Gaussian 09 GINC-KIMIK2076 CBGUSER 000193656 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 404.2511999999997 0 1 AuxInfo=1/0/N:31,29,30,14,27,28,13,19,20,23,24,16,21,22,18,26,12,15,25,17,9,10,8,7,6,11,1,3,4,5,2/E:(2,3)(5,6)(8,9)(10,11)(21,22)(29,30)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,20.3,23.2,27.1,28.1,29.1,30.1/rA:55O1OO1O1O1NNN2NNNCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4s5;s6;s12;s13;s1s7s12;s8s14;s2s3s6;s7;s18;s18;s2;s21;s19;s20;s8s9s10;s11s23s24;s22;s22;s27;s28;s29s30;s12;s13;s13;s14;s14;s16;s16;s6;s7;s19;s20;s21;s21;s23;s24;s27;s28;s29;s30;s9;s9;s10;s10;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18951.inp" -scrdir="/scratch/" chk=000193656.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 000193656 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 16 16 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 27 27 28 28 29 29 30 30 31 15 17 21 17 11 11 12 17 39 15 18 40 16 25 25 51 52 25 53 54 26 13 15 32 14 33 34 16 35 36 37 38 19 20 23 41 24 42 22 43 44 27 28 26 45 26 46 29 47 30 48 31 49 31 50 55 1.2141 1.3709 1.4724 1.2241 1.2218 1.2214 1.4773 1.389 1.0202 1.4096 1.4222 1.0452 1.4688 1.3092 1.4386 1.021 1.0159 1.4292 1.0223 1.0144 1.4696 1.5376 1.5588 1.1313 1.5321 1.1098 1.1132 1.5433 1.1107 1.1066 1.1136 1.116 1.4095 1.4174 1.3897 1.0961 1.3873 1.0906 1.4996 1.1075 1.1064 1.4021 1.4032 1.4061 1.097 1.4077 1.0968 1.398 1.0891 1.3966 1.0938 1.3985 1.0891 1.3992 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 12 12 17 15 15 18 16 25 25 51 25 25 53 4 4 5 6 6 6 13 13 15 12 12 12 14 14 33 13 13 13 16 16 35 1 1 7 8 8 8 14 14 37 2 2 3 7 7 19 18 18 23 18 18 24 2 2 2 22 22 43 21 21 27 19 19 26 20 20 26 8 8 9 11 11 23 22 22 29 22 22 30 27 27 31 28 28 31 29 29 30 2 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 21 17 39 39 18 40 40 25 51 52 52 53 54 54 5 26 26 13 15 32 15 32 32 14 33 34 33 34 34 16 35 36 35 36 36 7 12 12 14 37 38 37 38 38 3 6 6 19 20 20 23 41 41 24 42 42 22 43 44 43 44 44 27 28 28 26 45 45 26 46 46 9 10 10 23 24 24 29 47 47 30 48 48 31 49 49 31 50 50 30 55 55 116.5021 120.0064 118.7198 120.926 126.1562 118.0037 115.6562 122.3929 112.8033 114.0411 109.8274 115.3823 116.1366 110.0836 124.5226 117.7039 117.7736 111.3509 109.1113 109.1432 111.1838 108.1868 107.7746 114.492 109.1807 107.7592 109.8003 109.6628 105.5482 111.4195 110.0747 111.0843 109.7734 108.9934 105.311 122.7875 123.9913 113.1895 112.5303 111.7273 105.2871 110.7861 109.8827 106.2847 125.1376 109.4026 125.3977 122.773 116.9063 120.3163 119.688 120.3527 119.9593 119.7498 120.5299 119.7202 109.4573 100.1174 108.9921 113.9544 113.0841 110.382 120.2434 119.8198 119.9367 119.8286 120.6582 119.5132 119.6577 120.873 119.4692 117.7149 128.5674 113.6929 119.6948 119.5457 120.7594 119.8871 120.2894 119.8232 119.9446 119.7282 120.324 120.1258 119.8708 120.0034 120.0891 119.8967 120.0143 120.014 119.9936 119.