Gaussian 09 GINC-KIMIK2072 CBGUSER 000118105 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,17,15,14,12,11,10,9,8,6,4,5,13,7,18,16,3,2,1/CRV:1.3,2.3,17.3,18.3,19.1,20.1/rA:51OO1O1CCCCCCCCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s9;s10;s11;s7;s12;s14;s1s2s7;s15;s1s3s13;s17;s19;s20;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2361.inp" -scrdir="/scratch/" chk=000118105.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118105 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 20 20 21 21 16 18 16 18 5 6 22 23 7 24 25 8 26 27 13 16 28 9 29 30 10 31 32 11 33 34 12 35 36 14 37 38 18 39 40 15 41 42 17 43 44 19 45 46 20 47 48 21 49 50 51 1.4185 1.4153 1.1918 1.193 1.5332 1.5346 1.1074 1.1088 1.5334 1.1086 1.1118 1.5352 1.1075 1.1086 1.5361 1.5291 1.12 1.5351 1.1077 1.1083 1.5344 1.1076 1.1078 1.5341 1.1084 1.1064 1.5347 1.1077 1.1074 1.535 1.1081 1.1082 1.5095 1.108 1.112 1.5343 1.1072 1.108 1.5346 1.1068 1.1075 1.5355 1.1077 1.107 1.5008 1.109 1.1121 1.3313 1.0913 1.0834 1.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 16 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 13 13 16 6 6 6 9 9 29 8 8 8 10 10 31 9 9 9 11 11 33 10 10 10 12 12 35 11 11 11 14 14 37 7 7 7 18 18 39 12 12 12 15 15 41 14 14 14 17 17 43 1 1 2 15 15 15 19 19 45 1 1 3 17 17 17 20 20 47 19 19 21 20 20 50 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 18 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 13 16 28 16 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 18 39 40 39 40 40 15 41 42 41 42 42 17 43 44 43 44 44 2 7 7 19 45 46 45 46 46 3 13 13 20 47 48 47 48 48 21 49 49 50 51 51 111.1445 111.3177 110.1318 110.3009 109.7863 109.3611 105.7924 111.611 110.2272 109.701 110.3085 109.3662 105.4391 112.2375 109.8717 109.9502 109.2852 109.4648 105.8271 114.2614 110.2864 109.2788 104.4129 110.3908 107.9643 113.5209 109.7054 109.0357 109.222 109.5696 105.4749 112.5672 109.2262 109.6948 109.5886 109.8783 105.6496 111.4661 109.904 109.946 109.6033 110.0671 105.6929 112.6785 109.6906 109.8265 109.0029 109.6745 105.7284 114.152 109.4904 108.9365 108.954 109.4187 105.5348 106.1571 112.4705 112.5656 110.7293 110.1472 104.8528 112.8308 109.8158 108.8037 109.7317 109.7003 105.7071 111.5092 110.0572 109.9349 109.7796 109.8085 105.5825 118.5018 109.1833 132.3123 112.023 109.6503 110.1178 109.1918 110.0383 105.6146 118.8577 109.0632 132.079 112.9142 109.8331 109.3795 111.0767 108.1956 105.1222 123.7256 114.7015 121.5542 123.4706 123.9762 112.5377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 18 18 16 16 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 16 16 16 28 28 28 5 5 13 13 28 28 6 6 6 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 7 7 39 39 40 40 12 12 12 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 15 15 15 45 45 45 46 46 46 17 17 47 47 48 48 19 19 49 49 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 16 16 18 18 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 2 7 3 13 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 13 16 28 13 16 28 13 16 28 9 29 30 9 29 30 9 29 30 18 39 40 18 39 40 18 39 40 1 2 1 2 1 2 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 14 37 38 14 37 38 14 37 38 15 41 42 15 41 42 15 41 42 1 3 1 3 1 3 17 43 44 17 43 44 17 43 44 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 21 49 21 49 21 49 50 51 50 51 -179.2419 1.2748 179.8898 -0.0314 -174.9088 -51.9647 63.7118 63.0807 -173.9751 -58.2987 -53.3213 69.6228 -174.7007 178.131 -60.0543 56.0313 -59.6586 62.1561 178.2416 55.9981 177.8128 -66.1016 73.2892 -169.4735 -50.9416 -49.6086 67.6287 -173.8394 -165.1374 -47.9001 70.6318 -68.0976 54.4014 169.4496 169.7536 -67.7474 47.3008 54.2779 176.7768 -68.175 122.4153 -116.3453 1.8367 1.8519 123.0914 -118.7266 -113.9501 7.2893 125.4713 -125.1185 55.4954 -1.9361 178.6779 115.5482 -63.8378 -70.3866 167.6453 52.2872 166.8477 44.8795 -70.4785 51.7705 -70.1976 174.4443 173.4189 51.6972 -64.2422 -64.8183 173.46 57.5206 50.8482 -70.8735 173.1872 177.9696 56.3445 -59.4461 -60.1346 178.2403 62.4497 55.7004 -65.9247 178.2847 67.2304 -55.2026 -170.1502 -170.7554 66.8117 -48.1359 -55.4392 -177.8722 67.1802 66.2163 -56.5401 -171.7969 -171.058 66.1856 -49.0712 -56.1398 -178.8962 65.847 -1.1986 178.8944 -123.5502 56.5428 120.9321 -58.975 171.7545 49.6745 -66.2136 -65.4421 172.4778 56.5898 50.274 -71.806 172.306 175.7987 -62.8042 52.9924 -61.9613 59.4359 175.2324 53.6938 175.0909 -69.1126 -74.8468 49.7296 164.6181 163.4926 -71.931 42.9575 48.0046 172.581 -72.5305 140.9485 -40.6041 17.0537 -164.499 -97.8428 80.6046 176.9369 -1.5262 -1.4078 -179.8709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 306 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 51 51 51 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= 17391 NPrTT= 86436 LenC2= 15048 LenP2D= 45706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.49D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00205 0.00261 0.00304 0.00308 0.00316 0.00321 0.00332 0.00337 0.00397 0.00530 0.00630 0.00935 0.01053 0.01226 0.01793 0.02167 0.03000 0.03085 0.03220 0.03288 0.03307 0.03348 0.03437 0.03439 0.03448 0.03509 0.03541 0.03680 0.03921 0.04074 0.04223 0.04517 0.04691 0.04732 0.04740 0.04748 0.04756 0.04788 0.04792 0.04797 0.04803 0.04894 0.05001 0.05279 0.05411 0.05796 0.06492 0.08253 0.08299 0.08308 0.08328 0.08463 0.08517 0.08584 0.08630 0.08632 0.08758 0.08777 0.08800 0.09569 0.09713 0.10247 0.12150 0.12182 0.12193 0.12262 0.12380 0.12399 0.12444 0.12501 0.12819 0.12941 0.13331 0.13834 0.15398 0.15997 0.16123 0.16669 0.20522 0.21007 0.21771 0.21851 0.21873 0.21905 0.21955 0.22163 0.22375 0.22639 0.23087 0.23873 0.24918 0.25296 0.26100 0.28053 0.28606 0.28790 0.28906 0.28932 0.28993 0.29006 0.29018 0.29058 0.29110 0.29200 0.29398 0.29658 0.30968 0.31497 0.31772 0.32369 0.32389 0.32409 0.32670 0.32734 0.32746 0.32748 0.32764 0.32787 0.32792 0.32809 0.32820 0.32826 0.32834 0.32843 0.32858 0.32866 0.32869 0.32878 0.32905 0.32909 0.32934 0.32993 0.33088 0.33229 0.33317 0.34094 0.34657 0.35811 0.36819 0.40100 0.41158 0.41584 0.59987 0.93160 1.08284 4.26964 RFO step: Lambda=-4.14361874D-07. 