Gaussian 09 GINC-KIMIK2023 CBGUSER 000280037 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.28389999999973 0 1 AuxInfo=1/0/N:23,25,24,22,21,20,13,15,9,8,18,12,6,11,19,10,7,17,16,14,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3/rA:52SOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s8;s9;s1s7;s10;s10;s3s12;s13;s4s14s15;s1;s17;s18;s17;s19;s20s21;s19;s3;s4;s6;s6;s7;s8;s8;s9;s9;s5;s11;s11;s12;s13;s2;s15;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30840.inp" -scrdir="/scratch/" chk=000280037.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 000280037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 32 16 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 11 17 7 38 14 24 16 25 6 8 33 7 26 27 11 28 9 29 30 10 31 32 12 13 34 35 14 36 15 37 16 16 39 18 20 19 40 21 23 22 41 22 42 43 44 45 46 47 48 49 50 51 52 1.8085 1.7629 1.4274 0.9835 1.3754 1.4486 1.3782 1.448 1.4928 1.4964 1.027 1.5469 1.1122 1.1118 1.5275 1.1193 1.5395 1.1109 1.1149 1.5039 1.1113 1.1082 1.4148 1.391 1.1099 1.1118 1.3869 1.0852 1.4089 1.0878 1.4353 1.3868 1.0861 1.397 1.394 1.4043 1.0895 1.4051 1.494 1.3988 1.0936 1.3967 1.0874 1.0899 1.1002 1.0994 1.0976 1.0933 1.0934 1.0983 1.0982 1.0933 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 11 7 14 16 6 6 8 5 5 5 7 7 26 2 2 2 6 6 11 5 5 5 9 9 29 8 8 8 10 10 31 9 9 12 1 1 1 7 7 34 10 10 14 10 10 15 3 3 12 13 13 16 4 4 14 1 1 18 17 17 19 18 18 21 17 17 22 19 19 22 20 20 21 19 19 19 44 44 45 3 3 3 47 47 48 4 4 4 50 50 51 1 2 3 4 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 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 17 38 24 25 8 33 33 7 26 27 26 27 27 6 11 28 11 28 28 9 29 30 29 30 30 10 31 32 31 32 32 12 13 13 7 34 35 34 35 35 14 36 36 15 37 37 12 16 16 16 39 39 14 15 15 18 20 20 19 40 40 21 23 23 22 41 41 22 42 42 21 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 107.1549 112.0235 117.1754 116.9107 111.8083 109.2303 109.5576 108.0778 109.776 113.8702 110.4776 108.7133 105.9176 108.7151 111.6569 101.5949 113.7113 110.6338 109.8661 108.8947 113.3875 108.2039 110.0946 109.6594 106.5225 110.3986 109.4696 110.6197 110.8123 110.4199 104.9981 119.3463 120.5619 120.0911 111.2562 106.0247 111.9223 110.4837 110.1421 106.8454 119.5231 119.3644 121.1124 120.8254 120.4321 118.7423 126.7524 113.0646 120.183 119.5503 119.2125 121.2371 113.1388 127.0343 119.827 114.9347 123.4734 121.581 119.224 120.9962 119.7796 119.6622 119.6436 120.6941 118.8569 121.219 119.9214 120.1207 120.0336 119.8457 120.5544 119.6173 119.8283 111.0243 111.4871 112.8354 107.1294 107.0444 107.0147 110.4549 110.4706 101.4261 112.0684 110.9755 110.9682 101.4399 110.4871 110.5077 110.9557 110.9433 112.0356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 11 11 38 38 38 24 24 14 14 14 25 25 16 16 16 8 8 8 33 33 33 6 6 6 33 33 33 5 5 5 26 26 26 27 27 27 2 2 2 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 8 8 31 31 32 32 9 9 13 13 9 9 12 12 10 10 36 36 10 10 37 37 3 3 12 12 13 13 39 39 1 1 20 20 1 1 18 18 17 17 40 40 18 18 23 23 18 18 18 21 21 21 17 17 41 41 19 19 42 42 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 17 17 7 7 7 14 14 24 24 24 16 16 25 25 25 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 7 34 35 18 20 6 11 28 12 16 47 48 49 14 15 50 51 52 7 26 27 7 26 27 9 29 30 9 29 30 2 11 28 2 11 28 2 11 28 1 34 35 1 34 35 1 34 35 10 31 32 10 31 32 10 31 32 12 13 12 13 12 13 14 36 14 36 15 37 15 37 3 16 3 16 16 39 16 39 4 15 4 15 4 14 4 14 19 40 19 40 22 41 22 41 21 23 21 23 22 42 22 42 44 45 46 44 45 46 21 43 21 43 20 43 20 43 94.5654 -145.2762 -29.1343 -172.2182 8.967 68.1562 -58.0963 -175.1433 0.4852 -179.5511 -62.5424 62.0171 179.7365 179.3284 -0.6968 -179.679 62.6017 -61.9651 165.7361 45.1764 -73.3661 -72.8346 166.6057 48.0632 179.1917 56.2579 -61.6724 57.9516 -64.9822 177.0875 164.2338 -70.7108 53.4819 -75.6458 49.4096 173.6023 40.1773 165.2327 -70.5747 48.8818 -68.6029 173.5887 -74.5856 167.9297 50.1213 160.8081 43.3234 -74.485 171.7792 49.5347 -65.6976 -63.3333 174.4222 59.1899 53.556 -68.6886 176.0791 81.7029 -98.0145 -156.8453 23.4374 -40.9373 139.3453 -179.8418 0.2242 -0.1231 179.9429 179.8609 -0.3196 0.1457 179.9652 -179.9903 0.0483 -0.0576 179.9811 -0.0918 179.8346 -179.9143 0.0121 0.0151 -179.9618 179.9815 0.0046 -179.9573 0.016 0.1178 -179.9088 -178.8807 0.9495 -0.0412 179.7889 178.9998 -1.5893 0.2614 179.6724 -0.1812 179.7153 179.9866 -0.117 0.181 -179.8218 -179.7143 0.2829 -64.9807 54.3865 174.8492 114.9146 -125.7181 -5.2554 -0.2604 179.68 -179.6792 0.2612 0.0422 -179.8982 -179.9551 0.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 108485 LenC2= 17626 LenP2D= 52737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.72D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00271 0.00296 0.00423 0.00449 0.00644 0.00845 0.01035 0.01056 0.01115 0.01159 0.01508 0.01555 0.01848 0.01894 0.01962 0.01974 0.01989 0.02013 0.02041 0.02050 0.02056 0.02084 0.02085 0.02104 0.02109 0.02116 0.02120 0.02139 0.02163 0.02202 0.02257 0.03925 0.04012 0.04122 0.04272 0.04892 0.05074 0.05310 0.05425 0.05537 0.06102 0.07195 0.07240 0.07480 0.08054 0.08981 0.08995 0.09279 0.09901 0.09939 0.10604 0.10612 0.11499 0.11641 0.12620 0.12887 0.12984 0.14202 0.15619 0.15979 0.15995 0.15998 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16012 0.16025 0.16031 0.16139 0.16286 0.16404 0.17126 0.17958 0.19641 0.21737 0.22052 0.22219 0.22344 0.22525 0.23276 0.23474 0.23620 0.23846 0.24225 0.24604 0.24996 0.25006 0.25017 0.25037 0.25433 0.25549 0.26516 0.27142 0.28184 0.28499 0.30347 0.30848 0.31713 0.32016 0.32146 0.32446 0.32462 0.32489 0.32561 0.32631 0.32754 0.32836 0.32874 0.33235 0.33655 0.33741 0.33785 0.33876 0.33921 0.34063 0.34423 0.34429 0.34435 0.34546 0.34829 0.34933 0.35023 0.35102 0.35141 0.35282 0.35393 0.38444 0.38605 0.39160 0.40983 0.41554 0.42042 0.42103 0.43230 0.43911 0.45204 0.45948 0.46081 0.46300 0.46545 0.46706 0.47527 0.49422 0.49834 0.51035 0.75704 RFO step: Lambda=-3.42161837D-08. 