 6.169984 7.273728 3.450995 5.777753 3.874311 6.215917 8.255551 2.175071 6.676839 3.438390 7.362739 1.095551 7.774302 2.177871 8.078198 4.516798 6.619309 5.956915 6.705213 5.084465 7.564872 6.746418 4.731540 5.424530 6.747709 7.750005 8.133271 8.250005 9.107745 8.618887 2.501153 6.712808 4.365267 7.836721 0.000000 5.777459 6.457400 9.253814 6.931587 5.586503 7.023849 7.944256 4.751575 8.544701 9.331161 5.785560 3.450376 6.220687 3.874357 10.334130 6.680939 2.175366 7.364458 3.438747 7.775567 1.095585 8.079209 2.177953 7.477005 5.132876 5.955427 6.647394 6.612476 7.647661 8.195817 4.723345 9.030031 8.829282 10.403222 9.150142 10.486225 10.286205 11.289260 6.717160 2.503373 7.836199 4.365609 8.558075 0.000000 5.007367 5.094900 7.933055 6.404563 6.295064 7.222874 7.411097 5.486853 7.820353 8.625613 3.956961 6.143601 3.415548 5.997884 8.978305 3.448184 7.273355 2.179245 6.954873 2.182388 8.107797 1.095132 7.967653 5.486134 7.343710 6.169702 8.139606 6.795872 8.323324 7.112978 5.927615 7.137891 8.608792 9.164744 9.475104 8.662679 9.844533 9.448609 4.349993 7.672087 2.546175 7.076302 2.512200 9.038635 0.000000 5.009103 5.103058 10.044575 7.765238 6.244307 8.316512 8.613592 5.486315 9.856212 10.468593 6.153207 3.955358 6.004727 3.415213 10.973399 7.278088 3.448278 6.957988 2.179302 8.109547 2.182486 7.969353 1.095169 8.164571 5.997146 6.169693 8.091706 8.036991 8.402353 8.538880 5.921577 10.227984 10.368446 11.558385 10.387212 10.872091 10.976075 12.001302 7.676737 4.351217 7.077001 2.546340 9.038957 2.511956 8.809143 0.000000 0.3359050 0.1526402 0.1338780 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= 275 275 275 276 276 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 17766 NPrTT= 88961 LenC2= 15485 LenP2D= 48090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.39D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 274 274 274 275 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1301.98431701868 -1301.76205563278 0.222261385895 -1302.21207385580 -0.450018223018 -1302.36241256381 -0.150338708008 -1302.51757442872 -0.155161864910 -1302.52971337848 -0.012138949754 -1302.53389522323 -0.004181844758 -1302.53416010720 -0.000264883965 -1302.53417765326 -0.000017546064 -1302.53402850403 0.000149149232 -1302.53403798295 -0.000009478917 -1302.53403367577 0.000004307177 -1302.53403928019 -0.000005604423 -1302.53403940056 -0.000000120368 -1302.53403940530 -0.000000004740 -1302.53403940540 -0.000000000097 -1302.53403940547 -0.000000000068 -1302.53403940542 0.000000000045 -1302.53403941 18 1.298092551381e+03 -7.205771089737e+03 2.526195647598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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. -1.45683791e+00 -1.01836669e+00 -1.09390103e+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 16 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 -0.119893141 -0.062550169 0.009613669 0.139592991 0.072902552 0.052596766 -0.003662027 -0.017453835 0.008140907 0.003015502 -0.000008593 0.006581518 -0.005278064 -0.002319372 0.006008552 0.000827704 0.003507135 -0.002146894 -0.004853499 0.017490011 -0.006118514 -0.000684870 -0.004209375 -0.011981242 -0.004726788 0.000097865 -0.006611383 -0.001470448 0.014981108 -0.000435361 -0.008074951 -0.008674614 -0.008264679 -0.009882962 0.000051066 -0.008350581 -0.016671293 0.016215764 -0.023573848 0.003452794 -0.023309048 -0.023550134 0.001790495 0.016783455 -0.006311115 -0.000686014 0.000749988 -0.002030480 0.000021815 -0.000532201 -0.001580758 0.009717443 0.007097830 0.010668890 0.011343535 0.003973780 0.010820671 -0.006648208 0.007477606 -0.006530588 0.001894172 -0.009962037 -0.005957072 0.001352026 0.006942708 -0.000187926 0.006844337 -0.002674127 0.000159294 -0.001117896 -0.007187544 0.002313819 -0.000996898 -0.000568818 -0.001881304 0.000758064 0.001295279 0.000831731 -0.000044329 -0.002611064 0.002465793 -0.000923340 0.000242765 -0.001900248 -0.000943697 -0.007129403 -0.000451137 -0.000875389 -0.001052223 -0.002120187 0.005064579 0.001680029 0.011456135 -0.000079811 -0.000592732 0.002192178 -0.001166413 -0.001875504 -0.000976455 0.002458968 -0.000976155 0.001383059 0.001892854 -0.005628419 0.003006684 0.001562611 0.000283471 0.002031964 0.001069394 -0.010911824 0.001073722 -0.002442679 -0.000412360 -0.001036607 -0.001805774 -0.003104978 -0.003857924 -0.004353162 -0.000157509 -0.004043459 0.001290086 -0.001415844 0.001176553 -0.000457693 0.001780919 0.001167778 -0.002153845 0.002553116 -0.002339920 0.000921421 -0.003402699 -0.002360972 0.000822036 0.004598416 0.000409690 0.004200364 -0.001984419 0.000499412 0.139592991 0.019367682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1302.57554909712 -1302.57555617652 -0.000007079401 -1302.57550885981 0.000047316709 -1302.57556040975 -0.000051549941 -1302.57556347317 -0.000003063423 -1302.57556347858 -0.000000005406 -1302.57556348072 -0.000000002140 -1302.57556348082 -0.000000000101 -1302.57556348080 0.000000000019 -1302.57556348 9 1.296755081526e+03 -7.143657570270e+03 2.496089013272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.189955 -18.725309 -13.986104 -9.940636 -9.940507 -9.935911 -9.935501 -9.932946 -9.920518 -9.920111 -9.919407 -9.919267 -9.919077 -9.918894 -9.918792 -9.918504 -9.916197 -9.915956 -9.908620 -9.907159 -9.902574 -9.896481 -9.893300 -7.786868 -5.807464 -5.805613 -5.799381 -0.878524 -0.839928 -0.809301 -0.790671 -0.751625 -0.726443 -0.712355 -0.692036 -0.691251 -0.685632 -0.656617 -0.631729 -0.622861 -0.593165 -0.559691 -0.559372 -0.554139 -0.549982 -0.533669 -0.508586 -0.494845 -0.479056 -0.460689 -0.437116 -0.432681 -0.419057 -0.417758 -0.415150 -0.407322 -0.401471 -0.396302 -0.394411 -0.390887 -0.382359 -0.379278 -0.372029 -0.365622 -0.352932 -0.348514 -0.345638 -0.339327 -0.334605 -0.333488 -0.325424 -0.319411 -0.318145 -0.310740 -0.306965 -0.302399 -0.295492 -0.282031 -0.275015 -0.269500 -0.239672 -0.237966 -0.233544 -0.231687 -0.204340 -0.180280 -0.161072 -0.061897 -0.056308 -0.049518 -0.044023 -0.013153 -0.009269 0.005774 0.066478 0.073825 0.078217 0.082135 0.088593 0.095316 0.100637 0.108788 0.112572 0.117209 0.117847 0.122980 0.126644 0.129369 0.131857 0.135650 0.142104 0.144055 0.151322 0.153820 0.159862 0.162781 0.170984 0.173941 0.179869 0.184419 0.186476 0.190916 0.192719 0.200182 0.206853 0.212269 0.215066 0.225720 0.228170 0.234487 0.237119 0.244483 0.249733 0.250498 0.257018 0.265356 0.267230 0.268743 0.277559 0.281057 0.285042 0.292663 0.298341 0.306382 0.314027 0.320428 0.328346 0.329260 0.332046 0.337433 0.342781 0.349089 0.350223 0.355517 0.356594 0.360660 0.363401 0.366182 0.371717 0.377628 0.383884 0.389320 0.391719 0.395353 0.398043 0.411482 0.414536 0.417724 0.424293 0.430098 0.434465 0.447456 0.457336 0.461139 0.466070 0.476773 0.482807 0.491745 0.494909 0.500239 0.506606 0.511201 0.521287 0.529153 0.540063 0.552281 0.566226 0.569778 0.576945 0.585960 0.597970 0.606627 0.608847 0.614454 0.629538 0.659876 0.672480 0.676228 0.687321 0.703965 0.712143 