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 17 17 17 17 39 39 39 12 12 39 39 18 18 40 40 15 15 40 40 25 25 25 16 16 51 51 52 52 53 53 54 54 4 4 5 5 6 6 6 15 15 15 32 32 32 6 6 13 13 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 7 7 20 20 7 7 19 19 18 18 41 41 18 18 42 42 2 2 43 43 44 44 21 21 28 28 21 21 27 27 19 19 45 45 20 20 46 46 22 22 47 47 22 22 48 48 27 27 49 49 28 28 50 50 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 17 17 21 21 21 12 12 12 12 12 12 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 25 25 25 25 25 25 25 25 25 25 26 26 26 26 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 22 22 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 3 6 22 43 44 13 15 32 13 15 32 2 3 2 3 1 12 1 12 19 20 19 20 14 37 38 9 10 8 10 8 10 8 9 8 9 23 24 23 24 14 33 34 14 33 34 14 33 34 1 7 1 7 1 7 16 35 36 16 35 36 16 35 36 8 37 38 8 37 38 8 37 38 23 41 23 41 24 42 24 42 26 45 26 45 26 46 26 46 27 28 27 28 27 28 29 47 29 47 30 48 30 48 11 24 11 24 11 23 11 23 31 49 31 49 31 50 31 50 30 55 30 55 29 55 29 55 -4.9148 177.8263 -84.1803 155.7905 39.9696 151.817 -85.0851 32.4485 -21.476 101.6219 -140.8445 -173.5674 9.1825 -0.4249 -177.6749 0.7014 178.7268 175.5392 -6.4353 -5.2296 175.5287 179.8264 0.5847 70.1271 -55.2459 -170.1973 -173.1296 8.8106 -4.7122 173.6313 -130.9008 47.4427 -27.9196 153.9561 -158.9289 22.9467 -179.9746 0.062 0.035 -179.9284 55.8471 -67.6975 178.1342 -66.0572 170.3983 56.23 175.7831 52.2385 -61.9298 -107.9885 74.0136 15.2089 -162.789 133.6173 -44.3806 155.6634 33.6399 -82.6051 -81.1248 156.8516 40.6067 34.4175 -87.606 156.1491 -160.1137 -34.2298 82.9139 -37.9161 87.9678 -154.8885 76.9499 -157.1661 -40.0224 -179.1223 0.9323 0.0944 -179.851 179.1574 -0.9493 -0.1039 179.7893 -0.0345 179.9489 179.9112 -0.1055 0.053 -179.9904 -179.8411 0.1155 -94.7722 85.3274 16.3783 -163.5222 143.5083 -36.3921 -179.3038 0.8852 0.5965 -179.2145 179.3765 -1.2724 -0.5242 178.8269 -179.979 -0.0161 0.0374 -179.9996 179.9695 0.0065 0.0123 -179.9507 -0.2493 179.8375 179.5626 -0.3506 0.1039 -179.8765 -179.2432 0.7763 -0.1712 179.9043 179.7418 -0.1826 0.2441 -179.8314 -179.7755 0.149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 330 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 55 55 55 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= 27495 NPrTT= 141438 LenC2= 20239 LenP2D= 59568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 4.35D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00417 0.00586 0.00748 0.00766 0.00772 0.00955 0.01048 0.01148 0.01201 0.01301 0.01386 0.01447 0.01531 0.01542 0.01624 0.01637 0.01779 0.01892 0.01937 0.01949 0.02026 0.02044 0.02061 0.02084 0.02086 0.02093 0.02102 0.02104 0.02105 0.02111 0.02112 0.02114 0.02119 0.02145 0.02153 0.02323 0.02380 0.03579 0.03819 0.04285 0.04671 0.04772 0.04844 0.05102 0.05934 0.06139 0.06340 0.06993 0.07168 0.07609 0.08098 0.08578 0.08909 0.09775 0.11164 0.11803 0.12454 0.13038 0.13995 0.15732 0.15920 0.15966 0.15977 0.15991 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16014 0.16047 0.16062 0.17130 0.19573 0.20396 0.21793 0.21891 0.21991 0.22001 0.22002 0.22123 0.22826 0.22940 0.23489 0.23959 0.24156 0.24465 0.24869 0.24907 0.24978 0.25000 0.25009 0.25067 0.25076 0.25169 0.25464 0.26222 0.27691 0.28681 0.29174 0.30373 0.31799 0.32028 0.32158 0.32249 0.32475 0.32725 0.32772 0.32857 0.32975 0.32994 0.33253 0.33825 0.34018 0.34038 0.34362 0.34737 0.34761 0.34874 0.34903 0.34909 0.34915 0.34922 0.35961 0.37277 0.38936 0.40348 0.40363 0.41443 0.41549 0.41627 0.41694 0.43325 0.43870 0.43945 0.44026 0.44290 0.44353 0.44919 0.45204 0.45340 0.45559 0.45856 0.45861 0.46186 0.46874 0.47368 0.49179 0.51635 0.56868 0.68970 0.72301 0.73460 0.93702 0.94667 0.97635 RFO step: Lambda=-1.35954189D-07. 