1 2 0.00053300 0.00000021 0.00000017 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 3.59092 3.49137 2.77751 1.88349 2.64645 2.76473 2.64686 2.76567 2.79952 2.80176 1.94965 2.91791 2.09513 2.10629 2.91452 2.09549 2.92778 2.11096 2.09194 2.87463 2.09011 2.09724 2.68663 2.66430 2.08273 2.08163 2.66597 2.07009 2.67621 2.07219 2.70824 2.66622 2.06740 2.67514 2.67230 2.67883 2.07359 2.68040 2.87204 2.67136 2.07570 2.66966 2.07168 2.07258 2.09112 2.08945 2.08519 2.09390 2.09387 2.07833 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1.93284 1.93967 1.89021 1.98023 1.91040 1.87232 1.86909 1.92187 1.93987 1.80820 2.00149 1.90225 1.87918 1.93219 1.96731 1.88526 1.90822 1.90842 1.86031 1.96152 1.88544 1.89695 1.93022 1.92283 1.86373 2.10078 2.11453 2.06739 1.96314 1.81061 1.90305 1.91537 1.95278 1.91341 2.11817 2.07449 2.09050 2.11103 2.08878 2.08336 2.17933 2.01673 2.08712 2.10391 2.08283 2.09643 2.02181 2.18262 2.07874 2.01105 2.16880 2.10333 2.10943 2.08994 2.08377 2.06880 2.09871 2.11558 2.06970 2.12210 2.09133 2.10038 2.08744 2.09537 2.11465 2.07766 2.09085 1.94172 1.94444 1.94314 1.86961 1.87887 1.88272 1.94491 1.94505 1.83245 1.91144 1.91427 1.91423 1.83170 1.94490 1.94487 1.91499 1.91484 1.91108 1.78390 -2.43065 -0.39283 2.87463 -0.26851 1.28211 -0.95538 -2.96891 -0.00420 3.14137 -1.06855 1.07246 -3.13963 3.13807 0.00241 -3.14128 1.07042 -1.06999 3.09359 0.99455 -1.07799 -0.98484 -3.08388 1.12677 -3.11523 1.02441 -1.02623 0.96041 -1.18314 3.04941 2.95001 -1.12999 0.97759 -1.24614 0.95705 3.06463 0.77613 2.97931 -1.19629 0.91918 -1.08684 3.06833 -1.27466 3.00250 0.87449 2.88829 0.88226 -1.24575 3.10551 0.97126 -1.04475 -1.00018 -3.13443 1.13274 1.03046 -1.10378 -3.11979 1.44208 -1.66544 -2.73241 0.44325 -0.67611 2.49955 -3.10620 0.04324 0.00224 -3.13151 3.10546 -0.04062 -0.00270 3.13440 -3.13725 0.00022 -0.00358 3.13389 0.00071 3.13725 -3.13640 0.00014 -0.00043 3.13561 -3.13827 -0.00223 3.13727 0.00178 0.00077 -3.13471 3.13604 -0.01549 -0.00406 3.12759 3.13667 -0.01514 -0.00655 3.12482 0.00945 3.13618 -3.12224 0.00449 -0.00426 3.13635 -3.13084 0.00977 -1.13957 0.94534 3.04784 1.98675 -2.21153 -0.10902 0.01179 -3.13769 -3.11976 0.01394 -0.00643 -3.14007 3.13615 0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000008 0.002257 0.000533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.116558e-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 R52 R53 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 11 17 7 38 14 24 16 25 6 8 33 7 26 27 11 28 9 29 30 10 31 32 12 13 34 35 14 36 15 37 16 16 39 18 20 19 40 21 23 22 41 22 42 43 44 45 46 47 48 49 50 51 52 1.9002 1.8476 1.4698 0.9967 1.4004 1.463 1.4007 1.4635 1.4814 1.4826 1.0317 1.5441 1.1087 1.1146 1.5423 1.1089 1.5493 1.1171 1.107 1.5212 1.106 1.1098 1.4217 1.4099 1.1021 1.1016 1.4108 1.0954 1.4162 1.0966 1.4331 1.4109 1.094 1.4156 1.4141 1.4176 1.0973 1.4184 1.5198 1.4136 1.0984 1.4127 1.0963 1.0968 1.1066 1.1057 1.1034 1.108 1.108 1.0998 1.0998 1.108 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 11 7 14 16 6 6 8 5 5 5 7 7 26 2 2 2 6 6 11 5 5 5 9 9 29 8 8 8 10 10 31 9 9 12 1 1 1 7 7 34 10 10 14 10 10 15 3 3 12 13 13 16 4 4 14 1 1 18 17 17 19 18 18 21 17 17 22 19 19 22 20 20 21 19 19 19 44 44 45 3 3 3 47 47 48 4 4 4 50 50 51 1 2 3 4 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 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 17 38 24 25 8 33 33 7 26 27 26 27 27 6 11 28 11 28 28 9 29 30 29 30 30 10 31 32 31 32 32 12 13 13 7 34 35 34 35 35 14 36 36 15 37 37 12 16 16 16 39 39 14 15 15 18 20 20 19 40 40 21 23 23 22 41 41 22 42 42 21 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 105.242 107.0687 117.1902 116.9669 114.4873 111.0505 110.7457 111.1299 108.2978 113.4591 109.4564 107.2827 107.0934 110.1257 111.1365 103.5948 114.6816 108.982 107.6785 110.706 112.7175 108.0181 109.3351 109.3408 106.5895 112.3853 108.024 108.6835 110.5957 110.1807 106.7804 120.3675 121.1509 118.4536 112.4792 103.7328 109.0323 109.7346 111.902 109.6331 121.3601 118.8623 119.7761 120.9543 119.6719 119.3733 124.8617 115.553 119.5849 120.5435 119.3413 120.1146 115.8438 125.052 119.1033 115.222 124.2617 120.5162 120.8573 119.7496 119.3908 118.5351 120.2468 121.2126 118.584 121.5848 119.8285 120.3434 119.602 120.0546 121.1597 119.0428 119.7959 111.2503 111.4095 111.3354 107.1212 107.6518 107.8705 111.4364 111.4433 104.9929 109.5179 109.6769 109.677 104.9492 111.4337 111.4337 109.7192 109.7113 109.4992 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 11 11 38 38 38 24 24 14 14 14 25 25 16 16 16 8 8 8 33 33 33 6 6 6 33 33 33 5 5 5 26 26 26 27 27 27 2 2 2 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 8 8 31 31 32 32 9 9 13 13 9 9 12 12 10 10 36 36 10 10 37 37 3 3 12 12 13 13 39 39 1 1 20 20 1 1 18 18 17 17 40 40 18 18 23 23 18 18 18 21 21 21 17 17 41 41 19 19 42 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 11 11 11 17 17 7 7 7 14 14 24 24 24 16 16 25 25 25 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 7 34 35 18 20 6 11 28 12 16 47 48 49 14 15 50 51 52 7 26 27 7 26 27 9 29 30 9 29 30 2 11 28 2 11 28 2 11 28 1 34 35 1 34 35 1 34 35 10 31 32 10 31 32 10 31 32 12 13 12 13 12 13 14 36 14 36 15 37 15 37 3 16 3 16 16 39 16 39 4 15 4 15 4 14 4 14 19 40 19 40 22 41 22 41 21 23 21 23 22 42 22 42 44 45 46 44 45 46 21 43 21 43 20 43 20 102.2129 -139.2775 -22.5219 164.7138 -15.377 73.3618 -54.8435 -170.213 -0.2055 180.0178 -61.2641 61.4084 -179.926 179.7818 0.1203 -179.9599 61.3551 -61.2843 177.2485 56.9894 -61.76 -56.4269 -176.686 64.5646 -178.4888 58.6929 -58.8018 55.0288 -67.7895 174.7158 169.0074 -64.7602 56.0039 -71.422 54.8104 175.5745 44.4513 170.6837 -68.5522 52.6982 -62.2239 175.8412 -73.0098 172.0681 50.1332 165.5108 50.5887 -71.3462 177.9524 55.6704 -59.8304 -57.286 -179.5681 64.9311 59.0627 -63.2194 -178.7202 82.6084 -95.4359 -156.5773 25.3783 -38.7565 143.1992 -177.9683 2.4847 0.1281 -179.4189 177.9227 -2.3261 -0.1581 179.593 -179.752 0.0164 -0.2091 179.5592 0.0435 179.7533 -179.7083 0.0014 -0.0258 179.6571 -179.8151 -0.1323 179.7547 0.1033 0.0472 -179.6041 179.6785 -0.8899 -0.2344 179.1972 