Gaussian 09 GINC-KIMIK2027 CBGUSER 000205937 EM64L-G09RevD.01 15-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 338.3171999999998 0 1 AuxInfo=1/0/N:16,25,26,14,15,21,22,23,24,9,10,19,20,17,18,5,11,6,7,13,12,4,8,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.3,25.1/rA:49SO1NCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s2s3;s7;s7;s1;s8;s11;s9;s10;s14s15;s12;s12;s13;s13;s19;s20;s17;s18;s21s22;s23s24;s4;s5;s5;s6;s6;s3;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5423.inp" -scrdir="/scratch/" chk=000205937.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 000205937 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 32 16 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 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 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 6 11 8 4 8 32 5 6 27 7 28 29 30 31 9 10 12 14 33 15 34 13 35 36 17 18 19 20 16 37 16 38 39 23 40 24 41 21 42 22 43 25 44 25 45 26 46 26 47 48 49 1.8125 1.8221 1.2209 1.4833 1.3958 1.0199 1.5456 1.5334 1.1325 1.5041 1.1116 1.1094 1.1094 1.1071 1.4038 1.4034 1.4997 1.3968 1.0882 1.3977 1.088 1.4927 1.1109 1.1061 1.4007 1.4007 1.4035 1.4053 1.399 1.0892 1.3979 1.0886 1.0876 1.3977 1.0909 1.398 1.0922 1.3978 1.0894 1.3964 1.0892 1.3975 1.0906 1.3994 1.0891 1.3991 1.089 1.399 1.0888 1.0877 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 8 3 3 3 5 5 6 4 4 4 7 7 28 1 1 1 4 4 30 5 5 9 2 2 3 7 7 14 7 7 15 1 1 1 13 13 35 8 8 17 11 11 19 9 9 16 10 10 16 14 14 15 12 12 23 12 12 24 13 13 21 13 13 22 19 19 25 20 20 25 17 17 26 18 18 26 21 21 22 23 23 24 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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 11 8 32 32 5 6 27 6 27 27 7 28 29 28 29 29 4 30 31 30 31 31 9 10 10 3 12 12 14 33 33 15 34 34 13 35 36 35 36 36 17 18 18 19 20 20 16 37 37 16 38 38 15 39 39 23 40 40 24 41 41 21 42 42 22 43 43 25 44 44 25 45 45 26 46 46 26 47 47 22 48 48 24 49 49 105.4673 120.7434 116.9251 121.6836 110.1376 110.228 107.6583 112.0662 108.8054 107.8064 111.5877 110.5144 109.2965 110.4658 110.047 104.7041 112.4208 106.3592 111.0524 110.4149 110.2971 106.0343 120.3447 120.0844 119.5699 121.2297 124.0771 114.6685 120.0695 120.124 119.8044 120.0955 120.0894 119.8144 108.2691 107.1466 111.2341 111.2998 112.6781 106.0888 119.1918 120.2411 120.5387 120.2646 120.2648 119.4694 120.2684 119.7982 119.9331 120.2376 119.825 119.9373 119.759 120.0692 120.1718 119.5946 119.9233 120.4771 119.5527 120.2059 120.2376 120.1885 120.3041 119.5075 120.0583 120.1329 119.808 120.2092 119.5827 120.2076 120.3171 119.7861 119.8967 120.0548 119.8958 120.0473 120.0876 119.8603 120.0514 119.7533 120.172 120.0745 120.1627 119.9001 119.9354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 6 8 8 8 32 32 32 4 4 32 32 3 3 3 6 6 6 27 27 27 3 3 3 5 5 5 27 27 27 4 4 28 28 29 29 5 5 10 10 5 5 9 9 2 2 3 3 7 7 33 33 7 7 34 34 1 1 35 35 36 36 8 8 18 18 8 8 17 17 11 11 20 20 11 11 19 19 9 9 37 37 10 10 38 38 12 12 40 40 12 12 41 41 13 13 42 42 13 13 43 43 19 19 44 44 20 20 45 45 17 17 46 46 18 18 47 47 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 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 24 24 24 24 6 6 6 11 11 11 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 4 30 31 13 35 36 5 6 27 5 6 27 2 12 2 12 7 28 29 7 28 29 7 28 29 1 30 31 1 30 31 1 30 31 9 10 9 10 9 10 14 33 14 33 15 34 15 34 17 18 17 18 16 37 16 37 16 38 16 38 19 20 19 20 19 20 23 40 23 40 24 41 24 41 21 42 21 42 22 43 22 43 15 39 15 39 14 39 14 39 26 46 26 46 26 47 26 47 25 44 25 44 25 45 25 45 22 48 22 48 21 48 21 48 24 49 24 49 23 49 23 49 -96.264 142.7803 27.8545 112.5995 -127.2564 -11.7239 -123.8234 112.0129 -5.3304 47.1031 -77.0606 165.5962 -10.6993 171.0374 178.8114 0.5481 57.1074 -66.2278 179.0542 -179.7979 56.8669 -57.8512 -60.6792 175.9856 61.2676 64.1738 -177.2273 -60.3621 -58.8698 59.7291 176.5943 -178.5748 -59.9759 56.8893 72.5652 -107.0624 -164.0721 16.3004 -48.9477 131.4248 -179.597 -0.1178 0.0324 179.5116 179.7373 -0.5728 0.1069 179.7968 -55.6781 122.3969 122.529 -59.396 -0.1201 179.6725 -179.601 0.1916 -0.1594 179.693 -179.8501 0.0023 -117.2847 63.1221 125.2031 -54.39 6.1721 -173.4211 179.1859 -0.008 1.1167 -178.0772 -178.8682 0.4259 -0.8194 178.4747 179.627 -0.4148 -0.7766 179.1816 -179.7873 -0.115 0.6163 -179.7114 0.0681 -179.9804 -179.7242 0.2273 0.0718 -179.8797 -179.7805 0.2681 -0.6144 179.9237 178.575 -0.8869 0.0198 179.7153 -179.2741 0.4214 0.4398 -179.314 -179.5188 0.7274 -0.1191 179.9073 -179.7924 0.234 0.0626 179.8927 179.8149 -0.3551 -0.2228 179.947 179.7508 -0.0794 -0.177 -179.6816 179.2841 -0.2205 0.4765 179.9809 -179.2184 0.286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 268 294 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 49 49 49 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= 21321 NPrTT= 107567 LenC2= 18919 LenP2D= 58361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.80D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00228 0.00278 0.00455 0.00535 0.00804 0.01010 0.01085 0.01501 0.01706 0.01760 0.01908 0.02024 0.02066 0.02076 0.02083 0.02089 0.02097 0.02102 0.02104 0.02106 0.02108 0.02109 0.02110 0.02113 0.02113 0.02114 0.02118 0.02120 0.02122 0.02132 0.02134 0.02150 0.02161 0.02220 0.02378 0.02755 0.03956 0.04218 0.05056 0.05138 0.05450 0.05670 0.06014 0.06481 0.06872 0.07946 0.09486 0.12325 0.12459 0.12982 0.14555 0.14938 0.15762 0.15848 0.15976 0.15985 0.15987 0.15995 0.15999 0.16000 0.16001 0.16002 0.16003 0.16007 0.16013 0.16038 0.16114 0.16216 0.18126 0.20330 0.21432 0.21967 0.22000 0.22002 0.22017 0.22028 0.22051 0.22398 0.22930 0.23435 0.23510 0.23540 0.23633 0.24195 0.24727 0.25282 0.25538 0.25694 0.26882 0.28163 0.28531 0.30595 0.31674 0.32351 0.32479 0.32573 0.32660 0.32886 0.32984 0.33290 0.33733 0.34252 0.34670 0.34683 0.34754 0.34826 0.34890 0.34911 0.34915 0.34925 0.34947 0.34955 0.34972 0.35011 0.35071 0.35087 0.35224 0.35539 0.41564 0.41623 0.41665 0.41689 0.41755 0.41996 0.44340 0.45141 0.45214 0.45443 0.45478 0.45630 0.45819 0.45876 0.45925 0.46031 0.46142 0.46713 0.47314 0.48760 0.86229 1.03767 RFO step: Lambda=-2.97427693D-08. 