1 2 3 0.00259992 0.00000611 0.00000000 0.00000209 0.00000022 0.00000022 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 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1.90366 1.92950 1.89985 1.90920 1.85427 2.11147 1.90978 2.26192 1.98561 1.89722 1.91402 1.89968 1.90900 1.85358 2.11433 1.90457 2.26411 1.99168 1.91101 1.89018 1.91581 1.88760 1.86290 2.19674 2.01204 2.07372 2.12658 2.11364 2.04231 -3.07864 0.06833 -3.10631 0.05347 -3.12837 -1.00094 1.04163 1.03447 -3.12129 -1.07872 -0.99661 1.13081 -3.10981 -3.08895 -0.96979 1.04077 -0.96693 1.15222 -3.12041 1.06296 -3.10107 -1.09051 1.17446 -3.01854 -0.98732 -0.95830 1.13188 -3.12008 -2.98179 -0.89161 1.13962 -1.05118 1.08829 3.09862 3.11214 -1.03158 0.97875 1.09543 -3.04829 -1.03796 2.34073 -1.83646 0.28820 0.18259 2.28858 -1.86994 -1.79963 0.30636 2.43102 -2.35975 0.78782 -0.15776 2.98981 1.87263 -1.26298 -1.07277 3.09131 1.08297 3.07247 0.95337 -1.05498 1.05864 -1.06046 -3.06881 -3.12834 1.01931 -1.00772 -1.01005 3.13760 1.11058 0.99198 -1.14355 3.11261 3.01556 0.89879 -1.11077 -1.12963 3.03679 1.02723 0.89621 -1.22056 3.05307 1.07604 -1.06241 -3.07403 -3.08942 1.05532 -0.95630 -1.07463 3.07011 1.05848 1.08586 -1.07368 -3.08514 -3.06180 1.06184 -0.94962 -1.04991 3.07374 1.06227 -0.15082 3.01102 -2.31276 0.84908 1.94908 -1.17227 2.93737 0.82730 -1.20542 -1.18050 2.99261 0.95989 0.82757 -1.28250 2.96796 -3.13513 -1.01552 1.00400 -1.02288 1.09673 3.11625 0.99629 3.11590 -1.14777 -1.27626 0.87874 2.90381 2.88869 -1.23950 0.78557 0.87055 3.02554 -1.23257 2.15803 -1.02411 0.00563 3.10667 -2.02059 1.08045 3.07419 -0.02740 -0.02555 -3.12714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000029 0.009976 0.002599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.689216e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 20 20 21 21 16 18 16 18 5 6 22 23 7 24 25 8 26 27 13 16 28 9 29 30 10 31 32 11 33 34 12 35 36 14 37 38 18 39 40 15 41 42 17 43 44 19 45 46 20 47 48 21 49 50 51 1.4501 1.4424 1.2318 1.2336 1.5442 1.5455 1.1105 1.1084 1.5483 1.109 1.1065 1.5498 1.1093 1.1087 1.5458 1.534 1.1092 1.5499 1.1097 1.1093 1.5463 1.1095 1.1095 1.546 1.1081 1.1107 1.5494 1.11 1.1093 1.5493 1.1099 1.1099 1.5265 1.1018 1.1067 1.5474 1.109 1.1101 1.5453 1.1106 1.1082 1.5549 1.1091 1.1104 1.5159 1.1078 1.1104 1.3581 1.1033 1.0966 1.0979 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 16 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 13 13 16 6 6 6 9 9 29 8 8 8 10 10 31 9 9 9 11 11 33 10 10 10 12 12 35 11 11 11 14 14 37 7 7 7 18 18 39 12 12 12 15 15 41 14 14 14 17 17 43 1 1 2 15 15 15 19 19 45 1 1 3 17 17 17 20 20 47 19 19 21 20 20 50 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 18 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 13 16 28 16 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 18 39 40 39 40 40 15 41 42 41 42 42 17 43 44 43 44 44 2 7 7 19 45 46 45 46 46 3 13 13 20 47 48 47 48 48 21 49 49 50 51 51 109.8183 112.2805 109.4123 109.6034 109.2608 109.6566 106.4558 112.5731 109.7563 109.9038 109.2223 108.5207 106.6835 114.0937 108.725 109.1685 108.6341 109.9184 105.9777 115.8507 111.8778 107.9686 104.5964 110.0286 106.0963 115.4146 108.7061 108.486 108.8632 108.701 106.29 114.5797 108.4358 110.0037 108.554 109.2419 105.6316 112.4726 109.8486 109.1626 109.6222 109.2829 106.2569 114.2895 108.5941 109.2599 108.4825 109.8982 105.9759 115.5656 108.5075 108.7634 108.8447 108.4574 106.3152 105.9368 114.4538 112.1445 109.436 108.0137 106.6993 114.4016 110.091 108.2004 109.4631 108.449 105.8662 112.5474 109.0537 110.5639 108.8444 109.3668 106.2535 120.9756 109.4228 129.6007 113.7356 108.7175 109.6698 108.8436 109.3868 106.2085 121.1419 109.1385 129.7099 114.121 109.4789 108.3086 109.7614 108.1507 106.7429 125.8565 115.2864 118.8176 121.8496 121.08 117.0318 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 18 18 16 16 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 16 16 16 28 28 28 5 5 13 13 28 28 6 6 6 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 7 7 39 39 40 40 12 12 12 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 15 15 15 45 45 45 46 46 46 17 17 47 47 48 48 19 19 49 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 16 16 18 18 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 2 7 3 13 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 13 16 28 13 16 28 13 16 28 9 29 30 9 29 30 9 29 30 18 39 40 18 39 40 18 39 40 1 2 1 2 1 2 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 14 37 38 14 37 38 14 37 38 15 41 42 15 41 42 15 41 42 1 3 1 3 1 3 17 43 44 17 43 44 17 43 44 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 21 49 21 49 21 49 50 51 50 -176.3874 3.9191 -178.0344 2.9941 -179.0828 -57.202 59.8281 59.4265 -178.6927 -61.6626 -56.9545 64.9263 -178.0436 -176.9693 -55.5591 59.6258 -55.392 66.0183 -178.7969 60.9326 -177.6572 -62.4723 67.3152 -172.9282 -56.5485 -54.8677 64.8889 -178.7314 -170.8087 -51.0521 65.3276 -60.2429 62.359 177.5386 178.2967 -59.1015 56.0781 62.7553 -174.6428 -59.4632 134.0071 -105.3282 16.3987 10.3622 131.0269 -107.2462 -103.2079 17.4567 139.1836 -135.1424 45.1986 -8.9779 171.3631 107.3494 -72.3096 -61.5691 177.0107 61.9475 175.9127 54.4925 -60.5707 60.5344 -60.8858 -175.949 -179.4237 58.1858 -57.9518 -58.0683 179.5412 63.4037 56.6527 -65.7378 178.1246 172.7094 51.4587 -63.7018 -64.7723 173.977 58.8165 51.3062 -69.9446 174.8949 61.7853 -60.7435 -175.9946 -176.9024 60.5688 -54.6823 -61.4594 176.0118 60.7607 62.2752 -61.4716 -176.73 -175.3754 60.8778 -54.3805 -60.1079 176.1452 60.8869 -8.5359 172.6084 -132.404 48.7403 111.8003 -67.0554 168.3554 47.465 -69.0116 -67.5619 171.5477 55.071 47.498 -73.3924 170.1309 -179.6894 -58.2552 57.4727 -58.6792 62.755 178.4829 57.0071 178.4413 -65.8307 -73.134 50.3234 166.3568 165.5021 -71.0405 44.9929 49.859 173.3163 -70.6502 123.5411 -58.785 0.2366 177.9104 -115.8616 61.8122 176.1107 -1.5638 -1.4887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,17,15,14,12,11,10,9,8,6,4,5,13,7,18,16,3,2,1/CRV:1.3,2.3,17.3,18.3,19.1,20.1/rA:51OO1O1CCCCCCCCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s9;s10;s11;s7;s12;s14;s1s2s7;s15;s1s3s13;s17;s19;s20;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2814136 0.1717278 0.1155102 -9.95361 -9.94613 -9.92171 -9.90881 -9.89956 -9.89497 -9.89433 -9.89168 -9.88911 -9.88868 -9.88797 -9.88666 -9.88555 -9.88494 -9.88413 -9.87348 -1.06770 -1.02542 -0.97471 -0.78673 -0.74745 -0.73799 -0.72347 -0.70470 -0.68385 -0.66483 -0.64424 -0.61936 -0.59937 -0.58176 -0.55997 -0.54938 -0.52828 -0.52634 -0.50515 -0.49709 -0.49416 -0.48019 -0.44519 -0.43774 -0.43329 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-0.07381 0.05080 0.05169 -0.04567 -0.02453 0.04406 0.02098 -0.01138 -0.00683 -0.00812 -0.04585 -0.02329 0.00313 0.00948 0.09095 -0.01306 0.02934 0.01370 -0.00449 -0.01921 0.20959 -0.09200 0.03652 0.07009 -0.13131 -0.13320 -0.02665 0.24997 0.05178 -0.04747 -0.37153 -0.24413 -0.12479 0.05731 0.03926 0.11042 0.11247 -0.08469 -0.19875 -0.41970 -0.03443 -0.06995 -0.12330 -0.20983 -0.11062 0.44986 -0.36623 0.20291 0.30351 -0.69281 0.13937 -0.16727 0.63692 0.26575 -0.03476 0.95145 -0.23077 0.03071 0.20825 0.29404 0.48892 -0.26685 0.71032 -0.08351 -0.85095 -0.12174 0.46316 -0.09495 0.49825 -0.27273 -0.71549 0.03797 0.18164 0.04950 -0.47041 0.11919 -0.08202 0.19687 -0.15997 0.50023 0.54355 0.30566 0.92923 -0.30880 0.29182 0.59239 -0.58361 -0.04064 0.26576 -0.17430 0.00284 -0.08001 0.05432 -0.21518 0.27814 -0.43887 -0.29129 -0.13692 0.82012 0.20059 0.48375 0.37687 0.62340 0.40769 0.56785 0.39530 -0.13862 0.34305 -0.30936 -0.08926 2.45478 0.22407 0.00524 0.70092 0.13105 0.56561 0.20593 -0.20261 0.54604 -0.39552 -0.18321 0.13712 -0.10055 0.25559 -0.00249 0.11024 -0.30580 -0.25480 -0.40682 -0.43364 0.17348 -0.06364 0.08175 0.58464 -0.20307 -0.08850 0.18879 0.65819 0.23053 0.29395 0.10914 0.20680 -0.21636 -0.09886 0.26746 -0.08979 -0.19143 0.65282 -0.18766 0.62324 -0.55423 -0.35244 0.03020 0.09390 0.76027 0.56913 0.53683 1.17910 -0.74136 -1.75802 1.05312 0.47857 1.72577 -0.67130 -0.27694 0.52207 -0.52311 -0.71057 0.33619 -0.00431 0.85412 1.58936 -0.16215 0.12926 0.14673 0.15176 0.03596 0.35121 -0.02748 -0.06946 0.00492 0.00500 0.00404 -0.01730 0.01126 0.01090 -0.01628 -0.00578 -0.00417 0.00095 -0.00077 0.01432 -0.02299 0.03250 -0.01202 0.07575 -0.00256 0.00041 0.02756 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 4.5753 3.6815 -1.5593 6.0760 -156.6921 -136.5369 -127.9311 -11.1034 9.4827 -4.6444 -16.3054 3.8498 12.4556 -11.1034 9.4827 -4.6444 104.9045 21.8352 13.3616 22.0060 14.4010 -38.4547 -24.0553 -5.9355 11.6440 17.5491 -8061.6544 -4645.0439 -679.5276 -25.5795 23.1776 -109.8449 30.3402 -188.4741 42.7384 -2040.8654 -1318.1104 -860.7892 -60.8231 -82.3651 -3.0967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,17,15,14,12,11,10,9,8,6,4,5,13,7,18,16,3,2,1/CRV:1.3,2.3,17.3,18.3,19.1,20.1/rA:51OO1O1CCCCCCCCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s9;s10;s11;s7;s12;s14;s1s2s7;s15;s1s3s13;s17;s19;s20;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2701231 0.1669781 0.1113071 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= 263 263 263 263 263 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 17391 NPrTT= 86436 LenC2= 14935 LenP2D= 45233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.45D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -927.717955939536 -927.661398641767 0.056557297768 -928.103434218428 -0.442035576661 -927.864429478290 0.239004740138 -928.273292787320 -0.408863309030 -928.328852156957 -0.055559369637 -928.329321803371 -0.000469646414 -928.329594622656 -0.000272819285 -928.329629445228 -0.000034822572 -928.329958096700 -0.000328651473 -928.329960774597 -0.000002677897 -928.329955300440 0.000005474157 -928.329965111027 -0.000009810587 -928.329965282272 -0.000000171246 -928.329965284254 -0.000000001981 -928.329965284490 -0.000000000236 -928.329965284561 -0.000000000071 -928.329965285 17 9.244488889687e+02 -5.541669904760e+03 1.998413308031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240592 IEndB= 240592 NGot= 402653184 MDV= 402502403 LenX= 402502403 LenY= 402429062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80005491e+00 1.44839625e+00 -6.13485847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 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 1 1 1 -0.007774188 -0.008861753 0.004728435 -0.042200858 0.040516094 0.041778634 0.010032438 -0.066388153 -0.023279009 0.001943500 -0.001955788 0.001876803 -0.002522618 0.007669209 0.004712808 0.000248900 0.003001069 0.002120138 -0.005787586 0.003923251 -0.002862599 0.000990722 0.008680617 0.000436461 0.000921026 0.004029184 -0.000813612 -0.001775244 -0.002645707 -0.002469227 0.003108810 -0.000071404 -0.001290399 0.008541916 0.000631388 -0.000434407 0.014341078 0.005570393 -0.009768195 0.003706232 0.000672935 0.000914831 -0.002088878 0.001798654 0.003151900 0.031993676 -0.021840340 -0.035272830 0.004027915 -0.003916639 0.000463890 -0.004609848 0.046731787 0.012006835 0.004198815 -0.009842794 0.006159489 0.014229172 0.000328098 0.010057389 -0.020256012 0.000652624 -0.019111875 -0.001374438 0.001327227 0.000314750 -0.000934883 -0.001064418 0.000825853 0.000337790 -0.001617156 -0.001438958 0.000928586 -0.000780690 -0.002680512 -0.001828167 0.000040907 -0.000173177 -0.001180911 -0.000340014 -0.000361811 0.001669685 -0.003662198 0.007347603 -0.002488171 0.000595279 -0.000083113 0.001859454 -0.000314703 -0.000036421 0.001488608 -0.000307134 -0.000076564 0.000959194 -0.001058394 -0.000668146 -0.000001004 0.000019980 -0.001261937 0.001749112 0.001534289 -0.000166775 -0.000042595 0.001967853 -0.000272847 -0.000981648 0.000138182 -0.000236905 0.000122661 0.002397019 -0.000280374 0.000296431 -0.002204261 0.000338192 -0.002085565 -0.003482590 0.002176632 -0.004653963 -0.001294754 0.000594367 -0.000694879 -0.000495193 0.001047954 0.000221073 -0.001748341 0.000040319 0.002069505 -0.001223827 -0.000052020 -0.001568418 -0.000809031 0.000540912 0.001969161 0.001024404 -0.000346887 -0.001838288 0.001181576 0.000728746 -0.001607418 0.001138200 -0.000423059 0.000011396 0.000903524 0.001523656 -0.005917635 0.003413529 0.003917898 -0.008668759 0.003947747 0.001738285 0.010915116 -0.007909737 -0.005681125 0.066388153 0.010860282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -928.345294695163 -928.345325917315 -0.000031222152 -928.345579626858 -0.000253709543 -928.345580078338 -0.000000451480 -928.345579383778 0.000000694559 -928.345584807118 -0.000005423339 -928.345585244208 -0.000000437090 -928.345585266847 -0.000000022639 -928.345585267610 -0.000000000764 -928.345585267798 -0.000000000188 -928.345585267808 -0.000000000010 -928.345585268 11 9.235150764953e+02 -5.492404282786e+03 1.974348080370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240592 IEndB= 240592 NGot= 402653184 MDV= 402502403 LenX= 402502403 LenY= 402429062 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.837779 -18.794945 -18.794774 -10.059888 -10.056489 -9.956994 -9.948560 -9.922537 -9.910217 -9.902988 -9.901334 -9.897701 -9.895953 -9.893920 -9.893248 -9.891124 -9.889952 -9.889606 -9.888459 -9.887357 -9.885615 -1.047721 -1.003363 -0.962644 -0.782596 -0.741523 -0.733317 -0.719407 -0.701410 -0.681564 -0.663702 -0.643764 -0.619474 -0.597366 -0.580055 -0.561086 -0.546596 -0.528319 -0.522334 -0.502290 -0.494958 -0.491230 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0.336747 0.344555 0.350333 0.350811 0.360123 0.361939 0.366314 0.375383 0.391372 0.393906 0.404906 0.409234 0.422738 0.427827 0.431139 0.435538 0.440574 0.444782 0.457301 0.458144 0.467750 0.476264 0.481672 0.493823 0.494594 0.500506 0.503401 0.505319 0.509973 0.516477 0.524525 0.540197 0.546043 0.573172 0.582333 0.587489 0.625644 0.630010 0.644329 0.659492 0.685693 0.700288 0.706558 0.721232 0.748577 0.757479 0.781661 0.793263 0.813838 0.841175 0.846513 0.852351 0.860680 0.869826 0.879536 0.881815 0.911214 0.917880 0.936175 0.951448 0.954141 0.980189 0.983269 0.984895 1.003034 1.008692 1.022003 1.023702 1.041321 1.055173 1.065784 1.073916 1.087787 1.094644 1.099395 1.117902 1.130565 1.137351 1.147880 1.150724 1.166751 1.174738 1.179342 1.201291 1.216822 1.232930 1.251860 1.275169 1.297823 1.306891 1.325262 1.352715 1.365679 1.383369 1.394220 1.455166 1.467330 1.482091 1.597384 1.677710 1.689537 22.338089 22.407466 22.420254 22.486103 22.509666 22.532160 22.555319 22.588121 22.615009 22.637950 22.645968 22.660651 22.666760 22.672438 22.677847 22.678854 22.685852 22.697749 41.460992 41.512209 41.512559 29.114716 29.116408 29.116442 15.956935 15.955949 15.956566 15.955034 15.957469 15.957846 15.957592 15.958205 15.958434 15.957684 15.958220 15.958405 15.958228 15.958655 15.958044 15.958366 15.958182 15.956723 2.470187 2.699717 2.838211 1.468495 1.321619 1.348776 1.390460 1.431331 1.491982 1.560254 1.572412 1.553701 1.661012 1.603075 1.436851 1.269885 1.319796 1.463681 1.361641 1.210630 1.210673 1.140800 1.426565 1.470879 1.373556 1.268477 0.985984 1.121345 1.479966 1.445692 1.394496 1.321631 1.705792 1.207028 1.149896 1.311037 1.325244 1.244813 1.275067 1.762910 1.322273 1.227769 1.331755 1.314648 1.161785 1.178686 1.116147 1.249481 2.264191 1.382910 1.259906 1.188972 1.159069 1.280775 1.276418 1.554872 1.877848 1.285816 2.509936 1.134610 2.221771 2.270906 1.286490 2.010757 1.076232 1.266846 1.084997 1.150140 1.525553 1.331129 1.020668 1.644000 1.195531 1.272297 1.319808 1.193567 1.141811 1.138998 1.210298 1.136656 1.096422 1.075705 1.165088 1.294501 1.063649 1.201048 1.179336 1.393885 1.166744 1.171937 1.386460 1.327059 1.228022 1.357722 1.314249 1.283761 1.323309 1.385061 1.236850 1.478481 1.473041 1.438680 1.315116 1.376795 1.145612 1.616188 1.318003 1.373974 1.409143 1.424861 1.402287 1.703543 1.466760 1.682591 1.338887 1.916227 1.610766 1.307763 1.459355 1.396038 1.727846 1.353139 1.352676 1.457573 1.538639 