1 2 0.00113558 0.00000066 0.00000022 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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1.87653 1.87359 1.90110 1.85868 2.17506 1.94306 2.16494 2.15588 2.03828 2.08898 2.08922 2.08407 2.10988 2.10518 2.08521 2.09279 1.94298 1.78836 1.87621 1.95865 1.95632 1.93281 2.10046 2.10101 2.08172 2.08876 2.11443 2.08000 2.07443 2.12406 2.08470 2.06688 2.22588 1.99042 2.08352 2.07987 2.11980 2.10278 2.08724 2.09316 2.09915 2.08006 2.10391 2.09354 2.09439 2.09524 2.09684 2.09254 2.09380 2.09233 2.09496 2.09589 -0.04834 3.10926 -1.58836 2.59800 0.56043 2.70596 -1.39838 0.62829 -0.35835 1.82050 -2.43601 -3.01130 0.14619 0.05295 -3.07274 0.02456 3.14006 3.08732 -0.08036 -0.08909 3.06212 3.13276 0.00079 1.33722 -0.79844 -2.84193 -3.06248 0.07363 -0.03822 3.10813 -2.60668 0.53967 -0.08226 3.05405 -2.88767 0.24864 -3.13803 0.00281 0.00414 -3.13821 0.98503 -1.18313 3.09670 -1.19598 2.91905 0.91569 3.03285 0.86469 -1.13867 -2.02182 1.14548 0.14226 -2.97362 2.23006 -0.88583 2.38254 0.29334 -1.78023 -1.75870 2.43529 0.36172 0.29167 -1.79753 2.41208 -2.99012 -0.80301 1.20295 -0.87449 1.31262 -2.96460 1.14395 -2.95212 -0.94615 -3.13357 0.00401 -0.00186 3.13571 3.13419 -0.00938 0.00183 3.14145 -0.00037 3.13908 -3.13788 0.00157 0.00044 3.14048 -3.13916 0.00088 -1.60538 1.53687 0.38765 -2.75329 2.57556 -0.56538 3.13883 -0.00101 -0.00341 3.13994 -3.13775 -0.00784 0.00448 3.13440 -3.13965 0.00272 0.00404 -3.13678 3.13962 -0.00274 -0.00045 3.14037 0.00114 3.13910 3.14098 -0.00425 -0.00331 -3.14019 -3.13306 0.01324 0.00008 3.13854 -3.13788 0.00058 0.00100 -3.13746 3.13788 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000015 0.005008 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.516636e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 16 16 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 27 27 28 28 29 29 30 30 31 15 17 21 17 11 11 12 17 39 15 18 40 16 25 25 51 52 25 53 54 26 13 15 32 14 33 34 16 35 36 37 38 19 20 23 41 24 42 22 43 44 27 28 26 45 26 46 29 47 30 48 31 49 31 50 55 1.2687 1.3868 1.5127 1.2771 1.2941 1.2936 1.4817 1.3694 1.0223 1.389 1.4133 1.0446 1.4725 1.3189 1.4063 1.0188 1.0189 1.402 1.0227 1.0178 1.4757 1.5413 1.5654 1.109 1.5561 1.1061 1.106 1.5569 1.1058 1.1071 1.1164 1.1065 1.425 1.4265 1.4052 1.0904 1.4016 1.0959 1.5113 1.1007 1.1031 1.418 1.4194 1.4125 1.0932 1.4143 1.0928 1.4126 1.097 1.412 1.0959 1.4145 1.0955 1.415 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 17 12 12 17 15 15 18 16 25 25 51 25 25 53 4 4 5 6 6 6 13 13 15 12 12 12 14 14 33 13 13 13 16 16 35 1 1 7 8 8 8 14 14 37 2 2 3 7 7 19 18 18 23 18 18 24 2 2 2 22 22 43 21 21 27 19 19 26 20 20 26 8 8 9 11 11 23 22 22 29 22 22 30 27 27 31 28 28 31 29 29 30 2 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 21 17 39 39 18 40 40 25 51 52 52 53 54 54 5 26 26 13 15 32 15 32 32 14 33 34 33 34 34 16 35 36 35 36 36 7 12 12 14 37 38 37 38 38 3 6 6 19 20 20 23 41 41 