1 2 3 0.00161433 0.00000143 0.00000000 0.00000062 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 3.58266 3.60267 2.41247 2.78826 2.61363 1.93185 2.93120 2.93078 2.09727 2.87706 2.08982 2.09216 2.08890 2.08258 2.68193 2.68153 2.84912 2.66842 2.07409 2.67311 2.07552 2.86968 2.08794 2.08372 2.68028 2.68310 2.68200 2.68363 2.67420 2.07105 2.67112 2.07145 2.07072 2.66519 2.06929 2.66964 2.07220 2.67501 2.07259 2.66840 2.07178 2.67051 2.07103 2.67636 2.07115 2.67519 2.07030 2.67286 2.07064 2.07059 2.07080 1.80915 2.11509 2.07010 2.09796 1.92863 1.96044 1.84788 1.97684 1.91050 1.83197 1.98120 1.89598 1.86665 1.92823 1.93131 1.85516 2.06259 1.78542 1.89704 1.91066 1.91152 1.88709 2.11136 2.10454 2.06720 2.12042 2.12446 2.03829 2.10982 2.08618 2.08718 2.10967 2.08392 2.08952 2.01300 1.79597 1.87876 1.93164 1.95057 1.88405 2.05316 2.14647 2.08296 2.09726 2.11622 2.06907 2.09758 2.09225 2.09335 2.09646 2.09166 2.09505 2.08562 2.09805 2.09951 2.10160 2.06207 2.11944 2.09735 2.10431 2.08069 2.10862 2.08906 2.08547 2.10748 2.07914 2.09645 2.09699 2.08543 2.10076 2.09935 2.08999 2.09384 2.09560 2.09286 2.09471 2.09786 2.09022 2.09500 2.08486 2.09943 2.09889 2.09071 2.09663 2.09576 -1.26051 2.92386 0.93080 1.63210 -2.54603 -0.55868 -2.73221 1.32487 -0.66509 0.41826 -1.80785 2.48538 -0.11483 3.03282 3.01775 -0.11778 0.96039 -1.19199 3.09545 -3.10574 1.02506 -0.97068 -1.06812 3.06269 1.06694 1.40531 -2.84514 -0.77893 -0.79491 1.23782 -2.97915 -2.87820 -0.84546 1.22075 1.23223 -1.89491 -2.91634 0.23971 -0.86660 2.28945 -3.12326 0.02030 0.00418 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0.00005 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00008 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00010 -0.00002 0.00005 0.00004 0.00006 0.00005 -0.00006 0.00001 -0.00005 -0.00003 0.00008 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00018 -0.00003 0.00010 0.00009 0.00004 -0.00001 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00026 -0.00024 -0.00025 0.00033 0.00031 0.00026 -0.00020 -0.00018 -0.00020 -0.00051 -0.00049 -0.00051 -0.00022 -0.00021 0.00009 0.00010 -0.00068 -0.00065 -0.00067 -0.00068 -0.00065 -0.00067 -0.00071 -0.00069 -0.00070 -0.00033 -0.00044 -0.00032 -0.00033 -0.00044 -0.00032 -0.00029 -0.00040 -0.00028 0.00047 0.00052 0.00044 0.00049 0.00047 0.00053 0.00005 0.00006 0.00000 0.00001 -0.00005 -0.00006 0.00000 -0.00001 -0.00009 -0.00025 -0.00011 -0.00027 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00033 0.00026 0.00051 0.00043 0.00034 0.00026 -0.00010 -0.00014 0.00005 0.00001 0.00016 0.00012 -0.00001 -0.00005 0.00000 0.00002 0.00007 0.00009 0.00001 0.00001 -0.00006 -0.00006 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00007 -0.00003 -0.00003 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 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0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00015 -0.00015 -0.00016 0.00027 0.00022 0.00015 -0.00038 -0.00038 -0.00046 -0.00167 -0.00168 -0.00176 -0.00057 -0.00054 0.00074 0.00078 -0.00119 -0.00110 -0.00120 -0.00115 -0.00106 -0.00116 -0.00121 -0.00112 -0.00122 -0.00050 -0.00059 -0.00051 -0.00056 -0.00064 -0.00056 -0.00041 -0.00050 -0.00042 0.00178 0.00199 0.00167 0.00188 0.00186 0.00207 0.00027 0.00029 0.00006 0.00008 -0.00025 -0.00036 -0.00004 -0.00015 -0.00021 -0.00034 -0.00025 -0.00037 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00006 0.00010 0.00005 0.00027 0.00030 0.00051 0.00054 0.00034 0.00037 -0.00008 -0.00009 0.00004 0.00002 0.00012 0.00010 -0.00001 -0.00003 0.00014 0.00020 0.00011 0.00016 -0.00009 -0.00009 -0.00007 -0.00006 -0.00004 0.00001 -0.00005 -0.00001 0.00006 0.00001 0.00010 0.00006 -0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00006 -0.00001 -0.00012 -0.00007 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 -0.00008 -0.00010 0.00008 0.00009 0.00007 0.00008 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00004 3.58270 3.60283 2.41245 2.78826 2.61363 1.93181 2.93134 2.93082 2.09730 2.87705 2.08981 2.09212 2.08888 2.08258 2.68191 2.68156 2.84914 2.66842 2.07408 2.67311 2.07554 2.86958 2.08794 2.08371 2.68030 2.68309 2.68199 2.68364 2.67420 2.07105 2.67112 2.07145 2.07072 2.66519 2.06929 2.66963 2.07220 2.67499 2.07259 2.66840 2.07179 2.67051 2.07102 2.67635 2.07115 2.67519 2.07030 2.67285 2.07064 2.07059 2.07080 1.80926 2.11506 2.07011 2.09799 1.92867 1.96046 1.84793 1.97681 1.91038 1.83201 1.98114 1.89593 1.86659 1.92822 1.93137 1.85529 2.06252 1.78535 1.89709 1.91073 1.91152 1.88711 2.11141 2.10448 2.06721 2.12038 2.12444 2.03835 2.10981 2.08616 2.08721 2.10967 2.08392 2.08952 2.01298 1.79574 1.87876 1.93173 1.95067 1.88408 2.05314 2.14648 2.08296 2.09731 2.11616 2.06907 2.09759 2.09226 2.09334 2.09645 2.09165 2.09507 2.08563 2.09803 2.09951 2.10160 2.06206 2.11945 2.09735 2.10434 2.08067 2.10862 2.08904 2.08549 2.10749 2.07914 2.09645 2.09699 2.08547 2.10072 2.09933 2.09001 2.09384 2.09559 2.09286 2.09472 2.09786 2.09022 2.09499 2.08487 2.09942 2.09889 2.09071 2.09664 2.09574 -1.26066 2.92371 0.93063 1.63237 -2.54581 -0.55853 -2.73258 1.32449 -0.66555 0.41659 -1.80953 2.48362 -0.11540 3.03229 3.01850 -0.11700 0.95921 -1.19309 3.09426 -3.10689 1.02400 -0.97184 -1.06933 3.06156 1.06572 1.40480 -2.84573 -0.77944 -0.79547 1.23718 -2.97971 -2.87861 -0.84596 1.22033 1.23401 -1.89292 -2.91467 0.24159 -0.86474 2.29152 -3.12299 0.02059 0.00424 -3.13536 3.12233 -0.03253 -0.00496 3.12336 -0.42314 2.68074 2.71234 -0.46696 -0.00013 -3.14026 3.13947 -0.00066 0.00158 3.13656 -3.12671 0.00828 -2.38220 0.79857 1.87181 -1.23060 -0.22885 2.95193 3.13092 0.00233 0.02562 -3.10297 -3.12107 -0.02350 -0.01780 3.07977 -3.10260 0.02946 0.00086 3.13292 3.10011 -0.05739 -0.00291 3.12277 -0.00334 -3.14034 3.13679 -0.00021 0.00262 3.13962 -3.13235 0.00465 -0.01333 3.13480 3.11482 -0.02023 -0.00225 3.12327 -3.10041 0.02510 0.00057 -3.13899 -3.13151 0.01211 0.00355 -3.13675 -3.12198 0.02090 0.00002 3.13818 3.13956 -0.00546 -0.00206 -3.14023 3.13824 0.00007 -0.00693 -3.13435 3.12811 0.00069 0.01469 -3.14106 -3.11078 0.01665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.007617 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.749762e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 6 11 8 4 8 32 5 6 27 7 28 29 30 31 9 10 12 14 33 15 34 13 35 36 17 18 19 20 16 37 16 38 39 23 40 24 41 21 42 22 43 25 44 25 45 26 46 26 47 48 49 1.8959 1.9064 1.2766 1.4755 1.3831 1.0223 1.5511 1.5509 1.1098 1.5225 1.1059 1.1071 1.1054 1.1021 1.4192 1.419 1.5077 1.4121 1.0976 1.4145 1.0983 1.5186 1.1049 1.1027 1.4183 1.4198 1.4193 1.4201 1.4151 1.096 1.4135 1.0962 1.0958 1.4104 1.095 1.4127 1.0966 1.4156 1.0968 1.4121 1.0963 1.4132 1.0959 1.4163 1.096 1.4157 1.0956 1.4144 1.0957 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 8 3 3 3 5 5 6 4 4 4 7 7 28 1 1 1 4 4 30 5 5 9 2 2 3 7 7 14 7 7 15 1 1 1 13 13 35 8 8 17 11 11 19 9 9 16 10 10 16 14 14 15 12 12 23 12 12 24 13 13 21 13 13 22 19 19 25 20 