0.717911 0.726884 0.743739 0.756225 0.787531 0.796912 0.812743 0.822979 0.841518 0.858215 0.865140 0.887988 0.898183 0.908583 0.919606 0.924967 0.927963 0.949275 0.954473 0.960096 0.967625 0.980456 0.994802 1.011870 1.018283 1.027903 1.043252 1.047917 1.064069 1.103131 1.110173 1.125330 1.131716 1.132374 1.147087 1.153529 1.169926 1.181711 1.190139 1.203156 1.208713 1.212368 1.217568 1.232617 1.252705 1.286913 1.299885 1.320537 1.336012 1.405407 1.461010 1.466657 1.481168 1.503478 1.535579 1.578455 5.092559 5.173469 5.185223 7.579645 22.287072 22.379626 22.487722 22.521886 22.553061 22.563791 22.575911 22.577596 22.587185 22.627461 22.649380 22.673978 22.675804 22.678541 22.684694 22.688420 22.712408 22.724595 22.780832 22.789248 31.547428 41.453914 191.853573 121.096318 29.121060 22.049291 15.952108 15.952133 15.954308 15.954541 15.956069 15.954603 15.954623 15.955509 15.954600 15.954455 15.955600 15.956172 15.956209 15.957595 15.958556 15.957462 15.956771 15.957605 15.957648 15.957484 18.398946 17.461754 17.465795 17.474723 2.516314 1.698396 1.582013 1.503368 1.422022 1.536141 1.855749 1.481934 1.587650 1.673448 1.705417 1.947013 1.480138 1.517556 1.497679 1.467065 1.470742 1.522195 1.516485 1.590662 1.133717 1.102510 1.167168 1.081371 1.227619 1.324984 1.391087 1.271957 1.339787 1.216547 1.115994 1.129696 1.319108 1.269632 1.461732 1.295702 1.281979 1.321862 1.657437 1.231163 1.126285 1.089961 1.275069 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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 S 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 0.600824 -0.608125 -0.051231 0.044651 -0.474692 -0.466723 -0.470268 -0.463347 -0.403869 -0.372189 0.599269 0.602968 -0.377262 -0.353147 -0.622083 -0.427327 -0.445696 -0.248515 -0.254337 -0.230279 -0.227995 -0.239871 -0.239542 0.250205 0.223556 0.213824 0.197454 0.204853 0.172024 0.221882 0.228746 0.210585 0.194069 0.213048 0.169609 0.225592 0.186016 0.223110 0.238433 0.242455 0.289067 0.288492 0.230428 0.230238 0.237598 0.237501 0.00000 -1.31945313e+00 -9.88116463e-01 -1.43614047e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3537 -2.5115 -3.6503 5.5570 -149.0157 -134.9382 -145.9728 -7.6331 -8.3148 -3.6436 -5.7068 8.3707 -2.6639 -7.6331 -8.3148 -3.6436 -21.1814 49.4018 -71.2515 24.3996 -76.9410 -39.6002 -35.0662 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-0.000108055 0.000054623 -0.000110098 -0.000079020 -0.000009756 0.000011950 -0.000043005 0.000011069 -0.000022413 -0.000023370 0.000012754 -0.000059387 0.000024374 -0.000044785 0.000038939 0.000016777 -0.000005926 0.000006701 0.000009114 -0.000002193 0.000029636 -0.000006575 0.000011082 0.000001145 -0.000039318 -0.000006320 -0.000008945 0.000006422 -0.000015509 -0.000021855 0.000007516 -0.000002887 -0.000076795 0.000002096 0.000008923 -0.000014194 -0.000014136 0.000002966 0.000003528 -0.000023689 0.000007939 -0.000017463 0.000027619 0.000014953 -0.000004108 0.000017911 0.000016703 -0.000016311 -0.000004350 0.000013495 -0.000057796 0.000013142 -0.000002097 -0.000027751 -0.000016988 -0.000008232 -0.000072049 0.000025130 0.000022681 -0.000025836 0.000004086 0.000005638 -0.000028447 -0.000013664 -0.000015820 0.000014398 -0.000009238 0.000009120 -0.000021733 0.000006475 -0.000012377 0.000020702 0.000005726 -0.000012563 -0.000010506 0.000013597 -0.000013070 -0.000004266 0.000015911 0.000007603 0.000000544 -0.000003921 0.000007152 0.000008316 -0.000006446 302.28509999999983 