1.439696 1.546707 1.861232 1.638340 1.523790 1.505909 1.724992 1.744201 1.690662 1.765866 1.528382 1.670135 1.746290 1.820670 2.215293 2.506093 2.306698 2.038569 2.284487 1.913382 2.084234 2.067602 2.046977 2.164776 2.620479 2.118767 2.351700 2.086034 2.540601 2.103330 2.592532 2.213281 1.848993 2.151979 2.082643 1.764660 2.231268 2.768767 2.015095 1.742985 1.614848 2.123872 2.160696 2.143448 2.350020 2.048932 2.523968 2.384678 2.528607 2.426743 2.516005 2.770994 2.567779 2.648761 2.999411 2.887496 2.806689 2.920149 3.005053 2.980746 2.933284 3.034269 3.010654 2.963399 2.904021 3.009036 2.960450 2.973681 3.006187 2.866611 2.770009 2.629852 2.677017 2.685096 2.794810 2.806164 2.640162 2.825355 2.691503 2.663591 2.765954 2.659835 2.639869 2.701300 2.769340 2.728861 2.721847 2.701989 2.691426 2.702581 2.757532 2.750662 2.752044 2.798304 2.772244 2.873599 2.849634 2.790681 2.815540 2.857275 5.082084 5.212953 5.230444 57.406742 57.399871 57.406176 57.416994 57.412813 57.414442 57.411828 57.411691 57.407118 57.388719 57.401222 57.388320 57.380838 57.391001 57.370941 57.374632 57.367926 57.393857 105.850589 105.840979 105.843525 9.235150764953D+02 PT15087S Tue Oct 3 15:20:38 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13245 0.85914 0.96446 0.87444 1.16848 1.08827 1.16139 0.34903 0.22051 0.37454 1.13247 0.85915 0.98132 0.82369 1.10335 1.26530 1.03662 0.27009 0.37781 0.27667 1.13247 0.85916 0.97914 0.83077 1.21367 1.09671 1.09677 0.39496 0.18448 0.35279 1.17427 0.81420 0.72351 0.61521 0.88163 0.89959 0.88505 0.10016 0.14601 0.14282 1.17428 0.81418 0.72392 0.64055 0.88266 0.90345 0.87935 0.12774 0.17256 0.11916 1.17428 0.81422 0.72295 0.62360 0.87917 0.90298 0.88159 0.09849 0.15098 0.14423 1.17427 0.81408 0.72523 0.59133 0.85964 0.90129 0.88825 0.05476 0.08091 0.10785 1.17429 0.81420 0.72239 0.63442 0.88201 0.88498 0.89438 0.10712 0.15510 0.14969 1.17428 0.81421 0.72296 0.62302 0.88855 0.89174 0.88275 0.12479 0.11522 0.14813 1.17428 0.81424 0.72500 0.60074 0.89391 0.88834 0.88264 0.14343 0.13397 0.14112 1.17428 0.81422 0.72312 0.62133 0.89167 0.88860 0.88349 0.12036 0.11547 0.14857 1.17429 0.81420 0.72266 0.63315 0.88320 0.89267 0.88365 0.15580 0.13690 0.12887 1.17419 0.81421 0.72472 0.65978 0.92087 0.84913 0.93998 0.18940 0.06873 0.23330 1.17428 0.81423 0.72368 0.61735 0.89803 0.88221 0.88305 0.14484 0.09514 0.14650 1.17428 0.81424 0.72556 0.59983 0.90593 0.87681 0.88139 0.17290 0.09738 0.13469 1.17460 0.81379 0.80666 0.25419 0.87007 0.79454 0.79880 0.12612 0.10578 0.11703 1.17429 0.81422 0.72381 0.62458 0.90124 0.87678 0.88193 0.16817 0.08873 0.14718 1.17458 0.81394 0.80846 0.23651 0.80081 0.91295 0.75553 0.11833 0.05680 0.12261 1.17427 0.81420 0.72596 0.64908 0.87421 0.88923 0.91485 0.09389 0.14762 0.18515 1.17448 0.81414 0.76382 0.41929 0.87733 0.80296 0.90567 0.02548 0.18865 0.06529 1.17439 0.81423 0.75347 0.59483 0.93032 0.81009 0.90332 0.24326 0.24962 0.15732 0.51431 0.27857 0.51724 0.27085 0.51248 0.27314 0.50959 0.24663 0.51464 0.27781 0.51494 0.28825 0.50465 0.22381 0.51537 0.28522 0.51470 0.28125 0.51509 0.27948 0.51658 0.29667 0.51775 0.27777 0.51535 0.27984 0.51525 0.28873 0.51606 0.28315 0.51546 0.28655 0.51526 0.28430 0.50382 0.22088 0.50063 0.22217 0.51643 0.28671 0.51505 0.29041 0.51501 0.28650 0.51577 0.26934 0.51525 0.28146 0.51532 0.29339 0.51206 0.28244 0.51000 0.27652 0.52016 0.26762 0.51612 0.22443 0.52136 0.25941 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 O O O 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 H H H -0.192725 -0.126482 -0.140920 -0.382444 -0.437832 -0.392496 -0.197618 -0.418576 -0.385654 -0.397665 -0.381110 -0.425386 -0.574303 -0.379313 -0.383011 0.138438 -0.400918 0.199470 -0.468443 -0.037107 -0.630872 0.207115 0.211907 0.214386 0.243783 0.207546 0.196814 0.271542 0.199411 0.204055 0.205426 0.186751 0.204477 0.204814 0.196012 0.200782 0.197984 0.200433 0.275295 0.277202 0.196862 0.194541 0.198491 0.214897 0.203282 0.191291 0.205500 0.213473 0.212217 0.259446 0.219229 0.00000 -9.95699 -9.94856 -9.92254 -9.91022 -9.90299 -9.90133 -9.89770 -9.89595 -9.89392 -9.89325 -9.89112 -9.88995 -9.88961 -9.88846 -9.88736 -9.88561 -1.04772 -1.00336 -0.96264 -0.78260 -0.74152 -0.73332 -0.71941 -0.70141 -0.68156 -0.66370 -0.64376 -0.61947 -0.59737 -0.58005 -0.56109 -0.54660 -0.52832 -0.52233 -0.50229 -0.49496 -0.49123 -0.47828 -0.44271 -0.43553 -0.42822 -0.42317 -0.41742 -0.41072 -0.40206 -0.40134 -0.39706 -0.39284 -0.38902 -0.38213 -0.37731 -0.37023 -0.36106 -0.35724 -0.35140 -0.34508 -0.34132 -0.32827 -0.32699 -0.32251 -0.32025 -0.31439 -0.30054 -0.29840 -0.29553 -0.29229 -0.28999 -0.28320 -0.27909 -0.27769 -0.26947 -0.26834 -0.26730 -0.26435 -0.24467 -0.21980 -0.09057 -0.06694 -0.02121 0.03521 0.05556 0.06309 0.07520 0.07779 0.08067 0.08674 0.09334 0.09675 0.10059 0.10844 0.11158 0.11723 0.12105 0.12523 0.12782 0.13184 0.13372 0.13491 0.13809 0.14292 0.14848 0.15158 0.15741 0.16050 0.16467 0.16807 0.16962 0.17544 0.17974 0.18196 0.18350 0.18807 0.18956 0.19585 0.19970 0.20601 0.21259 0.21379 0.21817 0.22197 0.22884 0.23489 0.23688 0.23953 0.24194 0.24767 0.25199 0.25460 0.25767 0.26989 0.27110 0.27697 0.28126 0.28625 0.29888 0.29952 0.30942 0.31062 0.31402 0.31840 0.32328 0.33018 0.33609 0.33675 0.34455 0.35033 0.35081 0.36012 0.36194 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13253 0.85909 0.96766 0.88891 1.16601 1.05673 1.16183 0.35480 0.22274 0.39371 1.13256 0.85908 0.98460 0.84708 1.12900 1.21474 1.02533 0.30689 0.36109 0.29583 1.13256 