20 25 17 17 26 18 18 26 21 21 22 23 23 24 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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 11 8 32 32 5 6 27 6 27 27 7 28 29 28 29 29 4 30 31 30 31 31 9 10 10 3 12 12 14 33 33 15 34 34 13 35 36 35 36 36 17 18 18 19 20 20 16 37 37 16 38 38 15 39 39 23 40 40 24 41 41 21 42 42 22 43 43 25 44 44 25 45 45 26 46 46 26 47 47 22 48 48 24 49 49 103.6566 121.1856 118.6082 120.2042 110.5021 112.3248 105.8756 113.2649 109.4637 104.9644 113.5142 108.6314 106.9511 110.4794 110.6559 106.2929 118.1778 102.2972 108.6926 109.4725 109.5218 108.1221 120.9718 120.5811 118.4421 121.4913 121.7223 116.7855 120.8838 119.5295 119.5867 120.8754 119.3999 119.7205 115.3362 102.9014 107.6453 110.6749 111.7596 107.9482 117.6373 122.9835 119.3447 120.1639 121.2504 118.5487 120.1827 119.8772 119.94 120.1182 119.843 120.0377 119.4972 120.2092 120.2931 120.4128 118.1481 121.4348 120.1694 120.5683 119.2149 120.8149 119.6945 119.4884 120.7497 119.126 120.1179 120.1488 119.4863 120.3648 120.284 119.7476 119.9684 120.0691 119.9118 120.018 120.1984 119.7606 120.0346 119.4536 120.2883 120.2578 119.7887 120.1283 120.0781 -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 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 11 11 11 6 6 6 8 8 8 32 32 32 4 4 32 32 3 3 3 6 6 6 27 27 27 3 3 3 5 5 5 27 27 27 4 4 28 28 29 29 5 5 10 10 5 5 9 9 2 2 3 3 7 7 33 33 7 7 34 34 1 1 35 35 36 36 8 8 18 18 8 8 17 17 11 11 20 20 11 11 19 19 9 9 37 37 10 10 38 38 12 12 40 40 12 12 41 41 13 13 42 42 13 13 43 43 19 19 44 44 20 20 45 45 17 17 46 46 18 18 47 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 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 24 24 24 6 6 6 11 11 11 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 4 30 31 13 35 36 5 6 27 5 6 27 2 12 2 12 7 28 29 7 28 29 7 28 29 1 30 31 1 30 31 1 30 31 9 10 9 10 9 10 14 33 14 33 15 34 15 34 17 18 17 18 16 37 16 37 16 38 16 38 19 20 19 20 19 20 23 40 23 40 24 41 24 41 21 42 21 42 22 43 22 43 15 39 15 39 14 39 14 39 26 46 26 46 26 47 26 47 25 44 25 44 25 45 25 45 22 48 22 48 21 48 21 48 24 49 24 49 23 49 23 -72.2216 167.5248 53.3308 93.5122 -145.8767 -32.0103 -156.5438 75.9094 -38.1068 23.9646 -103.5821 142.4017 -6.579 173.7681 172.9045 -6.7485 55.0265 -68.2961 177.3563 -177.9456 58.7318 -55.6158 -61.1985 175.479 61.1313 80.5182 -163.0144 -44.6293 -45.5452 70.9221 -170.6927 -164.9088 -48.4415 69.9437 70.6015 -108.5703 -167.094 13.7342 -49.6524 131.1758 -178.9497 1.1631 0.2394 -179.6478 178.9105 -1.8432 -0.2819 178.9644 -24.2319 153.6144 155.4201 -26.7336 -0.0061 -179.9231 179.8811 -0.036 0.0912 179.7151 -179.1527 0.4712 -136.5057 45.7375 107.2172 -70.5396 -13.1318 169.1114 179.3931 0.1391 1.4655 -177.7885 -178.8309 -1.352 -1.0197 176.4591 -177.7738 1.6768 0.043 179.4936 177.6289 -3.283 -0.1632 178.925 -0.1893 -179.9287 179.7277 -0.0116 0.1471 179.8862 -179.4761 0.2631 -0.7612 179.6122 178.4679 -1.1587 -0.1277 178.949 -177.6406 1.4361 0.0363 -179.8501 -179.4155 0.6981 0.2049 -179.7219 -178.8743 1.199 0.0029 179.8075 179.8883 -0.3071 -0.1224 -179.9271 179.8041 -0.0005 -0.3982 -179.5871 179.2279 0.039 0.8413 -179.9694 -178.2329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.3171999999998 AuxInfo=1/0/N:16,25,26,14,15,21,22,23,24,9,10,19,20,17,18,5,11,6,7,13,12,4,8,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.3,25.1/rA:49SO1NCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s2s3;s7;s7;s1;s8;s11;s9;s10;s14s15;s12;s12;s13;s13;s19;s20;s17;s18;s21s22;s23s24;s4;s5;s5;s6;s6;s3;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.059507 0.000000 3.194780 2.281631 0.000000 2.785048 2.804812 1.483254 0.000000 3.201162 4.016363 2.483440 1.545609 0.000000 1.812503 3.726261 2.474689 1.533384 2.553604 0.000000 4.576946 4.054993 2.930913 2.522287 1.504110 3.886706 0.000000 4.455394 1.220898 1.395778 2.502974 3.595780 3.498484 3.648149 0.000000 5.648040 4.068853 3.725969 3.198300 2.523152 4.596478 1.403768 4.045337 0.000000 5.107770 4.757715 3.405402 3.503104 2.519514 4.816051 1.403359 4.076613 2.425758 0.000000 1.822145 5.127521 3.455702 3.734953 4.537124 2.892565 5.688258 4.398647 6.760150 6.006718 0.000000 5.336169 2.406514 2.438115 3.826540 4.703660 4.752620 4.535364 1.499652 5.019534 4.524648 4.897143 0.000000 2.693229 5.352886 3.466455 4.171990 4.739001 3.828261 5.609455 4.361878 6.806454 5.573841 1.492659 4.448884 0.000000 6.915368 4.776536 4.701297 4.462982 3.805825 5.924535 2.426251 4.761805 1.396842 2.796217 7.910579 5.448001 7.785960 0.000000 6.484200 5.376579 4.454653 4.687405 3.804382 6.097583 2.426970 4.791150 2.796996 1.397717 7.280939 5.000104 6.740119 2.419295 0.000000 7.276805 5.387285 5.012151 5.082135 4.309495 6.570806 2.805401 5.099459 2.424580 2.423981 8.142329 5.442193 7.760991 1.399049 1.397916 0.000000 6.075164 3.056557 3.524113 4.872143 5.940996 5.530597 5.898065 2.501988 6.325821 5.920200 5.266399 1.400699 4.860085 6.741610 6.366702 6.763668 0.000000 5.862161 3.485085 3.046556 4.407432 4.862200 5.509957 4.379437 2.515345 4.954810 3.951105 5.555234 1.400743 4.799834 5.131568 4.176618 4.775887 2.432678 0.000000 3.750456 4.827207 3.266605 4.392303 5.112604 4.402910 5.686460 3.758352 6.776037 5.528474 2.511852 3.434834 1.403471 7.588134 6.503998 7.471931 3.665340 3.780081 0.000000 3.202044 6.509384 4.420987 4.991814 5.166213 4.689580 5.992280 5.453343 7.315219 5.742017 2.513459 5.470257 1.405340 8.246273 6.894671 8.066984 5.999876 5.521563 2.425973 0.000000 4.871872 5.611526 4.088450 5.337608 5.816738 5.590191 6.118059 4.450069 7.240065 5.639017 3.795907 3.723582 2.428264 7.851824 6.412282 7.486928 3.948653 3.597742 1.397789 2.797802 0.000000 4.463900 7.107206 5.056746 5.840146 5.865103 5.817817 6.404461 5.948053 7.747593 5.850374 3.794942 5.652088 2.427053 8.490116 6.809866 8.081894 6.171819 5.395418 2.795258 1.396351 2.419147 0.000000 7.146569 4.392423 4.709244 6.130621 7.066739 6.803906 6.899662 3.786666 7.365583 6.687042 6.178492 2.418509 5.520089 7.613364 6.963967 7.424541 1.397688 2.802821 4.167171 6.508456 4.021506 6.410622 0.000000 6.970486 4.698621 4.366005 5.770591 6.191667 6.789289 5.661109 3.795397 6.230555 5.034314 6.429890 2.418286 5.472198 6.235309 5.046740 5.677375 2.802056 1.397980 4.273056 6.077161 3.684379 5.675272 2.425204 0.000000 5.167099 6.715996 4.917282 5.993333 6.163342 6.205864 6.464065 5.517095 7.712657 5.799629 4.299337 4.892692 2.806680 8.300905 6.568922 7.797013 5.283716 4.510818 2.423298 2.425068 1.397453 1.399419 5.294066 4.531471 0.000000 7.542288 5.064635 5.048264 6.507674 