AuxInfo=1/0/N:15,20,21,22,23,9,6,16,17,18,19,10,5,7,4,11,12,8,13,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.3,17.3,19.3,20.3,22.1,23.3/rA:46S3O1NCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s3s4;s5;s6;s3s9;s8;s8;s1s11;s1s12;s3;s11;s12;s13;s14;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000202203 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H23NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.28509999999983 0 1 AuxInfo=1/0/N:15,20,21,22,23,9,6,16,17,18,19,10,5,7,4,11,12,8,13,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.3,17.3,19.3,20.3,22.1,23.3/rA:46S3O1NCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s3s4;s5;s6;s3s9;s8;s8;s1s11;s1s12;s3;s11;s12;s13;s14;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18101.inp" -scrdir="/scratch/" chk=000202203-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 000202203 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 32 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 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 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 (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| 0.000269 0.000078 0.078428 0.025460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.083264e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2048.2378789140 284 656 284 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.28509999999983 AuxInfo=1/0/N:15,20,21,22,23,9,6,16,17,18,19,10,5,7,4,11,12,8,13,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.3,17.3,19.3,20.3,22.1,23.3/rA:46S3O1NCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s3s4;s5;s6;s3s9;s8;s8;s1s11;s1s12;s3;s11;s12;s13;s14;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.672777 0.000000 6.571500 8.132532 0.000000 4.628660 6.264785 2.508479 0.000000 3.469971 5.136424 3.854872 1.547534 0.000000 5.885667 7.513588 2.932357 1.549952 2.579929 0.000000 5.290717 6.897801 1.480249 1.547513 2.526854 2.528961 0.000000 3.159851 4.654076 5.124356 2.626012 1.568151 3.227340 3.956665 0.000000 7.113700 8.717175 2.485174 2.550289 3.940008 1.545144 2.922946 4.655978 0.000000 7.491127 9.109169 1.481322 2.954279 4.366740 2.538837 2.451193 5.469332 1.540839 0.000000 2.871510 4.127959 5.463636 3.171869 2.576106 3.960178 4.486628 1.531417 5.113018 5.971416 0.000000 2.870073 4.125616 6.388168 3.953224 2.548804 4.538845 5.072459 1.531833 6.042091 6.769712 2.514658 0.000000 1.903355 2.877574 6.132696 4.066763 3.323445 5.144016 5.094728 2.567111 6.238347 6.895602 1.412633 2.988863 0.000000 1.903840 2.877751 7.043831 4.758166 3.298684 5.643328 5.664001 2.568156 7.090880 7.660847 2.992910 1.411675 2.764287 0.000000 7.400782 8.890706 1.475377 3.828357 4.976707 4.339639 2.452261 6.373093 3.812403 2.455547 6.709277 7.518737 7.198390 8.026567 0.000000 4.176277 5.240966 5.699554 3.640176 3.568125 4.073787 5.040559 2.579878 4.943283 6.019428 1.417742 3.703100 2.408423 4.321917 7.038813 0.000000 4.175804 5.242821 7.252743 4.844076 3.521729 5.059808 5.969089 2.577777 6.595238 7.408584 3.706761 1.417504 4.322448 2.408717 8.405446 4.659461 0.000000 2.828402 3.123239 6.938855 5.122657 4.622371 6.182254 6.083140 3.879914 7.088964 7.757897 2.484862 4.312304 1.402623 3.955189 7.951629 2.832761 5.576300 0.000000 2.830133 3.128579 8.340009 6.092585 4.586218 6.914833 6.920360 3.880605 8.398816 8.946395 4.320076 2.483580 3.959861 1.402423 9.256776 5.579040 2.833368 4.954253 0.000000 4.681554 5.398197 6.527885 4.764557 4.789979 5.294545 6.015220 3.878787 5.942092 6.956580 2.464190 4.841919 