179.7222 -0.87 -0.3731 179.0347 0.5417 179.6916 -178.8919 0.2579 -0.2438 179.698 -179.3851 0.5567 -65.2722 54.1842 174.6491 113.8545 -126.6891 -6.2242 0.6739 -179.778 -178.7446 0.8035 -0.3679 -179.9127 179.6905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:23,25,24,22,21,20,13,15,9,8,18,12,6,11,19,10,7,17,16,14,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3/rA:52SOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s8;s9;s1s7;s10;s10;s3s12;s13;s4s14s15;s1;s17;s18;s17;s19;s20s21;s19;s3;s4;s6;s6;s7;s8;s8;s9;s9;s5;s11;s11;s12;s13;s2;s15;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2829335 0.0911335 0.0746858 -9.95460 -9.95256 -9.95184 -9.94435 -9.94280 -9.93152 -9.92188 -9.91676 -9.91532 -9.91292 -9.90236 -9.90173 -9.89993 -9.89861 -9.89739 -9.89582 -9.89495 -9.89411 -9.89169 -9.88805 -7.69120 -5.71431 -5.70802 -5.70080 -0.98531 -0.96516 -0.93455 -0.82360 -0.79723 -0.77895 -0.74957 -0.71557 -0.70269 -0.69124 -0.68474 -0.66805 -0.64510 -0.63949 -0.62252 -0.61446 -0.59130 -0.55367 -0.54820 -0.54458 -0.54369 -0.51753 -0.50544 -0.48247 -0.46491 -0.45474 -0.44817 -0.44353 -0.43341 -0.42643 -0.42206 -0.42005 -0.41248 -0.40631 -0.40351 -0.39726 -0.39610 -0.38564 -0.38183 -0.37744 -0.37697 -0.36470 -0.36143 -0.35844 -0.34661 -0.34186 -0.33735 -0.33452 -0.32840 -0.32341 -0.31847 -0.31521 -0.30656 -0.30224 -0.29324 -0.28261 -0.27704 -0.27637 -0.26676 -0.26436 -0.25938 -0.25696 -0.21945 -0.21398 -0.20665 -0.18510 -0.18015 -0.17000 -0.03808 -0.02762 -0.02108 -0.01539 0.03060 0.03873 0.04640 0.05560 0.06970 0.07229 0.08007 0.09190 0.09398 0.09651 0.09945 0.10171 0.10733 0.11075 0.11548 0.12405 0.12536 0.12753 0.13518 0.13950 0.14109 0.14834 0.15452 0.16017 0.16369 0.16781 0.16886 0.17422 0.17867 0.18058 0.18100 0.18172 0.18330 0.18490 0.18700 0.19420 0.20340 0.20521 0.21037 0.21916 0.22301 0.22585 0.22706 0.23000 0.23470 0.24248 0.24974 0.25228 0.25716 0.26680 0.27269 0.27672 0.28584 0.28933 0.29532 0.30158 0.30267 0.31073 0.31466 0.31662 0.32244 0.32513 0.33093 0.33489 0.33735 0.33947 0.34646 0.35140 0.35939 0.36352 0.37202 0.37591 0.38325 0.38686 0.39038 0.39578 0.39756 0.40280 0.40470 0.41455 0.41678 0.42147 0.42535 0.43296 0.43752 0.44248 0.44727 0.44954 0.45651 0.45941 0.46494 0.46995 0.47831 0.48563 0.48842 0.50104 0.51443 0.52418 0.53415 0.55000 0.55634 0.55993 0.57413 0.58539 0.59774 0.61492 0.62387 0.63038 0.64243 0.64842 0.65427 0.65831 0.66712 0.67700 0.68751 0.70511 0.71571 0.72732 0.73433 0.75712 0.76524 0.78663 0.79654 0.80405 0.81345 0.83061 0.84849 0.85335 0.85850 0.87466 0.87695 0.88462 0.90239 0.90669 0.91179 0.92330 0.94545 0.95555 0.95962 0.96954 0.98012 0.99553 1.01158 1.02709 1.02875 1.04023 1.04686 1.05507 1.06190 1.06534 1.06997 1.07099 1.07531 1.07716 1.08686 1.09125 1.10802 1.10982 1.12732 1.13303 1.15272 1.16536 1.17339 1.19041 1.20361 1.22802 1.26508 1.27696 1.28353 1.29416 1.31365 1.32491 1.35505 1.36071 1.40484 1.44515 1.49261 1.50456 1.56800 1.71328 1.79483 1.82567 5.16224 5.18003 5.29048 7.53273 22.31182 22.31362 22.48376 22.52333 22.52682 22.54840 22.55507 22.57129 22.58747 22.60540 22.62485 22.63952 22.64490 22.67111 22.68942 22.69477 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -2.3124 -0.7485 -0.0562 2.4312 -174.0087 -141.3853 -152.6069 -5.6452 0.2240 -5.3849 -18.0084 14.6150 3.3934 -5.6452 0.2240 -5.3849 -194.3166 -40.5376 17.7139 -159.5791 -69.3387 -0.3283 -1.6269 -16.2811 -2.8603 -47.3277 -13837.9433 -3863.1508 -1491.8669 1.6741 -884.3392 -135.6399 363.3837 -821.3560 473.8367 -2671.7333 -2345.2068 -829.2013 121.0669 -287.2029 24.0427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:23,25,24,22,21,20,13,15,9,8,18,12,6,11,19,10,7,17,16,14,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3/rA:52SOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s8;s9;s1s7;s10;s10;s3s12;s13;s4s14s15;s1;s17;s18;s17;s19;s20s21;s19;s3;s4;s6;s6;s7;s8;s8;s9;s9;s5;s11;s11;s12;s13;s2;s15;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2703968 0.0825772 0.0655794 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= 296 296 296 296 296 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 21736 NPrTT= 108485 LenC2= 17143 LenP2D= 51062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.93D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 292 292 292 293 293 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1454.80356019577 -1454.92503142426 -0.121471228489 -1455.22561043982 -0.300579015553 -1455.23358706191 -0.007976622092 -1455.27135276948 -0.037765707575 -1455.27417375513 -0.002820985644 -1455.27432433953 -0.000150584404 -1455.27435310301 -0.000028763478 -1455.27493610215 -0.000582999138 -1455.27494448397 -0.000008381824 -1455.27494138840 0.000003095572 -1455.27494535426 -0.000003965865 -1455.27494544339 -0.000000089127 -1455.27494544529 -0.000000001905 -1455.27494544552 -0.000000000224 -1455.27494544552 0.000000000000 -1455.27494544554 -0.000000000019 -1455.27494545 17 1.450088674769e+03 -7.988013796245e+03 2.793785530737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. -9.09775303e-01 -2.94483640e-01 -2.21264223e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 8 8 8 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 1 1 1 1 0.038084853 -0.000011853 0.014291369 0.020266452 0.022691425 0.013510505 -0.007104957 0.000583998 0.002803189 -0.005941384 0.000469610 0.002240535 -0.006223350 -0.007567716 0.019179742 0.000616689 -0.001013151 -0.012034167 -0.011191326 0.010385081 -0.001539050 0.009492038 -0.002967932 -0.008302321 0.002836668 -0.001031562 -0.004739628 0.003602806 0.008769566 -0.006249703 -0.006361888 0.008691629 -0.031660311 0.005568333 0.000210053 -0.001627100 -0.000226664 -0.007317200 -0.000906355 -0.004925190 -0.015370495 -0.000582651 0.004855245 -0.008024341 -0.002892509 -0.002345187 0.015475647 0.004602381 -0.004694221 -0.001593217 -0.000645448 -0.004426870 -0.006556564 0.003339195 -0.000337000 -0.002828361 0.003650709 -0.007305187 0.002076882 -0.009924724 -0.003936762 -0.004021403 0.000891526 -0.006819501 0.000109959 -0.007171817 0.001354705 -0.007810302 0.009556202 -0.012746181 -0.006509839 0.003712005 -0.011364827 0.006963358 0.006128984 0.000319697 0.001051469 -0.004803398 0.000727182 0.002274485 -0.001256214 -0.005291611 -0.008721275 0.001093384 -0.001243964 0.002842582 0.001607706 -0.000131651 0.005506014 -0.003281805 0.000351546 -0.000219871 0.005033435 0.000417869 0.002487853 0.002355188 0.000125430 0.003336869 -0.004182804 -0.002790083 -0.000146813 0.004381842 0.004336407 0.002817869 0.003988684 0.000486680 0.006613525 0.000563295 0.004912319 -0.001383944 -0.003300046 -0.000551736 -0.009259236 0.002803459 -0.001494242 -0.005555362 -0.000761693 0.003934113 0.000912236 0.002501993 -0.001790990 0.000053948 0.000406996 -0.003725666 -0.003865570 0.001891886 -0.003409182 0.000162673 -0.002570023 0.003661756 -0.002673007 0.000381422 0.001535742 0.001867496 0.003808062 -0.003835288 -0.001533078 -0.000936415 0.006067040 0.005680699 0.004920535 0.001998234 0.007762093 -0.005224416 0.000648885 0.008327173 0.001530043 -0.001259765 -0.008224375 -0.001358080 0.004643318 -0.008166241 0.002427868 0.000630663 -0.005751487 -0.007651464 0.038084853 0.007181273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1455.29513561196 -1455.29540574390 -0.000270131940 -1455.29540633113 -0.000000587231 -1455.29566268662 -0.000256355491 -1455.29566875941 -0.000006072788 -1455.29566687246 0.000001886950 -1455.29566956965 -0.000002697188 -1455.29566965011 -0.000000080466 -1455.29566965057 -0.000000000461 -1455.29566965075 -0.000000000175 -1455.29566965079 -0.000000000038 -1455.29566965 11 1.448892831233e+03 -7.862085113863e+03 2.731433720148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.089962 -18.788908 -18.787782 -18.755615 -13.992891 -9.961850 -9.960351 -9.959539 -9.948941 -9.947705 -9.937842 -9.929676 -9.924032 -9.921987 -9.917524 -9.910225 -9.906242 -9.904355 -9.903775 -9.902957 -9.902456 -9.900343 -9.899371 -9.898970 -9.892763 -7.691028 -5.714343 -5.708881 -5.700686 -0.973808 -0.956990 -0.926839 -0.830976 -0.783376 -0.775755 -0.733462 -0.714423 -0.697498 -0.687010 -0.680657 -0.665840 -0.643881 -0.637860 -0.619534 -0.615252 -0.593109 -0.558104 -0.545955 -0.543948 -0.539453 -0.518956 -0.505200 -0.481461 -0.458701 -0.453005 -0.447748 -0.442417 -0.435357 -0.425247 -0.415887 -0.414573 -0.406678 -0.405483 -0.403263 -0.397794 -0.394969 -0.386913 -0.383724 -0.375430 -0.373281 -0.364672 -0.363586 -0.359949 -0.347190 -0.342063 -0.340214 -0.331802 -0.326112 -0.324622 -0.321563 -0.318499 -0.304751 -0.301419 -0.298019 -0.283328 -0.279800 -0.274509 -0.272167 -0.268373 -0.265777 -0.250173 -0.221104 -0.216988 -0.208341 -0.187615 -0.183450 -0.174244 -0.039000 -0.032301 -0.028289 -0.021731 0.004641 0.015491 0.029682 0.049268 0.060962 0.064432 0.075108 0.088307 0.090369 0.093316 0.096557 0.101685 0.103605 0.106578 0.107751 0.117738 0.122449 0.123749 0.132688 0.134440 0.141628 0.143215 0.150975 0.157238 0.157843 0.165727 0.166568 0.169193 0.169678 0.171129 0.174802 0.176230 0.180277 0.182723 0.183816 0.187506 0.197877 0.202079 0.205079 0.210443 0.217012 0.221074 0.227355 0.230661 0.233646 0.239419 0.242437 0.249223 0.255581 0.257544 0.267736 0.273575 0.283365 0.284010 0.289734 0.298113 0.298216 0.302173 0.305015 0.310412 0.312204 0.319971 0.325341 0.329509 0.332604 0.339480 0.340016 0.343270 0.346958 0.359759 0.364043 0.368021 0.377835 0.380939 0.386614 0.389567 0.392586 0.396034 0.399613 0.409824 0.413457 0.414678 0.422106 0.423844 0.426962 0.431932 0.434215 0.437593 0.442880 0.448303 0.457481 0.462056 0.465579 0.477118 0.484071 0.486174 0.498324 0.508312 0.523962 0.532654 0.540350 0.543736 0.558497 0.584708 0.593599 0.597777 0.607728 0.616931 0.626487 0.636524 0.645594 0.650250 0.661420 0.667548 0.683429 0.700224 0.713616 0.722716 0.733663 0.748117 0.751628 0.775240 0.779464 0.789073 0.815348 0.832793 0.839549 0.840667 0.850366 0.857208 0.861994 0.880905 0.888659 0.892951 0.905111 0.920291 0.947965 0.956745 0.961246 0.969041 0.976869 0.991107 1.004516 1.023276 1.026020 1.032136 1.040760 1.046007 1.048576 1.050070 1.050933 1.060684 1.068866 1.079181 1.081678 1.095568 1.097843 1.120501 1.126834 1.138096 1.152250 1.158484 1.163056 1.167860 1.198447 1.209596 1.241375 1.261276 1.266628 1.277339 1.297482 1.327861 1.340620 1.381356 1.400025 1.440634 1.497203 1.512105 1.585802 1.701731 1.786183 1.805145 5.156415 5.164195 5.287261 7.495169 22.300028 22.305101 22.475038 22.513359 22.519143 22.541173 22.556090 22.569797 22.574138 22.597178 22.617030 22.632521 22.633727 22.661971 22.680660 22.688046 22.700144 22.718408 22.793775 22.808775 31.510179 41.508812 41.559114 41.570049 191.753256 121.096085 29.116330 29.116362 29.118495 22.049147 15.955806 15.955727 15.960091 15.958233 15.958248 15.955713 15.956597 15.958764 15.957766 15.956743 15.955419 15.955392 15.954508 15.954130 15.953527 15.956373 15.955164 15.954567 15.953955 15.956102 18.392793 17.452443 17.461361 17.472290 2.481484 2.601510 2.486831 1.758060 1.525914 1.555272 1.732729 1.585211 1.572237 1.641625 1.650860 1.611882 1.706289 1.662098 1.512177 1.737040 1.665221 1.467261 1.468529 1.512607 1.448291 1.554830 1.705694 1.458203 1.074675 1.591910 1.397991 1.335828 1.204089 1.356652 1.274414 1.165228 1.286225 1.145361 1.181413 1.271996 1.351155 1.238509 1.487388 1.375017 0.924682 1.378608 1.349796 1.290912 1.230847 1.160717 1.166194 1.390860 1.355703 1.310034 1.389610 1.200360 1.544494 1.389375 1.367619 2.057845 1.843274 1.747892 1.894144 2.227220 1.524147 1.355357 2.105998 1.321259 1.510056 1.685680 1.653408 1.832485 1.364577 1.483483 1.553144 1.654892 2.055708 2.128935 1.914962 1.505540 1.406558 1.682597 1.478983 1.315903 1.146814 1.159917 1.441758 1.266735 1.248814 1.580651 1.335934 1.228997 1.300164 1.424016 1.360460 1.374472 1.298353 1.310494 1.353096 1.291419 1.200780 1.472347 1.308296 1.581021 1.305732 1.216139 1.324320 1.441823 1.132375 1.228205 1.397246 1.434205 1.660098 1.798819 1.598795 1.312615 1.331122 1.447481 1.533438 1.207371 1.343440 1.224318 1.722501 1.470445 1.410384 1.408762 1.411267 1.467599 1.490033 1.698487 