7.172679 7.350020 6.799388 4.289669 7.324843 6.313787 6.704340 2.790203 5.797295 7.394945 6.400875 6.955375 2.422789 2.423287 4.444886 6.542297 3.892044 6.175294 1.399136 1.398958 4.931481 0.000000 3.767236 2.332448 2.121723 1.132506 2.190886 2.167009 2.776432 2.545357 2.920027 3.958564 4.641231 4.018872 5.168923 4.151788 4.937520 5.019699 4.996904 4.724569 5.244276 6.080894 6.189170 6.911105 6.323096 6.110984 6.961206 6.793761 0.000000 2.737781 4.749367 2.799327 2.197420 1.111572 2.791443 2.160350 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AuxInfo=1/0/N:16,25,26,14,15,21,22,23,24,9,10,19,20,17,18,5,11,6,7,13,12,4,8,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.3,25.1/rA:49SO1NCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s2s3;s7;s7;s1;s8;s11;s9;s10;s14s15;s12;s12;s13;s13;s19;s20;s17;s18;s21s22;s23s24;s4;s5;s5;s6;s6;s3;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793295 0.000000 3.597779 2.321058 0.000000 2.962511 2.822524 1.475484 0.000000 3.293045 4.293672 2.487208 1.551124 0.000000 1.895864 3.210561 2.514126 1.550903 2.590686 0.000000 4.753297 4.769863 2.967241 2.570665 1.522475 3.953961 0.000000 4.511749 1.276624 1.383072 2.490650 3.760936 3.219380 4.093913 0.000000 5.804157 4.986771 3.741400 3.255862 2.560465 4.666712 1.419214 4.556493 0.000000 5.377447 5.555160 3.501042 3.580559 2.555337 4.919071 1.419006 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7.883773 0.000000 7.423408 4.861043 4.353620 5.803549 6.411803 6.742145 6.045914 3.858207 6.570392 5.622275 6.296702 2.455154 5.616523 6.699891 5.770674 6.320736 2.825010 1.412713 4.385705 6.514949 4.238175 6.419209 2.448296 0.000000 5.492388 7.020691 4.926134 5.654478 5.249092 6.186658 5.331628 5.826022 6.657456 4.417143 4.370304 5.641933 2.852354 7.159306 5.138785 6.506080 6.686164 4.902740 2.451584 2.452898 1.413171 1.416267 7.039291 5.381968 0.000000 8.083181 5.101386 5.152203 6.602312 7.435410 7.353441 7.214170 4.344170 7.677220 6.930591 6.854885 2.837715 6.387378 7.862616 7.133532 7.602147 2.448251 2.450808 5.139880 7.451399 5.181882 7.482729 1.415652 1.414414 6.454683 0.000000 3.856200 2.540567 2.074769 1.109829 2.187450 2.127424 2.833539 2.603472 3.003317 4.041126 4.638931 4.031142 4.975038 4.262237 5.050577 5.144982 5.059544 4.705656 5.314826 5.567550 6.155322 6.374404 6.379110 6.102804 6.643658 6.824488 0.000000 2.828708 4.856055 2.792709 2.173708 1.105883 2.813109 2.172337 4.164751 3.461197 2.651543 3.517021 5.136338 3.207025 4.629140 4.060707 4.872833 6.423284 5.179096 3.984351 3.041455 4.523513 3.718306 7.504044 6.475252 4.413035 7.528682 3.090560 0.000000 3.441651 4.883279 3.416282 2.152457 1.107122 2.762235 2.175508 4.584389 2.812304 3.342896 4.720979 5.836252 4.802960 4.171342 4.549003 4.884750 7.064369 6.099013 5.580029 4.737043 6.208297 5.461853 8.284376 7.480685 6.159412 8.468541 2.486102 1.770783 0.000000 2.389329 3.847036 3.437959 2.184074 2.925277 1.105396 4.300869 4.087445 4.805930 5.441269 3.894774 5.543759 4.783776 6.204154 6.711462 7.039636 6.376891 6.359823 5.641003 5.281102 6.750141 6.450114 7.744810 7.733623 7.108340 8.343415 2.370544 3.300104 2.660826 0.000000 2.479526 2.613421 2.659431 2.182227 3.527186 1.102053 4.745004 2.881703 5.364473 5.659046 3.081791 4.220004 4.107366 6.649788 6.891958 7.325530 4.840879 5.238280 4.667515 5.044464 5.922744 6.222190 6.197363 6.515574 6.604199 6.925326 2.515941 3.765981 3.799262 1.787247 0.000000 3.770389 3.232611 1.022290 2.160232 2.612384 3.160991 2.891099 2.092985 3.913434 3.002005 3.326981 2.621119 2.852999 4.778314 4.065502 4.845609 3.953006 2.644761 2.653265 3.590375 3.275549 4.072265 4.936509 3.970721 3.941570 4.945834 2.934210 2.593854 3.679335 4.128624 3.427280 0.000000 5.769657 4.795105 3.964704 3.190059 2.766041 4.426088 2.180431 4.647468 1.097563 3.435177 6.701049 5.717492 6.622922 2.174626 3.918592 3.441958 6.907580 5.878523 6.919092 6.762618 7.331802 7.184942 8.034214 7.167709 7.461404 8.151863 2.636042 3.817978 2.696325 4.350495 5.087178 4.382373 0.000000 4.977680 5.809416 3.558554 3.761616 2.755791 4.889922 2.179459 4.768944 3.434992 1.098318 4.939918 5.146008 3.918647 3.918322 2.178930 3.443384 6.543712 4.535937 4.010974 3.540937 3.767220 3.263695 7.287732 5.559248 3.389190 6.868416 4.472039 2.396189 3.613810 5.524640 5.630077 2.831604 4.344716 0.000000 2.407476 5.683007 4.564037 4.669113 5.125145 3.821366 6.342501 5.189147 7.555403 6.544837 1.104889 5.763364 2.170623 8.725740 7.867214 8.867556 6.351346 6.226215 3.193602 2.950327 4.424742 4.248039 7.249620 7.147632 4.853665 7.611416 5.646106 4.419776 5.590141 4.588203 3.843129 4.413447 7.722647 5.853657 0.000000 2.474838 3.975954 3.145207 3.547930 4.429760 2.905532 5.526180 3.499605 6.588295 5.848473 1.102656 4.089282 2.182517 7.719741 7.099334 7.947843 4.637106 4.761378 2.660646 3.473012 4.072250 4.641265 5.648059 5.756718 4.885867 6.142460 4.408403 4.031114 5.064979 3.895392 2.616885 3.192097 6.715385 5.361505 1.785356 0.000000 7.967961 6.383170 5.548463 5.286387 4.735659 6.716486 3.452338 6.046908 2.176430 3.916027 8.593476 6.643596 8.179958 1.095952 3.437684 2.179862 7.817863 6.382729 8.163987 8.218624 8.194947 8.251399 8.649344 7.374553 8.239943 8.456859 4.810891 5.593695 4.906285 6.795850 7.294704 5.700206 2.499920 5.014248 9.661195 8.586606 0.000000 7.417553 7.174118 5.264479 5.650787 4.732753 7.032704 3.453963 6.137780 3.917187 2.178474 7.304796 6.153440 6.197451 3.438794 1.096166 2.179618 7.492691 5.165819 5.902598 5.862912 5.249809 5.208407 7.953818 5.815116 4.867880 7.219663 6.017002 4.742100 5.469003 7.604098 7.683978 4.613803 5.014727 2.504557 8.245360 7.574701 4.346414 0.000000 8.634794 7.421104 6.072920 6.240685 5.470137 7.759674 3.947797 6.684498 3.444070 3.445123 8.846658 6.839307 8.021429 2.182610 2.182035 1.095780 8.085713 6.068814 7.762579 7.876155 7.359155 7.481934 8.613243 6.753005 7.212136 8.021812 6.154784 5.948347 5.960882 8.112537 8.364226 5.798687 4.346434 4.349702 9.885784 8.946683 2.513463 2.514944 0.000000 6.403907 2.550136 3.972265 5.031240 6.398077 5.289943 6.717838 2.660179 7.056008 7.105482 5.624125 2.162438 5.949060 7.719807 7.765688 8.055678 1.095019 3.431167 5.289088 7.261652 6.144980 7.907368 2.190672 3.919490 7.422719 3.449999 5.005816 6.710122 7.174011 6.104096 4.494042 4.439889 7.077177 7.174121 6.365663 4.615256 8.211955 8.290918 8.765141 0.000000 5.921284 4.021880 2.704515 4.016418 4.353775 5.196281 3.890392 2.816708 4.530737 3.492732 5.181666 2.191344 4.423257 4.798381 3.831440 4.484693 3.448611 1.096559 3.550318 5.101179 3.497383 