2.778772 5.180587 7.779925 1.413983 5.851512 2.445644 6.346515 0.000000 4.681935 5.403043 8.511696 6.152344 4.737006 6.433258 7.164315 3.877213 7.974443 8.720880 4.849092 2.463139 5.184591 2.778782 9.582052 5.854520 1.414012 6.347072 2.446173 6.923209 0.000000 4.154463 4.509707 7.111096 5.411126 5.228577 6.238336 6.488179 4.392044 6.949757 7.777063 2.861886 5.091788 2.417900 5.036595 8.217135 2.455860 6.241890 1.414234 6.085108 1.414382 7.138556 0.000000 4.155596 4.515985 9.003445 6.690923 5.180054 7.250571 7.588287 4.391399 8.786615 9.420963 5.100174 2.860260 5.041900 2.417493 9.975108 6.245395 2.456035 6.086383 1.414302 7.138886 1.414646 7.071935 0.000000 4.525178 6.054715 2.740394 1.108738 2.183049 2.171995 2.152600 2.821466 2.800954 3.329978 2.786970 4.272692 3.608649 4.953625 4.066225 2.988092 5.317836 4.436680 6.346365 3.910670 6.635117 4.554877 7.078621 0.000000 4.099563 5.732158 4.187463 2.183009 1.109187 2.772503 2.833326 2.178726 4.189192 4.512626 3.506442 2.686844 4.256527 3.538934 5.202093 4.497995 3.277448 5.611638 4.627844 5.791208 4.406384 6.265003 4.983610 3.095914 0.000000 2.773517 4.430596 4.064501 2.180538 1.109334 3.520913 2.654493 2.195843 4.716444 4.892295 2.812083 2.819941 3.065281 3.071461 4.959157 3.986967 3.988092 4.317937 4.320878 5.008312 5.007836 5.152295 5.152874 2.576690 1.775585 0.000000 6.228579 7.882052 3.362677 2.179087 2.775457 1.111291 2.815402 3.545148 2.182860 2.826884 4.602842 4.587082 5.759793 5.743873 4.589914 4.911518 4.871620 6.925139 6.896504 6.215341 6.165941 7.115263 7.072167 3.085923 2.505012 3.737661 0.000000 5.883239 7.435244 3.930909 2.203697 2.867259 1.107365 3.502290 2.931700 2.183454 3.497725 3.575331 4.252031 4.910104 5.469985 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4.820704 1.106972 2.165909 4.939797 6.308698 6.015648 7.286273 4.084006 4.526269 6.992340 6.674323 8.646900 5.322696 8.396696 6.358795 9.139325 2.635544 4.780082 4.981328 3.096947 2.499615 4.049452 4.151204 4.474682 0.000000 8.018830 9.624692 3.438152 3.514250 4.759353 2.193119 3.919599 5.334254 1.107179 2.177264 5.884032 6.652008 7.105647 7.812964 4.622719 5.609231 7.010985 7.967406 9.072478 6.628836 8.377775 7.747543 9.319265 3.823430 4.855585 5.635085 2.499211 2.537840 4.168887 4.963271 4.752656 1.788219 0.000000 8.434205 10.018977 2.109787 3.952083 5.419533 3.501203 3.396305 6.470277 2.185143 1.106319 6.843305 7.818761 7.746162 8.699263 2.637234 6.744032 8.471469 8.493962 10.005689 7.553138 9.799942 8.396559 10.504672 4.140520 5.614415 5.903394 3.841915 4.341075 3.755904 4.205118 6.280218 2.476810 2.529473 0.000000 7.839097 9.492692 2.159509 3.382651 4.558090 2.830985 2.754691 5.750815 2.185158 1.124423 6.498718 6.895206 7.444973 7.824241 2.779453 6.694838 7.378937 8.436148 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10.551790 8.758708 10.986381 4.721015 6.173737 5.951379 5.256853 5.919867 3.792558 3.631240 7.385886 4.211047 4.763114 2.390787 3.125957 1.787885 1.799809 0.000000 5.045703 6.216143 5.571803 3.565237 3.718992 3.563393 5.049083 2.785339 4.355203 5.618930 2.174896 4.016738 3.408212 4.915581 6.996641 1.096823 4.727533 3.929314 6.159704 2.178377 6.015051 3.446475 6.632780 3.039696 4.508368 4.392663 4.402263 2.751999 5.732837 5.422483 2.404929 3.960437 4.856653 6.309301 6.264908 7.206114 7.639981 7.508793 0.000000 5.043738 6.216934 7.112185 4.756474 3.671926 4.629949 5.949974 2.780810 6.123022 7.048888 4.017753 2.174305 4.914375 3.407931 8.333233 4.726346 1.096856 6.156259 3.930025 