1.421757 1.637618 1.634097 1.851992 1.451260 1.458726 1.629802 1.676440 1.389083 1.562857 1.839112 1.612540 1.649667 1.587442 1.552161 1.506733 1.800186 1.622492 1.794400 2.157589 2.249441 2.089441 2.036955 2.206810 2.165332 1.786394 1.744932 2.096190 1.902996 2.199644 2.123633 2.351119 1.770273 1.997182 2.096648 2.056243 2.071862 1.839971 1.624701 1.717708 1.825969 1.996193 1.681457 1.917472 2.032985 1.912222 2.402648 2.291383 2.066405 2.116755 2.719284 2.742018 2.500284 2.453407 2.868429 2.688218 2.538679 2.199983 2.389845 2.173496 2.106821 2.231725 2.278630 2.325563 2.406443 2.433235 2.600609 2.514627 2.429661 2.360069 2.644135 2.760328 2.859512 2.569303 2.797566 2.929206 2.849782 2.753171 2.969089 2.945120 2.985731 2.830465 2.969804 2.989451 2.888373 2.952589 3.033799 2.918532 3.009253 2.867132 2.751833 2.916393 2.745704 2.675361 2.638493 2.568481 2.650730 2.731784 2.609837 2.770545 2.764310 2.877071 2.675387 2.707686 2.741624 2.739094 3.005032 2.679236 2.933785 2.813778 2.800028 2.738985 2.788951 2.844217 2.633794 2.728054 2.771697 2.843091 2.867280 2.843698 3.025038 3.081869 3.107049 3.021728 3.737900 4.774489 5.334521 5.440836 13.846727 13.876823 13.873536 29.789118 57.408718 57.408097 57.412153 57.390451 57.391947 57.411408 57.412371 57.406049 57.403119 57.406107 57.401757 57.378012 57.394403 57.389501 57.394969 57.386810 57.396092 57.398051 57.383371 57.385326 80.071780 105.849506 105.842542 105.840322 495.310022 1.448892831233D+03 PT13790.300S 2018-03-22T00:27:38.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74100 1.22741 0.97714 1.00766 1.06644 0.86113 1.79918 1.79739 1.80155 0.21070 0.21068 0.21011 0.71184 0.69195 0.74423 0.57660 0.53040 0.62439 1.13227 0.85956 0.94060 0.88999 1.24560 1.17800 1.04633 0.46506 0.41064 0.25980 1.13230 0.85935 0.94681 0.89242 1.15374 1.03348 1.25856 0.34601 0.18246 0.42700 1.13230 0.85935 0.94705 0.89133 1.11186 1.04795 1.28479 0.30738 0.19550 0.45278 1.15947 0.83087 0.83959 0.79760 0.94353 1.05835 1.01227 0.16707 0.23300 0.26185 1.17435 0.81418 0.73022 0.64905 0.83675 0.94951 0.84199 0.05566 0.25605 0.12154 1.17447 0.81403 0.74701 0.49951 0.83131 0.89120 0.81720 0.02217 0.14091 0.13098 1.17437 0.81418 0.73238 0.63969 0.80161 0.92658 0.88939 0.04431 0.25024 0.11562 1.17423 0.81413 0.72051 0.69482 0.88559 0.91862 0.88325 0.13091 0.21948 0.15253 1.17434 0.81394 0.75265 0.37690 0.88772 0.91455 0.80316 -0.14057 -0.25346 0.10494 1.17426 0.81416 0.71844 0.78682 0.94698 0.86043 0.87424 0.26975 0.13542 0.14761 1.17425 0.81399 0.74131 0.54403 0.89761 0.93202 0.83824 0.10912 0.23219 0.27104 1.17432 0.81400 0.74603 0.55388 0.90443 0.91738 0.81842 0.17963 0.09737 0.25789 1.17436 0.81387 0.77181 0.29934 0.84103 0.90236 0.82406 0.05518 -0.05157 0.16714 1.17427 0.81409 0.74520 0.50802 0.90052 0.93415 0.82505 0.03435 0.17056 0.24123 1.17435 0.81392 0.77105 0.31130 0.80724 0.91047 0.85243 0.02939 -0.02535 0.17477 1.17435 0.81391 0.74890 0.60982 0.87287 0.84783 0.90194 0.00107 0.13549 0.07239 1.17430 0.81399 0.74514 0.55839 0.90788 0.86215 0.87743 0.21184 0.10341 0.17137 1.17440 0.81402 0.76164 0.35125 0.88800 0.84064 0.85872 -0.15151 -0.01075 -0.01720 1.17429 0.81402 0.74853 0.51235 0.88059 0.88107 0.88666 -0.05016 0.12861 0.19285 1.17435 0.81406 0.75087 0.53479 0.89556 0.86680 0.87187 0.17637 0.22854 0.15816 1.17438 0.81403 0.75632 0.51682 0.90006 0.84694 0.87344 0.14741 0.08038 0.12742 1.17416 0.81430 0.72465 0.72407 0.93692 0.91155 0.90215 0.25281 0.20024 0.17948 1.17432 0.81427 0.75159 0.67970 0.98359 0.70854 0.96107 0.22206 0.06085 0.18328 1.17432 0.81427 0.75157 0.67909 0.96807 0.71587 0.96939 0.21893 0.06258 0.18652 0.51183 0.25503 0.51258 0.24943 0.51323 0.26689 0.51673 0.26995 0.51280 0.23434 0.51018 0.26493 0.51412 0.28808 0.51050 0.24606 0.50565 0.20700 0.50186 0.23036 0.51987 0.22658 0.52027 0.25460 0.48421 0.17596 0.51944 0.23548 0.51746 0.22840 0.51403 0.21516 0.52009 0.23967 0.51942 0.25353 0.50999 0.25577 0.51088 0.25839 0.51369 0.25939 0.51743 0.26206 0.51732 0.26183 0.51384 0.23989 0.51412 0.24066 0.51738 0.26285 0.51718 0.26207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 S O O O 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 H H H H 0.210185 -0.427831 -0.232127 -0.230292 -0.303604 -0.429280 -0.068809 -0.388364 -0.594077 0.565821 -0.728105 -0.553817 -0.463336 0.202413 -0.347436 0.180436 -0.178581 -0.425904 0.490779 -0.168818 -0.471374 -0.237194 -0.820318 -0.539272 -0.540632 0.233137 0.237989 0.219883 0.213327 0.252862 0.224890 0.197797 0.243432 0.287345 0.267781 0.253548 0.225128 0.339840 0.245082 0.254145 0.270812 0.240243 0.227047 0.234244 0.230730 0.226920 0.220505 0.220843 0.246275 0.245216 0.219772 0.220744 0.00000 -9.96185 -9.96035 -9.95954 -9.94894 -9.94771 -9.93784 -9.92968 -9.92403 -9.92199 -9.91752 -9.91022 -9.90624 -9.90436 -9.90377 -9.90296 -9.90246 -9.90034 -9.89937 -9.89897 -9.89276 -7.69103 -5.71434 -5.70888 -5.70069 -0.97381 -0.95699 -0.92684 -0.83098 -0.78338 -0.77575 -0.73346 -0.71442 -0.69750 -0.68701 -0.68066 -0.66584 -0.64388 -0.63786 -0.61953 -0.61525 -0.59311 -0.55810 -0.54596 -0.54395 -0.53945 -0.51896 -0.50520 -0.48146 -0.45870 -0.45300 -0.44775 -0.44242 -0.43536 -0.42525 -0.41589 -0.41457 -0.40668 -0.40548 -0.40326 -0.39779 -0.39497 -0.38691 -0.38372 -0.37543 -0.37328 -0.36467 -0.36359 -0.35995 -0.34719 -0.34206 -0.34021 -0.33180 -0.32611 -0.32462 -0.32156 -0.31850 -0.30475 -0.30142 -0.29802 -0.28333 -0.27980 -0.27451 -0.27217 -0.26837 -0.26578 -0.25017 -0.22110 -0.21699 -0.20834 -0.18762 -0.18345 -0.17424 -0.03900 -0.03230 -0.02829 -0.02173 0.00464 0.01549 0.02968 0.04927 0.06096 0.06443 0.07511 0.08831 0.09037 0.09332 0.09656 0.10168 0.10361 0.10658 0.10775 0.11774 0.12245 0.12375 0.13269 0.13444 0.14163 0.14322 0.15097 0.15724 0.15784 0.16573 0.16657 0.16919 0.16968 0.17113 0.17480 0.17623 0.18028 0.18272 0.18382 0.18751 0.19788 0.20208 0.20508 0.21044 0.21701 0.22107 0.22735 0.23066 0.23365 0.23942 0.24244 0.24922 0.25558 0.25754 0.26774 0.27357 0.28337 0.28401 0.28973 0.29811 0.29822 0.30217 0.30501 0.31041 0.31220 0.31997 