5.066892 3.924143 2.170349 4.334291 3.438118 4.397254 4.465819 5.431152 6.121026 5.270393 2.170974 5.210842 3.520230 6.188426 4.879946 5.616667 4.090173 5.134564 4.340273 0.000000 4.394296 4.525508 3.302407 4.427770 5.044926 4.596528 5.564459 3.518353 6.678154 5.353835 2.749501 3.208216 2.181600 7.465326 6.307131 7.305315 3.828001 3.245318 1.096770 3.437574 2.176044 3.917262 4.364093 3.870749 3.441098 4.381951 5.278680 4.589366 6.006775 5.697368 4.428591 2.772231 7.132810 4.749396 3.388005 2.407946 8.399271 6.495278 8.143710 4.346295 3.442807 0.000000 2.953420 6.732572 4.754339 4.609922 4.094933 4.414720 5.034013 5.937762 6.412460 4.895288 2.763347 6.549041 2.175846 7.434897 6.173758 7.338337 7.607401 6.495844 3.433136 1.096340 3.919492 2.179330 8.469266 7.494031 3.446337 8.418901 5.696634 3.014991 4.508776 5.020042 5.090080 4.234578 6.832238 4.010197 2.968077 3.819639 8.468072 6.415210 8.315083 7.921163 5.963327 4.342635 0.000000 6.192603 6.294373 4.668433 5.852342 5.944317 6.465283 5.920668 5.068591 7.053352 5.115238 4.721103 4.364701 3.451767 7.451174 5.647522 6.827140 5.138362 3.496779 2.175339 3.919137 1.095942 3.441210 5.177540 3.562087 2.182646 4.463756 6.689323 5.391998 7.002010 7.523419 6.556132 3.758341 7.815710 4.374376 5.294250 4.747937 8.440891 5.407717 7.442974 6.007184 3.335122 2.494904 5.015348 0.000000 5.281855 8.052714 5.811262 6.017637 5.191237 6.358719 5.456706 6.991879 6.835422 4.663170 4.734588 7.206271 3.451176 7.453916 5.527367 6.893697 8.361062 6.643906 3.916539 2.175070 3.438121 1.096005 8.929997 7.354330 2.181236 8.474844 7.052230 4.161082 5.797017 7.047051 7.039573 4.959257 7.575615 3.585446 5.034148 5.605739 8.543244 5.336746 7.660381 8.958476 5.923063 5.013250 2.506077 4.350221 0.000000 8.425317 4.942215 5.835130 7.142867 8.306495 7.564359 8.362507 4.678305 8.735943 8.388981 7.252217 3.446004 7.223535 9.111186 8.778357 9.132271 2.174941 3.923915 6.160467 8.497988 6.611313 8.831728 1.095557 3.441668 7.986171 2.180846 7.222072 8.487679 9.224819 8.476101 6.852524 5.950150 8.968165 8.367882 7.889600 6.309122 9.605008 9.040138 9.639540 2.527877 5.019570 5.164819 9.354784 6.065642 9.893719 0.000000 8.040500 5.816150 5.029732 6.437693 6.824121 7.471912 6.284695 4.744701 6.823755 5.631158 6.897142 3.446191 6.012298 6.779335 5.573827 6.180409 3.920524 2.175579 4.739628 6.726899 4.254483 6.397577 3.442015 1.095737 5.228647 2.180058 6.782745 6.822103 7.911849 8.459494 7.360724 4.489301 7.546597 5.532628 7.732709 6.489390 7.472726 5.421941 6.484217 5.014781 2.491949 4.422682 7.746257 3.437595 7.242772 4.348292 0.000000 6.545949 7.878965 5.780538 6.540182 6.021783 7.190675 5.882875 6.645504 7.140986 4.774041 5.465918 6.328473 3.948058 7.455738 5.228488 6.616511 7.364496 5.399343 3.445981 3.446095 2.181633 2.184096 7.571637 5.685765 1.095707 6.808041 7.479258 5.229120 6.927911 8.092584 7.630930 4.766715 8.035644 3.787170 5.925936 5.961688 8.523384 4.732613 7.186611 8.186626 4.778978 4.346700 4.352097 2.519801 2.515865 8.520008 5.320538 0.000000 9.094883 6.172158 6.226072 7.683053 8.469053 8.431299 8.186896 5.439857 8.638846 7.802587 7.777165 3.933533 7.242964 8.724693 7.895218 8.364174 3.441364 3.443402 5.925847 8.267147 5.812332 8.188718 2.182245 2.180592 7.054866 1.095818 7.911556 8.525931 9.516613 9.430691 7.994758 5.963601 9.154071 7.711979 8.473148 7.082125 9.294903 7.869889 8.685535 4.359464 4.340489 5.191824 9.273564 4.957276 9.155135 2.513762 2.512107 7.286506 0.000000 0.1859967 0.1699470 0.1430916 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= 309 309 309 309 309 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 107567 LenC2= 18840 LenP2D= 57950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.64D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 306 306 307 307 307 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1416.38673087525 -1416.43964223399 -0.052911358740 -1416.66469417103 -0.225051937041 -1415.58112654863 1.083567622406 -1416.71995223141 -1.138825682779 -1416.82343656803 -0.103484336624 -1416.82875458457 -0.005318016539 -1416.82928798276 -0.000533398191 -1416.82951193716 -0.000223954398 -1416.82952338134 -0.000011444180 -1416.82982862570 -0.000305244365 -1416.82984188749 -0.000013261784 -1416.82983614296 0.000005744525 -1416.82984290697 -0.000006764001 -1416.82984319291 -0.000000285941 -1416.82984319533 -0.000000002421 -1416.82984319557 -0.000000000247 -1416.82984319567 -0.000000000095 -1416.82984319557 0.000000000100 -1416.82984320 19 1.411648961884e+03 -8.217303940795e+03 2.937607633531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. -6.86324282e-01 -1.73016169e-01 6.95799706e-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 16 8 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 -0.014855944 0.035389704 0.001842888 0.047543867 -0.005166293 -0.051985885 0.010092787 0.008363525 -0.002919350 0.009452873 -0.004254726 -0.005466504 -0.005037746 0.008912748 0.000354532 0.021139137 0.000031405 -0.019779237 -0.007964147 0.004680354 -0.003778088 -0.045978174 0.009053444 0.041911690 0.001137240 0.000293536 -0.002971736 -0.002622166 -0.000186937 0.001253124 -0.016201311 -0.018443675 -0.011642069 0.002296961 0.008771705 -0.006489734 -0.003402889 -0.009030187 -0.005510189 0.010481205 0.000679878 -0.003990566 -0.001859923 -0.003384163 0.010842749 0.007629369 -0.001872963 0.006130311 0.001004794 -0.003314733 -0.007987806 0.000377325 0.007863981 0.005437538 0.001450172 -0.002507069 -0.004330279 -0.003732753 0.003982643 -0.000045806 0.005240869 -0.011332576 0.004522134 -0.006146343 0.006384100 0.006803050 -0.002354568 -0.008871583 -0.005488946 0.002336629 0.000836455 0.009739576 -0.000009824 -0.004313907 0.008897283 -0.001229777 -0.008748713 0.008045372 -0.012795754 -0.002935605 0.008916559 0.001549236 -0.004118667 -0.002101187 0.000974368 -0.002074718 -0.003179833 0.000431671 -0.000969938 0.002601240 -0.001716128 -0.000007170 0.002945309 -0.001939017 -0.003304380 0.002251787 0.000672428 0.001920697 -0.005433800 -0.006014227 0.000438638 0.001180551 0.003164616 0.000830001 0.001981786 0.002256783 0.002703009 0.002845546 0.004506220 0.000343293 -0.001166824 -0.000813822 -0.001295121 0.005203775 0.004159748 -0.000993391 0.003598414 0.000196587 0.000378274 -0.003108229 0.000671742 0.002295813 0.000281373 0.000869532 -0.001351008 -0.003060337 -0.002085251 0.004207848 -0.001742109 0.001154321 -0.002517134 0.000563079 -0.002781052 0.002132163 0.003303487 -0.001237001 -0.004088942 -0.001630544 0.000703008 0.000330651 0.004603963 -0.000256186 -0.002141012 