0.85909 0.98322 0.85056 1.23946 1.06626 1.06361 0.41250 0.20393 0.35456 1.17429 0.81422 0.72277 0.62378 0.87427 0.90072 0.88314 0.09961 0.14564 0.13947 1.17430 0.81419 0.72351 0.64779 0.87819 0.90013 0.87964 0.11653 0.17231 0.12474 1.17430 0.81424 0.72219 0.63203 0.87807 0.89423 0.88152 0.09663 0.13403 0.15871 1.17429 0.81407 0.72612 0.59182 0.85017 0.89320 0.89785 0.05914 0.06125 0.12913 1.17431 0.81421 0.72201 0.64153 0.87250 0.88137 0.89420 0.10948 0.15865 0.14886 1.17430 0.81423 0.72213 0.63113 0.88902 0.88291 0.88010 0.12284 0.10380 0.15996 1.17430 0.81425 0.72434 0.61049 0.89042 0.88431 0.88028 0.14776 0.13471 0.13629 1.17430 0.81423 0.72244 0.62849 0.88356 0.88869 0.88000 0.10932 0.11448 0.15427 1.17432 0.81422 0.72245 0.64044 0.87961 0.88659 0.88044 0.16297 0.13588 0.12726 1.17421 0.81421 0.72623 0.65983 0.90611 0.84533 0.95000 0.15826 0.06796 0.26157 1.17431 0.81424 0.72321 0.62427 0.89297 0.87891 0.88001 0.13107 0.09372 0.15467 1.17430 0.81425 0.72493 0.60869 0.90333 0.87114 0.87936 0.17437 0.09582 0.13251 1.17470 0.81381 0.80755 0.28269 0.86221 0.77538 0.77727 0.12942 0.08878 0.11824 1.17432 0.81423 0.72422 0.62840 0.89838 0.86767 0.87943 0.15808 0.08298 0.15309 1.17470 0.81394 0.80889 0.26931 0.80113 0.88576 0.73067 0.12874 0.04795 0.13341 1.17429 0.81421 0.72527 0.66360 0.86679 0.88456 0.91513 0.09462 0.14664 0.18370 1.17453 0.81417 0.76355 0.43929 0.87967 0.74997 0.92830 0.02400 0.23298 0.03662 1.17445 0.81428 0.75397 0.59900 0.92716 0.76493 0.91814 0.24539 0.27889 0.12504 0.51315 0.28992 0.51685 0.26524 0.51198 0.27618 0.51093 0.24908 0.51379 0.28845 0.51468 0.28181 0.50815 0.21484 0.51419 0.28789 0.51393 0.28414 0.51402 0.29112 0.51546 0.28910 0.51716 0.27471 0.51346 0.29072 0.51403 0.29868 0.51509 0.28163 0.51433 0.28952 0.51421 0.28823 0.50619 0.21636 0.50233 0.21832 0.51551 0.28414 0.51397 0.30054 0.51332 0.29865 0.51454 0.27181 0.51420 0.28810 0.51358 0.29436 0.51244 0.28603 0.51046 0.28111 0.51553 0.27382 0.51034 0.24597 0.51307 0.27343 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 O O O 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 H H H -0.204003 -0.156215 -0.165749 -0.377905 -0.431335 -0.385955 -0.197040 -0.417128 -0.380424 -0.397169 -0.369789 -0.424174 -0.563721 -0.367378 -0.378707 0.169934 -0.380810 0.205507 -0.468822 -0.043076 -0.601259 0.196932 0.217907 0.211846 0.239997 0.197762 0.203512 0.277010 0.197925 0.201926 0.194860 0.195439 0.208129 0.195818 0.187294 0.203282 0.196147 0.197558 0.277454 0.279347 0.200346 0.185496 0.188024 0.213647 0.197699 0.192060 0.201528 0.208437 0.210650 0.243686 0.213501 0.00000 1.97343112e+00 1.27784790e+00 -5.00543009e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0160 3.2480 -1.2723 6.1096 -159.0995 -137.5059 -128.4803 -10.3313 8.6280 -6.1188 -17.4043 4.1894 13.2149 -10.3313 8.6280 -6.1188 135.6442 26.5428 10.3800 31.5817 9.4642 -37.2209 -18.2521 -10.0667 15.9775 21.9135 -8383.5471 -4915.1630 -668.2467 13.7036 49.8558 -80.5905 8.2314 -161.5379 62.5240 -2138.2263 -1365.7970 -895.1562 -71.1764 -71.7639 7.7563 0 -928.3455853 4.114E-9 5.004E-5 -12.9396475,3.1146978,9.8249496,-7.6810404,6.4147421,-4.5492028 C01 [X(C18H30O3)] 1.9734311 1.2778479 -0.500543 @ -0.000087047 0.000151181 0.000120777 0.000005172 0.000002072 -0.000027662 -0.000011577 0.000219105 0.000086104 -0.000038351 0.000005064 0.000008874 0.000057133 -0.000016637 0.000015361 0.000013282 0.000007502 0.000040722 -0.000082965 -0.000020998 -0.000064077 0.000033500 -0.000039931 -0.000004068 -0.000077263 0.000025142 -0.000014946 0.000002153 0.000078814 0.000015593 0.000092221 -0.000077641 0.000033485 -0.000018301 0.000038184 -0.000013220 0.000060813 -0.000004437 0.000072907 0.000017650 -0.000057159 -0.000004877 0.000012870 -0.000028441 0.000050734 0.000015637 -0.000080110 -0.000000674 -0.000031790 -0.000018372 -0.000058979 0.000113154 -0.000302160 -0.000250563 0.000009935 0.000055986 0.000016298 -0.000028656 0.000013109 -0.000045428 0.000037410 -0.000042769 0.000070249 0.000017712 0.000001484 -0.000013016 0.000017855 -0.000003008 -0.000007079 -0.000015454 0.000000419 -0.000000793 -0.000003752 0.000008477 0.000006223 -0.000000559 -0.000006914 0.000004915 0.000004510 0.000028376 -0.000021515 0.000010091 0.000032526 0.000010876 -0.000006536 -0.000016218 -0.000002210 0.000000598 0.000012984 -0.000004360 0.000027411 -0.000022281 -0.000004005 -0.000009997 0.000008463 0.000003980 0.000010776 -0.000029199 -0.000016892 -0.000029497 -0.000005900 0.000029243 -0.000016364 -0.000003706 -0.000005003 -0.000004185 0.000016400 0.000005044 0.000001141 -0.000015554 0.000017060 -0.000015531 0.000006125 -0.000012142 -0.000016641 -0.000002623 -0.000013325 -0.000019494 0.000024264 -0.000004619 -0.000007885 0.000022227 -0.000000845 -0.000022622 0.000009625 0.000010089 -0.000032098 0.000004988 -0.000023129 0.000015432 0.000025491 -0.000012737 0.000007508 0.000013890 0.000009787 -0.000007792 -0.000006042 0.000002165 -0.000002019 -0.000012284 0.000008409 0.000001646 -0.000022719 0.000008037 0.000007322 0.000003821 -0.000011064 0.000032957 0.000004545 0.000000880 -0.000039516 0.000014839 -0.000010582 264.19079999999985 AuxInfo=1/0/N:21,20,19,17,15,14,12,11,10,9,8,6,4,5,13,7,18,16,3,2,1/CRV:1.3,2.3,17.3,18.3,19.1,20.1/rA:51OO1O1CCCCCCCCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s9;s10;s11;s7;s12;s14;s1s2s7;s15;s1s3s13;s17;s19;s20;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000118105 