0.32534 0.32951 0.33260 0.33948 0.34002 0.34327 0.34696 0.35976 0.36404 0.36802 0.37784 0.38094 0.38661 0.38957 0.39259 0.39603 0.39961 0.40982 0.41346 0.41468 0.42211 0.42384 0.42696 0.43193 0.43421 0.43759 0.44288 0.44830 0.45748 0.46206 0.46558 0.47712 0.48407 0.48617 0.49832 0.50831 0.52396 0.53265 0.54035 0.54374 0.55850 0.58471 0.59360 0.59778 0.60773 0.61693 0.62649 0.63652 0.64559 0.65025 0.66142 0.66755 0.68343 0.70022 0.71362 0.72272 0.73366 0.74812 0.75163 0.77524 0.77946 0.78907 0.81535 0.83279 0.83955 0.84067 0.85037 0.85721 0.86199 0.88091 0.88866 0.89295 0.90511 0.92029 0.94797 0.95674 0.96125 0.96904 0.97687 0.99111 1.00452 1.02328 1.02602 1.03214 1.04076 1.04601 1.04858 1.05007 1.05093 1.06068 1.06887 1.07918 1.08168 1.09557 1.09784 1.12050 1.12683 1.13810 1.15225 1.15848 1.16306 1.16786 1.19845 1.20960 1.24138 1.26128 1.26663 1.27734 1.29748 1.32786 1.34062 1.38136 1.40003 1.44063 1.49720 1.51210 1.58580 1.70173 1.78618 1.80515 5.15642 5.16419 5.28726 7.49517 22.30003 22.30510 22.47504 22.51336 22.51914 22.54117 22.55609 22.56980 22.57414 22.59718 22.61703 22.63252 22.63373 22.66197 22.68066 22.68805 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18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74104 1.22734 0.97803 1.00749 1.07135 0.87628 1.80161 1.79339 1.80026 0.21072 0.21151 0.21093 0.73617 0.63690 0.71886 0.71833 0.46641 0.66405 1.13237 0.85945 0.94732 0.91189 1.26295 1.13652 1.03301 0.48135 0.39789 0.26958 1.13234 0.85934 0.94757 0.90209 1.14530 0.97979 1.30155 0.35334 0.15373 0.46707 1.13234 0.85934 0.94779 0.90040 1.07522 1.06013 1.29096 0.28944 0.22646 0.45683 1.15937 0.83099 0.83098 0.77948 0.96250 1.12328 0.95269 0.18495 0.33551 0.17328 1.17434 0.81421 0.73140 0.62970 0.84870 0.93963 0.84403 0.06041 0.23511 0.11416 1.17448 0.81404 0.74365 0.52473 0.84689 0.87030 0.81303 0.02336 0.12520 0.14657 1.17436 0.81422 0.73327 0.62434 0.79675 0.92560 0.89636 0.04459 0.23849 0.11496 1.17425 0.81412 0.72040 0.70257 0.87765 0.92323 0.87681 0.13203 0.22754 0.14202 1.17437 0.81397 0.75160 0.39787 0.89009 0.91033 0.78597 -0.17261 -0.28046 0.17215 1.17436 0.81416 0.72044 0.78642 0.93370 0.85720 0.84487 0.24376 0.15431 0.16342 1.17429 0.81400 0.74104 0.56702 0.89643 0.93017 0.81801 0.09869 0.21319 0.29576 1.17436 0.81401 0.74610 0.56813 0.91060 0.91780 0.79256 0.16616 0.10625 0.25455 1.17440 0.81392 0.76946 0.32810 0.84698 0.85757 0.84066 0.04498 -0.08826 0.19757 1.17431 0.81410 0.74569 0.52319 0.90328 0.92620 0.80873 0.01775 0.14347 0.27965 1.17440 0.81395 0.76913 0.34283 0.78573 0.92657 0.83476 0.01132 -0.04452 0.19434 1.17447 0.81394 0.74537 0.64262 0.86805 0.84314 0.84796 0.02493 0.03880 0.14974 1.17435 0.81402 0.74675 0.56922 0.90280 0.88512 0.83622 0.22593 0.01838 0.22447 1.17444 0.81406 0.76035 0.37688 0.87628 0.88337 0.80562 -0.11271 -0.12361 0.08421 1.17435 0.81400 0.75089 0.54972 0.86316 0.93314 0.83079 -0.03387 0.11154 0.20166 1.17439 0.81408 0.75141 0.54316 0.88135 0.91030 0.82138 0.14689 0.20009 0.19495 1.17442 0.81406 0.75506 0.52995 0.89088 0.89560 0.81592 0.18133 -0.00392 0.19782 1.17420 0.81432 0.72358 0.73158 0.92926 0.88922 0.91224 0.24082 0.18046 0.20881 1.17435 0.81431 0.74819 0.68664 0.97556 0.70361 0.95650 0.22813 0.06741 0.18307 1.17435 0.81431 0.74825 0.68665 0.96199 0.71851 0.95489 0.22738 0.06896 0.18368 0.51274 0.25941 0.51138 0.25384 0.51670 0.26884 0.51408 0.26866 0.51516 0.24869 0.51220 0.26177 0.51313 0.29134 0.50601 0.24886 0.50877 0.20424 0.50501 0.21816 0.51590 0.23932 0.51649 0.26377 0.48064 0.18030 0.51591 0.24398 0.51423 0.24033 0.50552 0.18267 0.51636 0.25218 0.51674 0.27019 0.50742 0.25895 0.50822 0.26152 0.51122 0.26555 0.51184 0.26995 0.51184 0.27001 0.51287 0.23989 0.51305 0.24054 0.51166 0.26948 0.51167 0.26996 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 S O O O 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 H H H H 0.129306 -0.432324 -0.242121 -0.238899 -0.333040 -0.391691 -0.082240 -0.362939 -0.590639 0.556720 -0.692649 -0.548605 -0.450518 0.214618 -0.336385 0.191491 -0.149016 -0.397250 0.461118 -0.195394 -0.438015 -0.251113 -0.804503 -0.537764 -0.538977 0.227844 0.234781 0.214461 0.217263 0.236153 0.226024 0.195530 0.245131 0.286991 0.276824 0.244783 0.219739 0.339066 0.240109 0.245439 0.311802 0.231467 0.213068 0.233629 0.230258 0.223230 0.218210 0.218143 0.247241 0.246414 0.218859 0.218373 0.00000 -6.51276353e-01 -4.75669207e-01 -4.04857959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6554 -1.2090 -1.0290 2.2937 -172.7863 -139.3501 -157.0730 -5.6622 -2.3852 -13.5326 -16.3831 17.0530 -0.6698 -5.6622 -2.3852 -13.5326 -133.3659 -83.4723 -18.2524 -149.6514 -104.3923 -2.4634 -7.9229 -8.0573 -28.8357 -25.5388 -15334.2005 -4612.4136 -1218.5319 573.9442 -1362.7225 1.0893 307.3247 -1245.9322 530.2383 -2911.7336 -2624.7719 -938.2748 -78.2093 -370.4906 129.9690 0 -1455.2956697 7.683E-9 1.19E-5 -12.1804628,12.6784746,-0.4980118,-4.2097187,-1.7733124,-10.0611745 C01 [X(C20H27N1O3S1)] -0.6512764 -0.4756692 -0.404858 @ 0.000002366 0.000018977 0.000003296 -0.000044093 0.000024315 -0.000009462 -0.000003762 -0.000027642 -0.000013744 -0.000006648 0.000008692 -0.000009734 0.000010683 0.000003345 0.000012434 -0.000010481 -0.000030113 -0.000012198 0.000001838 0.000029014 0.000012739 0.000002784 -0.000024973 -0.000013344 0.000042603 0.000022536 0.000009434 -0.000010060 -0.000007549 -0.000006436 0.000030968 -0.000038701 0.000000161 -0.000006459 -0.000020170 -0.000006823 0.000007805 0.000009933 0.000008564 -0.000005020 0.000015027 0.000014456 -0.000006791 0.000015429 -0.000002481 0.000008302 -0.000005688 0.000008083 0.000014184 0.000016468 -0.000003887 -0.000036753 -0.000020882 -0.000009037 0.000007057 -0.000001175 0.000011077 -0.000000360 -0.000015446 0.000014992 0.000002199 0.000009444 -0.000006424 0.000003897 -0.000000033 0.000001173 0.000003493 0.000004798 0.000003449 -0.000005588 0.000019848 0.000008997 -0.000011743 0.000005718 0.000012820 -0.000003470 0.000001361 0.000001911 0.000004326 0.000007606 -0.000003994 0.000016052 -0.000011721 -0.000011991 -0.000007454 0.000008706 0.000000352 0.000001303 0.000008628 -0.000001316 -0.000003106 -0.000005879 0.000000963 -0.000017480 -0.000004291 0.000004545 -0.000005646 -0.000001657 -0.000003791 -0.000002634 -0.000006103 -0.000011700 -0.000013713 0.000010397 -0.000005637 0.000004374 0.000002622 -0.000001095 -0.000008753 -0.000009468 -0.000000468 0.000019469 -0.000024899 -0.000004340 0.000005132 -0.000001538 0.000002691 0.000007434 0.000007598 0.000003994 -0.000008663 0.000009424 -0.000006383 -0.000002571 -0.000002824 0.000005524 0.000001523 0.000002391 0.000003382 0.000001520 -0.000002386 0.000002457 0.000003073 0.000006516 0.000001301 -0.000006684 0.000002036 0.000001403 0.000007964 -0.000000994 -0.000003235 0.000001472 0.000000334 -0.000007432 0.000002125 -0.000006143 -0.000001222 0.000003627 0.000006155 0.000002928 0.000007184 -0.000002959 0.000004630 0.000003172 -0.000004084 -0.000001582 334.28389999999973 AuxInfo=1/0/N:23,25,24,22,21,20,13,15,9,8,18,12,6,11,19,10,7,17,16,14,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3/rA:52SOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s8;s9;s1s7;s10;s10;s3s12;s13;s4s14s15;s1;s17;s18;s17;s19;s20s21;s19;s3;s4;s6;s6;s7;s8;s8;s9;s9;s5;s11;s11;s12;s13;s2;s15;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000280037 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H27NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.28389999999973 0 1 AuxInfo=1/0/N:23,25,24,22,21,20,13,15,9,8,18,12,6,11,19,10,7,17,16,14,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3/rA:52SOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s8;s9;s1s7;s10;s10;s3s12;s13;s4s14s15;s1;s17;s18;s17;s19;s20s21;s19;s3;s4;s6;s6;s7;s8;s8;s9;s9;s5;s11;s11;s12;s13;s2;s15;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2531.inp" -scrdir="/scratch/" chk=000280037-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 000280037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 32 16 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000062 0.073177 0.023951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.259632e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2226.4628719101 312 720 312 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H27NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:23,25,24,22,21,20,13,15,9,8,18,12,6,11,19,10,7,17,16,14,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3/rA:52SOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s8;s9;s1s7;s10;s10;s3s12;s13;s4s14s15;s1;s17;s18;s17;s19;s20s21;s19;s3;s4;s6;s6;s7;s8;s8;s9;s9;s5;s11;s11;s12;s13;s2;s15;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2703968 0.0825772 0.0655794 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= 21736 NPrTT= 108485 LenC2= 17143 LenP2D= 51062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.93D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 291 291 291 292 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1454.85327447779 -1454.95709541091 -0.103820933114 -1455.24736621147 -0.290270800565 -1455.25050866162 -0.003142450146 -1455.29198548346 -0.041476821847 -1455.29527092766 -0.003285444192 -1455.29544287890 -0.000171951244 -1455.29547563849 -0.000032759586 -1455.29558825789 -0.000112619407 -1455.29559521869 -0.000006960799 -1455.29559127929 0.000003939399 -1455.29559689714 -0.000005617851 -1455.29559701457 -0.000000117427 -1455.29559701664 -0.000000002073 -1455.29559701697 -0.000000000325 -1455.29559701695 0.000000000013 -1455.29559702 16 1.448893113925e+03 -7.862085667166e+03 2.731434084315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523260 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= 660000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 5.32D+02 1.11D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.96D+02 2.55D+00. 156 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.03D+00 1.11D-01. 156 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 8.62D-04 3.01D-03. 89 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 5.20D-08 1.98D-05. 7 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 5.97D-12 3.24D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.48D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.84D-15 Solved reduced A of dimension 723 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.475 -9.478 314.747 1.574 -5.851 158.171 509.927 -21.497 557.607 1.384 -13.739 280.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7563.200S 2018-03-22T00:59:20.000+01:00 -88.08994 -18.78891 -18.78778 -18.75562 -13.99289 -9.96184 -9.96034 -9.95954 -9.94894 -9.94771 -9.93784 -9.92967 -9.92403 -9.92199 -9.91753 -9.91022 -9.90625 -9.90435 -9.90378 -9.90295 -9.90245 -9.90034 -9.89937 -9.89898 -9.89276 -7.69101 -5.71432 -5.70886 -5.70067 -0.97381 -0.95699 -0.92684 -0.83097 -0.78337 -0.77575 -0.73346 -0.71442 -0.69750 -0.68701 -0.68065 -0.66584 -0.64388 -0.63786 -0.61953 -0.61525 -0.59311 -0.55810 -0.54595 -0.54395 -0.53945 -0.51895 -0.50520 -0.48146 -0.45869 -0.45300 -0.44774 -0.44241 -0.43535 -0.42525 -0.41589 -0.41457 -0.40667 -0.40548 -0.40326 -0.39779 -0.39497 -0.38691 -0.38372 -0.37543 -0.37328 -0.36467 -0.36358 -0.35995 -0.34719 -0.34206 -0.34021 -0.33180 -0.32611 -0.32462 -0.32156 -0.31850 -0.30475 -0.30142 -0.29802 -0.28333 -0.27980 -0.27451 -0.27217 -0.26837 -0.26577 -0.25017 -0.22111 -0.21699 -0.20834 -0.18761 -0.18344 -0.17424 -0.03900 -0.03231 -0.02828 -0.02173 0.00465 0.01549 0.02969 0.04926 0.06096 0.06443 0.07511 0.08830 0.09036 0.09332 0.09656 0.10169 0.10361 0.10658 0.10775 0.11774 0.12245 0.12375 0.13269 0.13444 0.14161 0.14321 0.15098 0.15724 0.15785 0.16573 0.16657 0.16919 0.16967 0.17112 0.17479 0.17623 0.18029 0.18274 0.18382 0.18751 0.19788 0.20208 0.20507 0.21044 0.21701 0.22108 0.22735 0.23065 0.23365 0.23940 0.24243 0.24922 0.25557 0.25753 0.26773 0.27355 0.28335 0.28400 0.28972 0.29811 0.29822 0.30218 0.30500 0.31041 0.31218 0.31997 0.32534 0.32952 0.33259 0.33947 0.34002 0.34328 0.34695 0.35977 0.36403 0.36802 0.37781 0.38096 0.38661 0.38956 0.39258 0.39605 0.39965 0.40984 0.41345 