0.005058721 -0.000459486 -0.003599254 0.002693221 0.051985885 0.010040606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1416.85353593377 -1416.85355764344 -0.000021709664 -1416.85355749046 0.000000152981 -1416.85355773538 -0.000000244925 -1416.85355775759 -0.000000022207 -1416.85355776519 -0.000000007605 -1416.85355776544 -0.000000000243 -1416.85355776545 -0.000000000013 -1416.85355777 8 1.410369658597e+03 -8.130131144022e+03 2.894628098209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.075998 -18.727476 -14.022411 -9.997374 -9.949775 -9.933037 -9.927678 -9.924614 -9.923786 -9.918409 -9.917677 -9.917528 -9.916754 -9.916740 -9.916637 -9.916060 -9.914777 -9.914601 -9.912881 -9.911882 -9.908725 -9.908130 -9.907318 -9.905820 -9.905508 -9.905244 -7.676674 -5.700259 -5.695183 -5.685600 -0.940414 -0.844643 -0.788978 -0.785692 -0.778673 -0.738525 -0.720265 -0.695111 -0.690371 -0.683880 -0.682985 -0.675195 -0.659184 -0.624863 -0.595336 -0.574763 -0.556267 -0.553764 -0.547922 -0.540905 -0.531840 -0.525075 -0.513764 -0.486097 -0.467710 -0.462677 -0.442317 -0.435156 -0.422032 -0.417635 -0.416062 -0.410896 -0.404782 -0.398710 -0.392272 -0.389499 -0.383931 -0.381599 -0.381389 -0.374250 -0.373030 -0.362763 -0.350636 -0.349888 -0.344969 -0.342056 -0.326082 -0.322292 -0.318054 -0.317845 -0.313080 -0.310964 -0.308017 -0.304727 -0.296962 -0.296355 -0.265548 -0.240636 -0.234231 -0.232690 -0.230476 -0.227997 -0.222332 -0.216232 -0.199999 -0.189187 -0.071302 -0.054395 -0.050529 -0.044751 -0.041530 -0.038609 0.006916 0.015617 0.016432 0.060394 0.077714 0.083348 0.086134 0.090155 0.093437 0.095971 0.101863 0.108955 0.113313 0.116977 0.121399 0.127919 0.129155 0.131725 0.135307 0.136679 0.139544 0.144929 0.147456 0.148503 0.154665 0.157309 0.161580 0.165365 0.170862 0.177431 0.178861 0.185728 0.196543 0.203513 0.211174 0.219199 0.224168 0.226467 0.232353 0.234949 0.239638 0.247142 0.252009 0.255045 0.260633 0.265446 0.270098 0.273681 0.277426 0.283655 0.287345 0.289645 0.295651 0.297957 0.315371 0.320506 0.322801 0.325379 0.326268 0.334677 0.336261 0.341865 0.343218 0.350732 0.351216 0.356349 0.357438 0.361793 0.364006 0.369422 0.370649 0.375215 0.378628 0.381825 0.386453 0.391852 0.393859 0.398536 0.404065 0.406780 0.407625 0.416524 0.418310 0.425178 0.426387 0.431798 0.434663 0.437507 0.445600 0.449329 0.460867 0.461688 0.465634 0.477135 0.477743 0.481897 0.492199 0.505659 0.510540 0.514528 0.523907 0.531046 0.543917 0.550242 0.554468 0.560681 0.580551 0.591242 0.595447 0.605091 0.612733 0.614016 0.619571 0.622753 0.629760 0.637572 0.648902 0.653078 0.660345 0.674096 0.682730 0.690999 0.695647 0.704415 0.712863 0.728340 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AuxInfo=1/0/N:16,25,26,14,15,21,22,23,24,9,10,19,20,17,18,5,11,6,7,13,12,4,8,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.3,25.1/rA:49SO1NCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s2s3;s7;s7;s1;s8;s11;s9;s10;s14s15;s12;s12;s13;s13;s19;s20;s17;s18;s21s22;s23s24;s4;s5;s5;s6;s6;s3;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000205937 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H23NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.3171999999998 0 1 AuxInfo=1/0/N:16,25,26,14,15,21,22,23,24,9,10,19,20,17,18,5,11,6,7,13,12,4,8,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.3,25.1/rA:49SO1NCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s2s3;s7;s7;s1;s8;s11;s9;s10;s14s15;s12;s12;s13;s13;s19;s20;s17;s18;s21s22;s23s24;s4;s5;s5;s6;s6;s3;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6932.inp" -scrdir="/scratch/" chk=000205937-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 000205937 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 32 16 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 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 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000253 0.000060 0.070630 0.024708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.002544e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2408.2798288402 314 728 314 96 96 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 49 49 49 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 0 0 0 338.3171999999998 AuxInfo=1/0/N:16,25,26,14,15,21,22,23,24,9,10,19,20,17,18,5,11,6,7,13,12,4,8,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.3,25.1/rA:49SO1NCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s2s3;s7;s7;s1;s8;s11;s9;s10;s14s15;s12;s12;s13;s13;s19;s20;s17;s18;s21s22;s23s24;s4;s5;s5;s6;s6;s3;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793295 0.000000 3.597779 2.321057 0.000000 2.962510 2.822524 1.475484 0.000000 3.293045 4.293673 2.487208 1.551124 0.000000 1.895864 3.210561 2.514126 1.550903 2.590686 0.000000 4.753297 4.769863 2.967241 2.570666 1.522475 3.953962 0.000000 4.511749 1.276623 1.383072 2.490651 3.760937 3.219380 4.093913 0.000000 5.804157 4.986771 3.741400 3.255863 2.560465 4.666712 1.419214 4.556493 0.000000 5.377447 5.555160 3.501042 3.580558 2.555336 4.919071 1.419005 4.621807 2.438450 0.000000 1.906450 4.751620 3.468286 3.637366 4.148643 2.989243 5.317192 4.173554 6.510177 5.555608 0.000000 5.612777 2.434539 2.462814 3.843418 4.885975 4.602242 4.940048 1.507690 5.427696 5.090964 4.818268 0.000000 2.901443 5.228576 3.430832 3.895231 4.024129 3.822427 4.864332 4.320458 6.189041 4.721591 1.518566 4.665708 0.000000 7.124307 5.907324 4.745127 4.543226 3.860876 6.016366 2.462807 5.405711 1.412065 2.820087 7.664726 5.994770 7.165484 0.000000 6.782793 6.396374 4.559069 4.783627 3.859719 6.216612 2.464682 5.461976 2.821051 1.414550 6.872766 5.691529 5.943340 2.443427 0.000000 7.550317 6.555327 5.094840 5.181101 4.374367 6.686750 2.852019 5.813870 2.450672 2.450615 7.826495 6.118147 7.065149 1.415128 1.413494 0.000000 6.477009 2.883991 3.701733 4.974524 6.174434 5.470221 6.317504 2.503747 6.721762 6.508547 5.547983 1.418346 5.588195 7.263948 7.067051 7.427864 0.000000 6.184470 3.691683 2.957885 4.395981 5.045356 5.392025 4.772169 2.572902 5.336560 4.535985 5.272252 1.419837 4.695643 5.655624 4.905814 5.458268 2.449783 0.000000 4.102415 5.080208 3.398201 4.342251 4.625354 4.579230 5.129957 4.000724 6.375894 4.773379 2.546806 3.881325 1.419253 7.161118 5.778816 6.906444 4.734133 3.682529 0.000000 3.309776 6.318546 4.270583 4.463108 4.080533 4.491490 4.827922 5.384106 6.236392 4.501871 2.561311 5.786826 1.420116 7.157939 5.709294 6.939080 6.840998 5.607522 2.440789 0.000000 5.258336 6.059336 4.215116 5.216681 5.201515 5.721539 5.357579 4.858066 6.607510 