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,17,15,14,12,11,10,9,8,6,4,5,13,7,18,16,3,2,1/CRV:1.3,2.3,17.3,18.3,19.1,20.1/rA:51OO1O1CCCCCCCCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s9;s10;s11;s7;s12;s14;s1s2s7;s15;s1s3s13;s17;s19;s20;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11270.inp" -scrdir="/scratch/" chk=000118105-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 000118105 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000373 0.000092 0.090013 0.024080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.441120e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1666.1955519644 270 624 270 81 81 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 51 51 51 1.00e+00 60 F C18H30O3 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,17,15,14,12,11,10,9,8,6,4,5,13,7,18,16,3,2,1/CRV:1.3,2.3,17.3,18.3,19.1,20.1/rA:51OO1O1CCCCCCCCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s9;s10;s11;s7;s12;s14;s1s2s7;s15;s1s3s13;s17;s19;s20;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2701231 0.1669781 0.1113071 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= 17391 NPrTT= 86436 LenC2= 14935 LenP2D= 45233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.45D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -927.745058666151 -927.575618941352 0.169439724798 -928.078027475786 -0.502408534433 -927.766842265741 0.311185210045 -928.306225320791 -0.539383055050 -928.342792232772 -0.036566911981 -928.344734486633 -0.001942253861 -928.345129391428 -0.000394904795 -928.345153410222 -0.000024018795 -928.345504361379 -0.000350951157 -928.345501478398 0.000002882981 -928.345505406825 -0.000003928426 -928.345505368990 0.000000037835 -928.345505458129 -0.000000089140 -928.345505474244 -0.000000016115 -928.345505475013 -0.000000000769 -928.345505475111 -0.000000000098 -928.345505475120 -0.000000000009 -928.345505475 18 9.235154469954e+02 -5.492404383618e+03 1.974347879183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441573. IVT= 241048 IEndB= 241048 NGot= 939524096 MDV= 270033644 LenX= 270033644 LenY= 269960303 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679215292. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 2.06D+02 6.67D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 8.57D+01 2.31D+00. 153 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 2.32D-01 5.57D-02. 153 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 8.07D-05 8.22D-04. 66 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 5.60D-09 8.46D-06. 5 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 4.93D-13 8.14D-08. 1 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.31D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 684 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.529 -0.009 210.860 1.601 9.298 169.758 311.741 15.870 329.750 5.733 32.842 322.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5334.600S Tue Oct 3 15:43:01 2017 -18.83778 -18.79495 -18.79478 -10.05989 -10.05649 -9.95699 -9.94856 -9.92254 -9.91022 -9.90299 -9.90132 -9.89768 -9.89596 -9.89391 -9.89326 -9.89112 -9.88994 -9.88959 -9.88847 -9.88737 -9.88562 -1.04773 -1.00337 -0.96265 -0.78260 -0.74152 -0.73332 -0.71941 -0.70141 -0.68156 -0.66370 -0.64377 -0.61948 -0.59737 -0.58006 -0.56109 -0.54660 -0.52832 -0.52234 -0.50229 -0.49496 -0.49123 -0.47828 -0.44271 -0.43552 -0.42822 -0.42317 -0.41742 -0.41072 -0.40206 -0.40134 -0.39706 -0.39284 -0.38902 -0.38213 -0.37732 -0.37023 -0.36107 -0.35724 -0.35141 -0.34508 -0.34132 -0.32827 -0.32700 -0.32251 -0.32026 -0.31439 -0.30054 -0.29840 -0.29554 -0.29229 -0.28999 -0.28320 -0.27909 -0.27770 -0.26947 -0.26835 -0.26730 -0.26435 -0.24468 -0.21980 -0.09058 -0.06694 -0.02122 0.03521 0.05556 0.06308 0.07520 0.07780 0.08067 0.08674 0.09334 0.09675 0.10059 0.10844 0.11158 0.11723 0.12104 0.12523 0.12783 0.13184 0.13373 0.13492 0.13809 0.14292 0.14850 0.15158 0.15741 0.16050 0.16467 0.16807 0.16962 0.17544 0.17974 0.18197 0.18351 0.18807 0.18956 0.19585 0.19969 0.20601 0.21259 0.21378 0.21817 0.22197 0.22884 0.23489 0.23689 0.23953 0.24194 0.24768 0.25199 0.25460 0.25767 0.26988 0.27110 0.27698 0.28126 0.28625 0.29888 0.29951 0.30943 0.31062 0.31401 0.31840 0.32329 0.33027 0.33609 0.33676 0.34456 0.35033 0.35081 0.36012 0.36194 0.36631 0.37539 0.39137 0.39389 0.40490 0.40923 0.42274 0.42782 0.43114 0.43554 0.44059 0.44478 0.45732 0.45815 0.46776 0.47627 0.48167 0.49386 0.49459 0.50051 0.50342 0.50534 0.50997 0.51646 0.52452 0.54019 0.54604 0.57318 0.58234 0.58749 0.62564 0.63000 0.64434 0.65951 0.68569 0.70028 0.70657 0.72123 0.74856 0.75747 0.78165 0.79325 0.81383 0.84117 0.84652 0.85234 0.86068 0.86983 0.87954 0.88182 0.91121 0.91789 0.93617 0.95145 0.95416 0.98017 0.98326 0.98490 1.00306 1.00869 1.02198 1.02370 1.04133 1.05517 1.06579 1.07392 1.08779 1.09464 1.09940 1.11790 1.13056 1.13735 1.14788 1.15073 1.16675 1.17475 1.17934 1.20129 1.21684 1.23293 1.25187 1.27517 1.29782 1.30690 1.32527 1.35271 1.36570 1.38338 1.39423 1.45516 1.46736 1.48211 1.59738 1.67771 1.68953 22.33809 22.40746 22.42025 22.48611 22.50967 22.53216 22.55532 22.58812 22.61501 22.63796 22.64597 22.66066 22.66676 22.67244 22.67784 22.67886 22.68586 22.69774 41.46099 41.51220 41.51255 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 O O O 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 H H H -0.204010 -0.156189 -0.165727 -0.378236 -0.431410 -0.385250 -0.196834 -0.417286 -0.380284 -0.397506 -0.369172 -0.424284 -0.563733 -0.367354 -0.378729 0.169848 -0.380922 0.205493 -0.468831 -0.043010 -0.601307 0.196948 0.217941 0.211866 0.240015 