0.41467 0.42215 0.42387 0.42697 0.43193 0.43421 0.43762 0.44284 0.44828 0.45747 0.46208 0.46558 0.47709 0.48409 0.48615 0.49834 0.50833 0.52397 0.53263 0.54034 0.54374 0.55851 0.58474 0.59362 0.59779 0.60775 0.61694 0.62649 0.63652 0.64560 0.65027 0.66143 0.66758 0.68343 0.70025 0.71361 0.72275 0.73367 0.74812 0.75160 0.77524 0.77946 0.78908 0.81534 0.83280 0.83956 0.84066 0.85038 0.85721 0.86200 0.88091 0.88866 0.89297 0.90511 0.92030 0.94798 0.95675 0.96125 0.96905 0.97688 0.99111 1.00454 1.02328 1.02604 1.03219 1.04076 1.04601 1.04857 1.05007 1.05094 1.06069 1.06888 1.07919 1.08169 1.09559 1.09785 1.12049 1.12683 1.13811 1.15229 1.15850 1.16306 1.16787 1.19846 1.20960 1.24138 1.26129 1.26661 1.27734 1.29749 1.32784 1.34061 1.38138 1.40003 1.44062 1.49720 1.51210 1.58581 1.70173 1.78614 1.80514 5.15646 5.16423 5.28726 7.49519 22.30003 22.30511 22.47503 22.51336 22.51914 22.54118 22.55609 22.56980 22.57414 22.59718 22.61703 22.63251 22.63372 22.66197 22.68067 22.68805 22.70014 22.71841 22.79378 22.80878 31.51018 41.50881 41.55911 41.57005 191.75328 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 S O O O 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 H H H H 0.129307 -0.432341 -0.242132 -0.238951 -0.332949 -0.391991 -0.081987 -0.363075 -0.590520 0.556870 -0.692719 -0.548402 -0.450672 0.214544 -0.336546 0.191660 -0.149088 -0.397279 0.461098 -0.195374 -0.438086 -0.251081 -0.804437 -0.537739 -0.538999 0.227892 0.234822 0.214459 0.217285 0.236185 0.225993 0.195479 0.245118 0.286967 0.276831 0.244783 0.219719 0.339043 0.240128 0.245452 0.311862 0.231508 0.213070 0.233607 0.230240 0.223215 0.218206 0.218133 0.247238 0.246426 0.218864 0.218367 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 S O O O N C C C C C C C C C C C C C C C C C C C C 0.129307 -0.093298 -0.242132 -0.238951 -0.087832 0.070723 0.132471 0.090395 -0.169048 0.556870 -0.128921 -0.303619 -0.230954 0.214544 -0.096418 0.191660 -0.149088 -0.151828 0.461098 0.116488 -0.206579 -0.038010 -0.117374 0.145838 0.144657 0.00000 -6.61829440e-01 4.71989629e-01 3.91640943e-01 3.06474779e+02 -9.47752387e+00 3.14747377e+02 1.57391383e+00 -5.85111306e+00 1.58171273e+02 -66.6532 -11.1272 -7.4216 -5.1080 0.0015 0.0018 0.0019 2.9201 12.0327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -66.6399 -7.5171 11.7629 19.5285 31.1950 34.0402 44.9812 77.6656 83.2224 93.8892 107.4815 132.4081 151.5762 155.9710 164.2345 177.2145 185.8825 190.1941 202.6703 218.5029 234.5128 240.4208 250.0568 259.3762 276.1825 325.2884 345.4113 360.2388 375.4459 385.5466 404.5925 428.1334 432.2735 438.8511 457.9413 463.8357 484.3050 516.4113 530.0741 543.2015 559.4786 579.8020 629.0449 662.5522 666.1841 696.4132 710.4343 721.7301 732.4067 744.4735 792.2935 794.2925 806.0217 824.4133 832.6814 856.3469 869.9719 885.4515 910.9635 916.2681 928.4925 965.7053 980.9458 984.1144 991.3313 997.0853 1002.5573 1018.4970 1030.9028 1036.5572 1046.8075 1071.5461 1077.6212 1092.5587 1111.2323 1111.7593 1114.3455 1129.6342 1132.4392 1141.7628 1149.8792 1156.7896 1176.4003 1190.3801 1198.4268 1217.3626 1220.7046 1224.3689 1237.5339 1261.7854 1273.4340 1278.5273 1283.5162 1290.9237 1312.4149 1321.1102 1348.0256 1365.4722 1372.9211 1384.1702 1394.2470 1395.1792 1409.3192 1412.7521 1434.9052 1435.1373 1443.6876 1448.9938 1466.2783 1466.5331 1467.4978 1469.6745 1469.7344 1471.3262 1472.0021 1481.3641 1486.2834 1495.8919 1507.5516 1583.2913 1591.3093 1602.8338 1612.4206 2885.9279 2918.7959 2953.6807 2954.8664 2967.0022 2977.9497 2992.3912 3013.3149 3013.9177 3040.0701 3040.8958 3043.2249 3043.9891 3057.2040 3076.6927 3086.2345 3119.0212 3119.3760 3120.4921 3123.2645 3123.8659 3124.9615 3141.6030 3143.7979 3162.3689 3405.4613 3464.2817 1.0187 4.1805 4.8829 6.2467 4.5470 4.2585 4.5686 5.0572 3.4456 3.2528 3.0918 4.1548 3.8057 4.0812 2.9100 3.2646 3.5751 2.9914 2.4833 2.7835 3.2134 1.4766 3.5574 1.7461 2.2774 2.9803 2.8683 3.7419 3.6824 3.1763 4.9934 2.5876 4.0880 2.6736 1.6346 2.2588 5.4822 4.9330 4.0029 4.2334 4.4817 3.9621 4.0913 4.0227 5.9882 2.6434 1.9692 2.5893 4.1157 2.9731 1.2996 1.2238 1.4137 2.5408 4.7987 1.6410 2.0706 1.3617 2.0819 2.1534 1.3291 2.4116 4.8717 7.6172 1.4778 3.8591 1.3689 2.2666 2.7784 2.3398 1.5560 1.7817 2.2174 1.7508 1.2617 1.2612 1.5791 2.0654 3.4339 1.5927 1.1329 1.4021 1.5608 1.5573 1.1496 1.4478 1.7335 2.6289 1.3281 2.9318 1.3102 1.2492 1.2267 1.6194 1.3230 1.3656 1.3908 1.2020 6.9534 1.4351 4.3354 1.2366 2.9021 1.8094 1.2551 1.1813 1.3583 1.2263 1.0509 1.0506 1.6217 1.0755 1.0767 1.0912 1.0624 1.2760 1.1282 1.0814 2.7294 5.0912 7.1267 6.2090 6.7666 1.0704 1.0670 1.0332 1.0333 1.0641 1.0372 1.0844 1.0916 1.0869 1.1037 1.1037 1.0996 1.0592 1.0975 1.0949 1.0988 1.1016 1.0927 1.0915 1.0929 1.0987 1.0949 1.0902 1.0978 1.0937 1.0734 1.0651 0.0027 0.0001 0.0004 0.0014 0.0026 0.0029 0.0054 0.0180 0.0141 0.0169 0.0210 0.0429 0.0515 0.0585 0.0462 0.0604 0.0728 0.0638 0.0601 0.0783 0.1041 0.0503 0.1311 0.0692 0.1023 0.1858 0.2016 0.2861 0.3058 0.2782 0.4816 0.2794 0.4501 0.3034 0.2020 0.2863 0.7576 0.7751 0.6627 0.7360 0.8265 0.7848 0.9538 1.0404 1.5658 0.7553 0.5856 0.7947 1.3008 0.9708 0.4807 0.4549 0.5411 1.0174 1.9603 0.7090 0.9233 0.6290 1.0179 1.0652 0.6751 1.3251 2.7620 4.3465 0.8557 2.2605 0.8107 1.3853 1.7397 1.4812 1.0046 1.2053 1.5172 1.2313 0.9180 0.9185 1.1553 1.5528 2.5946 1.2233 0.8826 1.1055 1.2726 1.3002 0.9728 1.2642 1.5219 2.3219 1.1984 2.7502 1.2518 1.2031 1.1907 1.5901 1.3426 1.4042 1.4891 1.3204 7.7222 1.6200 4.9654 1.4182 3.3961 2.1277 1.5225 1.4335 1.6680 1.5170 1.3312 1.3313 2.0576 1.3687 1.3703 1.3917 1.3564 1.6497 1.4683 1.4258 3.6548 7.5195 10.6328 9.3983 10.3651 5.2526 5.3557 5.3108 5.3157 5.5192 5.4195 5.7208 5.8400 5.8173 6.0099 6.0132 6.0000 5.7823 6.0435 6.1068 6.1664 6.3143 6.2647 6.2621 6.2814 6.3173 6.2999 6.3393 6.3924 6.4441 7.3346 7.5314 0.3782 0.0240 0.1513 0.1000 0.0788 0.1483 0.0185 0.3780 14.7628 1.9730 0.3170 0.6274 3.2043 2.7701 4.1299 5.1218 4.1290 5.1124 2.2467 0.7250 1.3040 0.5119 1.4996 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