6.011583 2.179604 6.628973 3.447504 5.296495 3.324753 4.390172 4.355019 4.127949 5.790625 6.393770 2.393007 6.581132 6.385687 8.083768 6.969290 8.610666 8.395995 9.196377 4.537201 0.000000 2.899958 2.631634 7.663259 5.963271 5.369627 7.131348 6.771247 4.729178 8.042201 8.599145 3.460498 4.936638 2.164274 4.281921 8.550673 3.927523 6.201581 1.096114 5.070145 3.453885 6.795768 2.202872 6.312208 5.314044 6.314092 4.883864 7.832082 6.917077 7.494628 6.236504 5.558824 7.641569 8.959935 9.331714 9.260601 8.070950 9.241520 9.254862 5.023769 6.903848 0.000000 2.903028 2.640075 8.949983 6.813748 5.338838 7.774438 7.531215 4.730691 9.216306 9.683466 4.945817 3.459348 4.288759 2.164242 9.774222 6.206037 3.928183 5.072745 1.096088 6.797403 3.454456 6.313369 2.203024 6.986477 5.459559 4.886596 7.806817 7.630226 7.547147 7.174506 5.556913 9.411867 9.954371 10.724164 9.797713 9.457448 9.935029 10.792460 6.908675 5.024572 4.948903 0.000000 5.777067 6.451925 6.984288 5.416040 5.642954 5.730624 6.664393 4.753215 6.169984 7.273728 3.450995 5.777753 3.874311 6.215917 8.255550 2.175071 6.676839 3.438389 7.362740 1.095551 7.774302 2.177871 8.078199 4.516798 6.619309 5.956915 6.705213 5.084464 7.564872 6.746418 4.731540 5.424529 6.747709 7.750005 8.133270 8.250004 9.107745 8.618887 2.501153 6.712808 4.365267 7.836722 0.000000 5.777460 6.457401 9.253814 6.931587 5.586503 7.023849 7.944256 4.751575 8.544702 9.331161 5.785560 3.450376 6.220688 3.874358 10.334130 6.680939 2.175366 7.364458 3.438747 7.775568 1.095585 8.079209 2.177954 7.477006 5.132876 5.955428 6.647395 6.612476 7.647661 8.195818 4.723346 9.030031 8.829281 10.403222 9.150142 10.486226 10.286206 11.289261 6.717161 2.503373 7.836200 4.365610 8.558076 0.000000 5.007368 5.094900 7.933055 6.404563 6.295064 7.222874 7.411098 5.486854 7.820354 8.625613 3.956961 6.143601 3.415548 5.997884 8.978306 3.448184 7.273356 2.179245 6.954873 2.182388 8.107797 1.095132 7.967653 5.486134 7.343711 6.169703 8.139606 6.795872 8.323324 7.112979 5.927615 7.137891 8.608793 9.164745 9.475105 8.662679 9.844533 9.448610 4.349993 7.672088 2.546175 7.076302 2.512200 9.038636 0.000000 5.009103 5.103059 10.044575 7.765238 6.244307 8.316512 8.613592 5.486315 9.856212 10.468593 6.153207 3.955358 6.004728 3.415213 10.973399 7.278088 3.448278 6.957989 2.179302 8.109548 2.182486 7.969353 1.095169 8.164571 5.997146 6.169693 8.091706 8.036991 8.402353 8.538880 5.921577 10.227984 10.368446 11.558385 10.387212 10.872091 10.976075 12.001302 7.676737 4.351217 7.077002 2.546340 9.038958 2.511955 8.809143 0.000000 C20H23NOS 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 0 302.28509999999983 AuxInfo=1/0/N:15,20,21,22,23,9,6,16,17,18,19,10,5,7,4,11,12,8,13,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.3,17.3,19.3,20.3,22.1,23.3/rA:46S3O1NCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s3s4;s5;s6;s3s9;s8;s8;s1s11;s1s12;s3;s11;s12;s13;s14;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3359050 0.1526402 0.1338780 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= 17766 NPrTT= 88961 LenC2= 15485 LenP2D= 48090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.39D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 274 274 275 276 276 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1302.00636147515 -1301.08316368162 0.923197793532 -1302.03048739321 -0.947323711589 -1302.14862547862 -0.118138085411 -1302.51242260063 -0.363797122013 -1302.56555333321 -0.053130732579 -1302.57318461188 -0.007631278672 -1302.57532779148 -0.002143179593 -1302.57547166506 -0.000143873579 -1302.57548723332 -0.000015568259 -1302.57558027304 -0.000093039723 -1302.57558470677 -0.000004433734 -1302.57557777327 0.000006933498 -1302.57558718526 -0.000009411983 -1302.57558756575 -0.000000380489 -1302.57558756981 -0.000000004060 -1302.57558757031 -0.000000000502 -1302.57558757035 -0.000000000040 -1302.57558757038 -0.000000000034 -1302.57558757 19 1.296754948814e+03 -7.143657366573e+03 2.496088951275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652436 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= 770000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.26D+02 7.85D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.62D+02 3.98D+00. 138 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 7.25D-01 1.48D-01. 138 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 5.27D-04 4.07D-03. 80 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 8.44D-08 2.11D-05. 8 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.18D-11 2.49D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 5.01D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 643 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.626 -18.535 252.698 32.117 9.872 204.617 422.681 -13.311 470.241 116.008 45.946 417.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8604.600S Wed Nov 8 01:49:14 2017 -88.18996 -18.72531 -13.98611 -9.94064 -9.94050 -9.93591 -9.93551 -9.93295 -9.92052 -9.92011 -9.91941 -9.91927 -9.91907 -9.91889 -9.91879 -9.91850 -9.91620 -9.91596 -9.90862 -9.90716 -9.90257 -9.89648 -9.89330 -7.78687 -5.80747 -5.80562 -5.79938 -0.87853 -0.83993 -0.80930 -0.79067 -0.75163 -0.72644 -0.71236 -0.69204 -0.69125 -0.68563 -0.65662 -0.63173 -0.62286 -0.59317 -0.55969 -0.55937 -0.55414 -0.54998 -0.53367 -0.50859 -0.49484 -0.47906 -0.46069 -0.43712 -0.43268 -0.41906 -0.41776 -0.41515 -0.40732 -0.40147 -0.39630 -0.39441 -0.39089 -0.38236 -0.37928 -0.37203 -0.36562 -0.35293 -0.34851 -0.34564 -0.33933 -0.33460 -0.33349 -0.32542 -0.31941 -0.31815 -0.31074 -0.30697 -0.30240 -0.29549 -0.28203 -0.27502 -0.26950 -0.23967 -0.23796 -0.23354 -0.23169 -0.20434 -0.18028 -0.16107 -0.06190 -0.05631 -0.04952 -0.04402 -0.01316 -0.00927 0.00577 0.06647 0.07382 0.07821 0.08214 0.08859 0.09532 0.10064 0.10879 0.11257 0.11721 0.11785 0.12298 0.12664 0.12937 0.13185 0.13565 0.14210 0.14406 0.15132 0.15382 0.15986 0.16278 0.17099 0.17394 0.17987 0.18442 0.18648 0.19092 0.19272 0.20017 0.20685 0.21227 0.21506 0.22572 0.22817 0.23450 0.23711 0.24449 0.24973 0.25049 0.25701 0.26536 0.26722 0.26873 0.27757 0.28107 0.28505 0.29266 0.29835 0.30639 0.31403 0.32044 0.32835 0.32927 0.33205 0.33742 0.34278 0.34908 0.35023 0.35552 0.35660 0.36068 0.36341 0.36618 0.37173 0.37764 0.38388 0.38932 0.39173 0.39536 0.39805 0.41149 0.41454 0.41772 0.42430 0.43011 0.43448 0.44746 0.45736 0.46114 0.46606 0.47678 0.48282 0.49176 0.49492 0.50027 0.50661 0.51121 0.52130 0.52913 0.54005 0.55229 0.56622 0.56980 0.57694 0.58596 0.59796 0.60664 0.60886 0.61446 0.62955 0.65988 0.67247 0.67624 0.68732 0.70399 0.71215 0.71792 0.72687 0.74372 0.75624 0.78754 0.79689 0.81271 0.82297 0.84151 0.85822 0.86514 0.88798 0.89818 0.90858 0.91960 0.92495 0.92796 0.94927 0.95448 0.96010 0.96763 0.98045 0.99480 1.01188 1.01827 1.02791 1.04325 1.04792 1.06407 1.10315 1.11017 1.12531 1.13171 1.13237 1.14707 1.15353 1.16992 1.18175 1.19013 1.20316 1.20870 1.21237 1.21756 1.23263 1.25271 1.28691 1.29990 1.32054 1.33600 1.40541 1.46101 