4.628944 3.852906 4.479867 2.465035 7.159384 5.384314 6.629689 5.395137 3.815567 1.415556 2.823255 0.000000 4.662571 7.129592 4.945455 5.316871 4.722843 5.649440 5.069857 6.048819 6.474109 4.350115 3.858823 6.205390 2.461949 7.158170 5.312314 6.666329 7.315076 5.697908 2.820551 1.412057 2.443593 0.000000 7.663504 4.280622 4.887480 6.251135 7.331097 6.801513 7.326371 3.811922 7.738432 7.305854 6.522744 2.454813 6.374967 8.105296 7.692510 8.084217 1.410360 2.828370 5.293018 7.596182 5.695855 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2.179618 7.492691 5.165819 5.902598 5.862912 5.249809 5.208407 7.953818 5.815116 4.867879 7.219663 6.017002 4.742100 5.469004 7.604099 7.683978 4.613803 5.014728 2.504557 8.245360 7.574701 4.346414 0.000000 8.634794 7.421104 6.072920 6.240685 5.470137 7.759675 3.947797 6.684498 3.444070 3.445123 8.846658 6.839307 8.021429 2.182610 2.182035 1.095779 8.085713 6.068814 7.762579 7.876154 7.359155 7.481933 8.613243 6.753005 7.212135 8.021812 6.154784 5.948347 5.960883 8.112537 8.364226 5.798687 4.346434 4.349703 9.885784 8.946682 2.513463 2.514944 0.000000 6.403906 2.550136 3.972264 5.031239 6.398077 5.289943 6.717838 2.660179 7.056008 7.105482 5.624125 2.162439 5.949060 7.719807 7.765688 8.055678 1.095019 3.431167 5.289088 7.261652 6.144980 7.907368 2.190673 3.919490 7.422720 3.449999 5.005816 6.710121 7.174011 6.104096 4.494041 4.439889 7.077177 7.174121 6.365663 4.615256 8.211954 8.290919 8.765141 0.000000 5.921283 4.021879 2.704514 4.016417 4.353774 5.196281 3.890391 2.816708 4.530736 3.492732 5.181665 2.191343 4.423257 4.798381 3.831440 4.484693 3.448611 1.096560 3.550318 5.101179 3.497383 5.066892 3.924143 2.170349 4.334291 3.438118 4.397253 4.465818 5.431151 6.121025 5.270392 2.170974 5.210842 3.520229 6.188426 4.879945 5.616667 4.090174 5.134564 4.340273 0.000000 4.394296 4.525508 3.302407 4.427770 5.044926 4.596528 5.564459 3.518353 6.678154 5.353835 2.749501 3.208216 2.181601 7.465326 6.307131 7.305316 3.828001 3.245318 1.096770 3.437574 2.176044 3.917262 4.364092 3.870749 3.441098 4.381951 5.278680 4.589366 6.006775 5.697368 4.428591 2.772231 7.132811 4.749396 3.388005 2.407946 8.399271 6.495278 8.143710 4.346295 3.442807 0.000000 2.953421 6.732573 4.754339 4.609922 4.094933 4.414721 5.034013 5.937762 6.412460 4.895288 2.763347 6.549041 2.175846 7.434896 6.173757 7.338337 7.607401 6.495844 3.433135 1.096340 3.919492 2.179330 8.469266 7.494031 3.446337 8.418900 5.696634 3.014991 4.508775 5.020042 5.090080 4.234578 6.832238 4.010196 2.968077 3.819639 8.468072 6.415209 8.315083 7.921163 5.963327 4.342635 0.000000 6.192603 6.294373 4.668433 5.852341 5.944317 6.465283 5.920668 5.068591 7.053352 5.115238 4.721103 4.364701 3.451767 7.451174 5.647522 6.827141 5.138362 3.496778 2.175339 3.919137 1.095942 3.441211 5.177540 3.562087 2.182647 4.463756 6.689323 5.391998 7.002010 7.523419 6.556131 3.758341 7.815710 4.374376 5.294250 4.747937 8.440890 5.407717 7.442974 6.007183 3.335122 2.494903 5.015348 0.000000 5.281855 8.052714 5.811262 6.017636 5.191237 6.358719 5.456706 6.991879 6.835421 4.663170 4.734588 7.206271 3.451176 7.453916 5.527367 6.893698 8.361062 6.643906 3.916539 2.175069 3.438121 1.096005 8.929997 7.354330 2.181237 8.474844 7.052230 4.161081 5.797016 7.047051 7.039573 4.959256 7.575615 3.585446 5.034147 5.605739 8.543244 5.336745 7.660380 8.958476 5.923063 5.013250 2.506076 4.350222 0.000000 8.425317 4.942215 5.835131 7.142867 8.306496 7.564360 8.362508 4.678305 8.735943 8.388981 7.252217 3.446004 7.223535 9.111186 8.778357 9.132271 2.174941 3.923915 6.160468 8.497989 6.611313 8.831729 1.095557 3.441668 7.986172 2.180846 7.222073 8.487679 9.224820 8.476102 6.852525 5.950151 8.968166 8.367882 7.889601 6.309123 9.605008 9.040139 9.639540 2.527878 5.019571 5.164820 9.354785 6.065642 9.893720 0.000000 8.040500 5.816150 5.029733 6.437693 6.824122 7.471913 6.284696 4.744701 6.823755 5.631159 6.897142 3.446191 6.012298 6.779335 5.573828 6.180409 3.920525 2.175579 4.739628 6.726899 4.254483 6.397577 3.442015 1.095737 5.228648 2.180058 6.782745 6.822103 7.911850 8.459494 7.360724 4.489302 7.546598 5.532628 7.732710 6.489390 7.472726 5.421942 6.484217 5.014782 2.491950 4.422682 7.746257 3.437594 7.242773 4.348292 0.000000 6.545949 7.878964 5.780537 6.540181 6.021783 7.190675 5.882874 6.645503 7.140985 4.774041 5.465918 6.328472 3.948058 7.455738 5.228487 6.616511 7.364496 5.399343 3.445980 3.446095 2.181633 2.184095 7.571636 5.685765 1.095706 6.808040 7.479257 5.229120 6.927911 8.092584 7.630929 4.766714 8.035644 3.787170 5.925935 5.961687 8.523383 4.732613 7.186610 8.186626 4.778978 4.346700 4.352096 2.519801 2.515865 8.520008 5.320537 0.000000 9.094883 6.172158 6.226072 7.683052 8.469053 8.431299 8.186896 5.439857 8.638846 7.802587 7.777165 3.933533 7.242964 8.724693 7.895218 8.364173 3.441364 3.443402 5.925847 8.267147 5.812331 8.188718 2.182245 2.180592 7.054866 1.095818 7.911555 8.525930 9.516613 9.430691 7.994757 5.963602 9.154071 7.711979 8.473148 7.082125 9.294902 7.869889 8.685534 4.359464 4.340489 5.191824 9.273563 4.957275 9.155136 2.513762 2.512106 7.286505 0.000000 C23H23NOS 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 0 338.3171999999998 AuxInfo=1/0/N:16,25,26,14,15,21,22,23,24,9,10,19,20,17,18,5,11,6,7,13,12,4,8,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.3,25.1/rA:49SO1NCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s2s3;s7;s7;s1;s8;s11;s9;s10;s14s15;s12;s12;s13;s13;s19;s20;s17;s18;s21s22;s23s24;s4;s5;s5;s6;s6;s3;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1859967 0.1699470 0.1430916 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= 21321 NPrTT= 107567 LenC2= 18840 LenP2D= 57950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.64D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 306 306 306 306 306 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1416.43250233872 -1416.42794466531 0.004557673416 -1416.66101075111 -0.233066085805 -1415.88226705391 0.778743697198 -1416.78650551740 -0.904238463481 -1416.84674020073 -0.060234683338 -1416.85288346709 -0.006143266355 -1416.85317347161 -0.000290004524 -1416.85330581126 -0.000132339649 -1416.85331434052 -0.000008529260 -1416.85354813503 -0.000233794507 -1416.85355933047 -0.000011195443 -1416.85355163058 0.000007699893 -1416.85356042066 -0.000008790078 -1416.85356082402 -0.000000403366 -1416.85356082657 -0.000000002545 -1416.85356082672 -0.000000000150 -1416.85356082677 -0.000000000050 -1416.85356082673 0.000000000034 -1416.85356083 19 1.410369771667e+03 -8.130131031850e+03 2.894627870516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 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= 790000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 5.75D+02 8.28D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.63D+02 1.79D+00. 