0.197677 0.203331 0.276961 0.197891 0.201903 0.194846 0.195443 0.208106 0.195881 0.187180 0.203156 0.196117 0.197530 0.277442 0.279328 0.200337 0.185550 0.188032 0.213622 0.197719 0.192089 0.201549 0.208448 0.210606 0.243712 0.213506 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 O O O C C C C C C C C C C C C C C C C C C -0.204010 -0.156189 -0.165727 0.036653 0.020471 0.015758 0.080127 -0.017491 0.010005 0.006481 0.021163 -0.030637 -0.006963 0.018533 0.022926 0.169848 0.008886 0.205493 -0.058834 0.167596 -0.144089 0.00000 1.89933213e+00 -1.35933721e+00 5.66320449e-01 2.12529004e+02 -8.72886158e-03 2.10860185e+02 1.60062837e+00 9.29788996e+00 1.69757593e+02 -18.4664 -6.8060 -0.0005 -0.0002 0.0003 9.3411 14.9754 18.1859 30.7285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.1939 18.1365 30.6357 34.4444 44.7841 58.5113 69.1840 75.0946 86.9016 98.1827 98.8194 107.8413 124.2327 132.7616 135.8566 143.9795 176.8796 200.0684 231.8701 243.3071 266.0083 289.2786 298.9304 375.0363 378.3486 382.2043 393.7113 402.1801 447.5688 484.7482 491.4810 514.7015 563.7248 578.9322 587.5133 646.2564 680.4756 708.4880 718.5528 741.6831 758.8300 777.2860 785.7497 812.7370 820.3154 843.5112 854.5687 871.0792 881.5315 892.5129 902.1338 911.9399 957.8641 960.1114 983.2851 990.5763 1002.7776 1009.8469 1015.6056 1021.8198 1031.6939 1046.1884 1055.4161 1075.8501 1083.7003 1099.8694 1110.4405 1112.1754 1115.1741 1123.1868 1125.9095 1145.3368 1148.6373 1178.1918 1192.4285 1209.4051 1227.1132 1229.9385 1238.2687 1259.7775 1262.7671 1269.3484 1275.6459 1280.1408 1285.5715 1285.9994 1288.2144 1293.8164 1296.1204 1304.9582 1312.2522 1315.5884 1330.1120 1336.9469 1347.5408 1348.9563 1353.2097 1357.5167 1358.3772 1364.1337 1433.5505 1438.6959 1459.6355 1461.1889 1461.6437 1463.1608 1464.3985 1465.8556 1466.7896 1468.6646 1472.5851 1481.7986 1484.3980 1488.9218 1653.5758 1696.9630 1767.8329 2952.1624 2952.7459 2953.3811 2956.2620 2956.4531 2959.3476 2961.5891 2964.4664 2967.4339 2969.0407 2971.1540 2977.1765 2989.3929 2991.5949 2995.4472 3001.1960 3003.2940 3008.9248 3012.4348 3016.3717 3021.3343 3025.1388 3030.2630 3036.3249 3039.7855 3054.6644 3062.6123 3082.9320 3089.4291 3188.8452 4.2553 7.3245 4.9533 4.4086 3.7352 3.1918 3.8997 3.2893 2.8282 2.3583 2.7029 2.0472 2.0279 2.5619 10.0908 2.2409 3.3770 2.2258 2.2011 3.1395 2.7647 2.2348 2.7182 2.5523 2.5621 5.0219 2.1443 2.7722 2.2236 2.3082 2.4466 3.0180 4.4304 5.9494 7.9394 1.4117 5.4953 1.1447 1.1898 1.1906 1.2759 5.0412 1.3911 1.8765 9.5989 1.7021 1.9414 1.7846 2.6520 2.3032 1.8296 1.5215 1.6430 1.4377 1.7435 2.0317 2.1184 1.3011 1.7566 2.0018 2.4942 1.6099 2.3647 2.1983 1.9973 1.7560 2.4953 2.2234 2.2057 2.4743 2.0627 1.8253 1.7356 1.6145 1.4277 1.3862 1.3848 1.2453 1.3508 1.2927 1.3017 1.2710 1.2512 1.1922 1.2664 1.1977 1.1353 1.2562 1.1628 1.1245 1.3646 1.3358 1.4482 1.4586 1.4339 1.4102 1.4045 1.5631 1.4912 1.5279 1.1780 1.0806 1.0703 1.1006 1.0723 1.0802 1.0840 1.0890 1.0821 1.0871 1.0847 1.0970 1.0964 1.0949 4.6101 12.8276 12.8400 1.0594 1.0599 1.0597 1.0598 1.0603 1.0607 1.0619 1.0617 1.0617 1.0618 1.0632 1.0674 1.0768 1.0947 1.0956 1.0965 1.0997 1.1001 1.0666 1.0998 1.1009 1.0985 1.1023 1.1035 1.1029 1.1027 1.0830 1.0705 1.0971 1.1150 0.0000 0.0014 0.0027 0.0031 0.0044 0.0064 0.0110 0.0109 0.0126 0.0134 0.0156 0.0140 0.0184 0.0266 0.1097 0.0274 0.0622 0.0525 0.0697 0.1095 0.1153 0.1102 0.1431 0.2115 0.2161 0.4322 0.1958 0.2642 0.2624 0.3196 0.3482 0.4711 0.8295 1.1748 1.6146 0.3474 1.4992 0.3385 0.3619 0.3859 0.4329 1.7945 0.5060 0.7303 3.8057 0.7135 0.8353 0.7978 1.2142 1.0810 0.8773 0.7455 0.8882 0.7808 0.9932 1.1746 1.2551 0.7818 1.0675 1.2315 1.5642 1.0381 1.5519 1.4991 1.3820 1.2516 1.8128 1.6204 1.6162 1.8391 1.5406 1.4108 1.3492 1.3205 1.1961 1.1946 1.2285 1.1099 1.2203 1.2087 1.2230 1.2066 1.1996 1.1511 1.2331 1.1670 1.1100 1.2389 1.1509 1.1282 1.3845 1.3621 1.5095 1.5361 1.5341 1.5119 1.5153 1.6972 1.6211 1.6751 1.4264 1.3178 1.3436 1.3845 1.3498 1.3625 1.3696 1.3787 1.3717 1.3815 1.3859 1.4191 1.4234 1.4302 7.4269 21.7641 23.6427 5.4399 5.4447 5.4459 5.4568 5.4603 5.4733 5.4876 5.4973 5.5083 5.5150 5.5301 5.5744 5.6695 5.7726 5.7920 5.8188 5.8443 5.8685 5.7027 5.8957 5.9212 5.9230 5.9635 5.9941 6.0046 6.0622 5.9848 5.9948 6.1694 6.6800 0.2536 0.2880 0.8873 0.5634 3.3888 4.4399 0.3011 0.8723 0.7318 0.1220 0.1267 0.2114 0.3559 0.0605 4.0201 0.2723 1.9165 0.0901 0.6991 0.1128 0.7899 1.3184 1.2368 2.3558 2.2017 7.9039 0.6421 0.7489 1.1790 1.4035 0.7702 1.1691 22.1725 26.3299 4.4058 15.1192 17.9123 10.3682 26.3376 2.5953 1.6611 2.7952 4.7718 0.8238 252.9397 4.8916 3.6904 1.1206 32.2099 15.7685 0.1572 6.0475 84.2642 34.1030 2.3341 33.9719 7.0703 23.8693 15.4137 16.4660 53.4213 9.8418 0.0253 5.5754 5.4878 50.5699 20.7095 9.1547 3.0645 75.0519 28.0860 23.1664 2.1314 2.7321 1.6296 1.5972 5.0516 8.2141 0.6474 1.1890 4.9559 1.8391 1.3192 0.2621 2.2541 1.7023 1.0374 5.2514 0.1670 4.2793 3.0311 0.6677 0.5016 0.3223 2.1669 0.7056 1.1255 1.8921 4.3565 3.8678 4.6660 23.0242 3.5444 15.6551 11.3640 0.7764 1.3540 5.9290 2.6624 0.8995 3.8733 33.4912 11.8598 2.5458 15.6541 520.1038 97.8215 3.7971 6.9683 16.1809 25.9005 4.5939 5.6789 24.5388 9.0604 153.8810 49.8492 26.3528 31.3147 18.1875 8.2082 9.5040 1.3243 5.8708 6.6926 1.5686 64.0399 3.2907 17.4451 66.4288 163.9390 168.2007 76.3110 59.1345 2.4648 2.3876 13.7986 8 8 8 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 1 1 1 -0.07 -0.02 0.09 -0.07 -0.01 0.06 -0.06 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