1.46668 1.48117 1.50350 1.53558 1.57846 5.09257 5.17347 5.18523 7.57964 22.28707 22.37963 22.48772 22.52189 22.55306 22.56379 22.57591 22.57759 22.58718 22.62746 22.64938 22.67398 22.67580 22.67854 22.68469 22.68842 22.71241 22.72459 22.78083 22.78925 31.54742 41.45391 191.85357 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 S 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 0.600728 -0.608114 -0.051254 0.044469 -0.474405 -0.466696 -0.470279 -0.463376 -0.403743 -0.372278 0.599112 0.602968 -0.377235 -0.353074 -0.622050 -0.427270 -0.445708 -0.248496 -0.254390 -0.230246 -0.227987 -0.239879 -0.239544 0.250284 0.223513 0.213752 0.197438 0.204857 0.172035 0.221898 0.228744 0.210560 0.194041 0.213063 0.169631 0.225582 0.186012 0.223104 0.238452 0.242489 0.289049 0.288484 0.230408 0.230246 0.237606 0.237500 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 S O N C C C C C C C C C C C C C C C C C C C C 0.600728 -0.608114 -0.051254 0.294753 -0.037140 -0.064401 -0.076347 -0.234632 0.000858 0.010416 0.599112 0.602968 -0.377235 -0.353074 0.012649 -0.188819 -0.203219 0.040553 0.034094 0.000162 0.002259 -0.002274 -0.002044 0.00000 -1.42536172e+00 -9.61324621e-01 -1.35054485e+00 2.54625736e+02 -1.85353653e+01 2.52697575e+02 3.21173768e+01 9.87168092e+00 2.04616550e+02 -6.8546 0.0008 0.0010 0.0011 8.5140 10.9568 20.9269 29.3752 43.5745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4198 28.9868 43.5524 58.9172 102.9991 116.7619 123.9774 131.4273 144.4235 166.1738 187.9365 188.9275 217.8654 230.5085 255.9397 279.7305 317.5816 328.8758 342.4309 351.7488 358.5504 379.7009 401.9658 416.6666 424.6473 436.9587 451.2529 476.1527 512.9077 515.5648 546.9049 580.2425 604.4803 633.5158 644.4236 663.3863 731.0082 746.8855 758.7100 764.7554 770.0226 785.4493 801.1951 828.9390 852.0432 855.8639 879.5027 883.0306 897.8238 914.1172 952.2987 954.0606 961.1899 974.3792 991.6737 992.4305 1000.0220 1006.7172 1018.9594 1027.5800 1031.4453 1035.4776 1064.8440 1088.0679 1094.2419 1108.7498 1112.7385 1127.8996 1131.1740 1143.9004 1159.7702 1170.1953 1170.7304 1173.1432 1194.9190 1200.0091 1211.5272 1227.1784 1244.1694 1259.6575 1274.1132 1280.7398 1289.2669 1303.1265 1312.4035 1324.8561 1340.0218 1344.3385 1355.5667 1362.4091 1374.9623 1381.7986 1388.7624 1429.3955 1429.6672 1432.5011 1450.1661 1457.3170 1457.8923 1459.2242 1461.1586 1465.5390 1466.6653 1478.0782 1481.8220 1573.7766 1580.4439 1600.5766 1612.0744 2795.2462 2813.5876 2855.5185 2952.6526 2964.4795 2985.5050 2988.6563 3006.6007 3010.7220 3017.1730 3020.6514 3026.0781 3029.8879 3050.6699 3075.8016 3119.3495 3120.0060 3133.9539 3134.2431 3144.9244 3145.2482 3164.8073 3165.1534 3.4574 4.5443 5.4824 4.4687 3.2710 4.1847 4.1573 5.1554 2.4388 5.8817 5.3611 4.8662 2.4101 1.2428 2.9720 2.1385 5.6563 4.1323 3.3788 3.2363 5.4500 3.3609 2.2740 5.0481 3.9080 3.3257 3.6243 3.1287 4.2181 3.8837 2.5218 3.0149 4.3431 5.0641 6.4939 5.7814 3.9607 3.0596 2.6921 1.2562 1.4989 2.6095 15.9075 2.7712 2.4075 1.8163 1.4327 1.4617 1.8622 2.3326 1.5404 1.3907 1.9920 1.5156 1.4631 1.3634 4.2256 3.6131 6.4107 1.8912 2.0702 2.1560 2.0828 2.2534 1.6752 1.6463 1.8723 1.9197 1.6516 1.3977 1.6350 1.0995 1.2792 1.3058 2.3310 2.3600 1.3928 1.5239 1.4618 1.3872 1.3328 1.5959 1.3972 1.2703 1.3367 1.4477 1.4653 1.4062 1.4135 1.5004 1.4321 7.6111 5.0590 1.7381 1.4020 2.1521 2.2244 1.0872 1.1851 1.8636 1.1208 1.1190 1.0908 1.1030 1.0547 5.8742 6.3890 7.0960 7.3394 1.0706 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