147 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 5.77D-01 5.84D-02. 147 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.98D-04 7.25D-04. 102 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 3.50D-08 1.82D-05. 9 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 3.86D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.49D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 702 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.068 6.608 224.859 13.903 21.232 279.193 490.466 25.231 384.487 27.813 55.035 603.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11029.200S 2017-11-15T13:39:17.000+01:00 -88.07599 -18.72746 -14.02240 -9.99736 -9.94978 -9.93303 -9.92769 -9.92462 -9.92378 -9.91840 -9.91768 -9.91754 -9.91675 -9.91675 -9.91664 -9.91606 -9.91480 -9.91460 -9.91289 -9.91189 -9.90872 -9.90813 -9.90732 -9.90583 -9.90551 -9.90525 -7.67667 -5.70025 -5.69517 -5.68559 -0.94040 -0.84464 -0.78898 -0.78569 -0.77867 -0.73853 -0.72027 -0.69511 -0.69037 -0.68388 -0.68299 -0.67520 -0.65919 -0.62487 -0.59534 -0.57476 -0.55627 -0.55376 -0.54793 -0.54091 -0.53184 -0.52508 -0.51376 -0.48610 -0.46771 -0.46267 -0.44232 -0.43515 -0.42204 -0.41763 -0.41607 -0.41090 -0.40478 -0.39871 -0.39227 -0.38950 -0.38394 -0.38160 -0.38139 -0.37426 -0.37304 -0.36276 -0.35063 -0.34989 -0.34497 -0.34206 -0.32608 -0.32229 -0.31806 -0.31785 -0.31308 -0.31097 -0.30802 -0.30473 -0.29696 -0.29636 -0.26555 -0.24064 -0.23423 -0.23269 -0.23048 -0.22800 -0.22234 -0.21622 -0.19999 -0.18918 -0.07130 -0.05441 -0.05054 -0.04475 -0.04154 -0.03861 0.00692 0.01562 0.01642 0.06039 0.07773 0.08334 0.08613 0.09016 0.09344 0.09597 0.10186 0.10895 0.11331 0.11698 0.12140 0.12792 0.12916 0.13173 0.13531 0.13667 0.13955 0.14493 0.14745 0.14850 0.15466 0.15731 0.16158 0.16536 0.17085 0.17742 0.17886 0.18573 0.19654 0.20352 0.21116 0.21920 0.22417 0.22646 0.23233 0.23495 0.23964 0.24714 0.25201 0.25504 0.26063 0.26547 0.27010 0.27370 0.27740 0.28365 0.28735 0.28965 0.29562 0.29795 0.31536 0.32051 0.32278 0.32538 0.32626 0.33468 0.33624 0.34187 0.34322 0.35073 0.35121 0.35635 0.35742 0.36179 0.36401 0.36941 0.37063 0.37521 0.37862 0.38182 0.38646 0.39184 0.39386 0.39854 0.40405 0.40678 0.40765 0.41650 0.41831 0.42517 0.42639 0.43179 0.43467 0.43749 0.44558 0.44932 0.46087 0.46168 0.46563 0.47713 0.47773 0.48190 0.49219 0.50566 0.51053 0.51451 0.52391 0.53104 0.54391 0.55022 0.55448 0.56067 0.58057 0.59124 0.59544 0.60508 0.61273 0.61400 0.61956 0.62275 0.62974 0.63756 0.64890 0.65311 0.66032 0.67410 0.68273 0.69100 0.69563 0.70441 0.71284 0.72835 0.73915 0.74469 0.76104 0.76420 0.78958 0.80215 0.83645 0.86885 0.88177 0.90183 0.90622 0.90901 0.91525 0.92640 0.93983 0.94342 0.95332 0.95776 0.97070 0.97655 0.97973 0.99290 1.00082 1.01220 1.02269 1.04709 1.04789 1.05919 1.07184 1.08436 1.09150 1.10788 1.11274 1.12697 1.14421 1.15707 1.17265 1.18221 1.19621 1.20770 1.21771 1.23673 1.26056 1.26592 1.29015 1.30951 1.33002 1.34691 1.36149 1.37403 1.41767 1.48588 1.50772 1.51776 1.54848 1.72350 5.16229 5.21023 5.25980 7.46909 22.29105 22.29903 22.32925 22.50148 22.51073 22.52630 22.54667 22.55232 22.55760 22.56265 22.59431 22.60373 22.63553 22.64713 22.65872 22.66349 22.67053 22.67883 22.68308 22.69858 22.76756 22.77619 22.78057 31.53506 41.57828 191.71145 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 S O 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 0.148881 -0.288193 -0.412411 0.026317 -0.632435 -0.735468 0.535564 0.147631 -0.397864 -0.448729 -0.837284 0.257101 0.492797 -0.230340 -0.233308 -0.244200 -0.372044 -0.343796 -0.432054 -0.353243 -0.217549 -0.234586 -0.223631 -0.249039 -0.257834 -0.230216 0.259345 0.251311 0.222184 0.256447 0.308450 0.340440 0.231108 0.247281 0.278176 0.266394 0.225732 0.225470 0.228622 0.274377 0.243286 0.260221 0.253597 0.236524 0.230785 0.231531 0.230719 0.232496 0.231440 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 S O N C C C C C C C C C C C C C C C C C C C C C C C 0.148881 -0.288193 -0.071972 0.285662 -0.158939 -0.170571 0.535564 0.147631 -0.166757 -0.201449 -0.292714 0.257101 0.492797 -0.004608 -0.007838 -0.015578 -0.097667 -0.100510 -0.171834 -0.099646 0.018975 -0.003801 0.007900 -0.018320 -0.025338 0.001224 0.00000 1.07781245e-01 1.23680693e-01 1.47234019e+00 2.67067733e+02 6.60788939e+00 2.24858792e+02 1.39027686e+01 2.12323419e+01 2.79192837e+02 -11.3878 -2.7262 -0.0019 -0.0013 0.0009 7.5256 14.2195 19.8871 21.9244 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1486 19.5547 21.9090 32.1315 35.0639 39.2520 51.8880 59.1943 70.6696 89.0092 112.2222 119.6894 153.0335 170.9323 200.0718 220.5775 225.5646 273.8815 290.4371 318.6629 337.1642 359.0549 390.9084 404.6891 405.0947 406.1038 423.5973 455.7776 483.4336 500.3089 505.9961 535.9712 554.8797 605.7096 613.0137 614.6001 617.0751 640.5747 660.8283 670.0274 691.5998 706.4781 707.2711 708.3895 752.7217 757.4357 792.5746 797.9072 813.0677 835.6340 840.3250 856.8348 858.2790 863.3435 866.4910 891.5236 926.0522 934.4848 941.1095 962.9241 979.0031 983.5717 986.9042 988.7815 989.7366 989.9548 995.6055 999.4649 1003.9701 1024.4520 1026.0877 1026.6348 1053.6739 1059.9028 1080.5710 1082.3190 1096.6491 1129.3113 1162.5727 1172.0073 1172.6059 1172.8459 1183.1814 1189.1557 1190.4836 1190.8871 1200.4832 1213.5620 1216.9311 1237.8373 1257.8471 1276.7413 1299.5608 1316.4777 1318.7741 1326.4924 1339.0773 1358.4287 1378.8438 1381.6244 1383.0844 1424.4980 1431.0854 1432.0763 1439.8775 1440.4052 1460.9521 1474.6135 1480.7464 1484.4695 1493.8221 1564.3013 1588.0164 1592.0581 1599.0814 1608.7094 1610.6709 1614.1909 2980.5824 2994.3283 3013.4890 3022.0244 3052.9355 3085.5672 3098.3397 3109.1035 3114.0385 3122.0364 3122.6187 3125.7374 3129.9199 3131.4426 3137.2381 3142.2034 3143.5740 3147.5319 3155.9317 3161.5783 3163.7074 3167.7057 3530.2937 5.8412 4.7325 5.3284 4.5280 3.9827 5.2943 4.8081 4.3000 5.1209 4.6746 4.9219 4.4720 6.6500 5.4552 5.1441 5.0404 3.5371 2.5247 3.7956 4.3458 2.4070 4.2045 3.5225 2.8371 2.8502 2.8695 4.1089 3.2512 3.7556 1.4792 2.5750 3.7523 5.0884 4.5306 6.2267 6.3775 6.2689 4.5944 5.8651 5.5974 4.6578 1.9326 1.8708 1.5752 1.7559 1.6259 2.3763 4.5834 3.0578 2.2980 3.5198 1.2693 1.2746 1.3985 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