24 42 42 22 43 44 43 44 44 27 28 28 26 45 45 26 46 46 9 10 10 23 24 24 29 47 47 30 48 48 31 49 49 31 50 50 30 55 55 116.2418 122.5904 118.6 118.6644 128.6892 114.5112 116.6579 117.9426 114.1519 119.7336 117.5814 120.9048 119.6028 116.7844 123.8364 118.0384 118.1252 110.1543 111.8847 106.8577 111.6843 109.6362 106.4238 114.4769 108.1424 106.968 110.9443 109.111 106.859 111.6354 110.2986 111.3842 107.7046 108.5178 107.1215 124.3739 123.1302 112.4778 113.52 112.7664 107.5192 107.3431 108.9209 106.4996 124.6218 111.3288 124.0416 123.5203 116.7867 119.6907 119.7037 119.4074 120.8885 120.6178 119.4733 119.9088 111.3237 102.4671 107.4956 112.2246 112.0877 110.7435 120.3478 120.378 119.2742 119.6756 121.1485 119.1758 118.8549 121.6999 119.4452 118.4246 127.5257 114.0488 119.3759 119.1669 121.4572 120.48 119.5908 119.9291 120.2724 119.1785 120.5456 119.9513 119.9996 120.0488 120.1397 119.8937 119.966 119.8819 120.0324 120.0855 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 17 17 17 17 17 17 39 39 39 12 12 39 39 18 18 40 40 15 15 40 40 25 25 25 16 16 51 51 52 52 53 53 54 54 4 4 5 5 6 6 6 15 15 15 32 32 32 6 6 13 13 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 7 7 20 20 7 7 19 19 18 18 41 41 18 18 42 42 2 2 43 43 44 44 21 21 28 28 21 21 27 27 19 19 45 45 20 20 46 46 22 22 47 47 22 22 48 48 27 27 49 49 28 28 50 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 17 17 21 21 21 12 12 12 12 12 12 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 25 25 25 25 25 25 25 25 25 25 26 26 26 26 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 22 22 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 3 6 22 43 44 13 15 32 13 15 32 2 3 2 3 1 12 1 12 19 20 19 20 14 37 38 9 10 8 10 8 10 8 9 8 9 23 24 23 24 14 33 34 14 33 34 14 33 34 1 7 1 7 1 7 16 35 36 16 35 36 16 35 36 8 37 38 8 37 38 8 37 38 23 41 23 41 24 42 24 42 26 45 26 45 26 46 26 46 27 28 27 28 27 28 29 47 29 47 30 48 30 48 11 24 11 24 11 23 11 23 31 49 31 49 31 50 31 50 30 55 30 55 29 55 29 -2.7737 178.2056 -91.0111 148.8468 32.1015 155.0095 -80.1296 35.9805 -20.5478 104.3131 -139.5768 -172.5588 8.4137 2.9958 -176.0318 1.3835 179.8739 176.8637 -4.6458 -5.1179 175.4341 179.4838 0.0359 76.5946 -45.7645 -162.8593 -175.4338 4.2005 -2.2176 178.1 -149.4086 30.909 -4.6743 174.9735 -165.4331 14.2147 -179.803 0.1499 0.2445 -179.8026 56.502 -67.725 177.4998 -68.4736 167.2993 52.5241 173.8206 49.5935 -65.1817 -115.8271 65.6607 8.1808 -170.3314 127.7998 -50.7124 136.5242 16.8193 -101.9927 -100.7531 139.542 20.73 16.716 -102.9889 138.1991 -171.3588 -46.0448 68.8895 -50.1351 75.1789 -169.8868 65.5123 -169.1737 -54.2394 -179.5445 0.2102 -0.1118 179.6428 179.5796 -0.5353 0.1094 179.9945 -0.0186 179.8524 -179.7695 0.1015 0.024 179.9356 -179.8605 0.051 -91.9931 88.0402 22.2018 -157.765 147.5627 -32.4041 179.8416 -0.059 -0.1913 179.9081 -179.7786 -0.4528 0.2543 179.5801 -179.8921 0.1562 0.2344 -179.7174 179.8899 -0.1582 -0.0237 179.9282 0.063 179.8563 179.9633 -0.2434 -0.1897 -179.9222 -179.5061 0.7613 0.0042 179.8286 -179.789 0.0354 0.0591 -179.7652 179.7914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 404.2511999999997 AuxInfo=1/0/N:31,29,30,14,27,28,13,19,20,23,24,16,21,22,18,26,12,15,25,17,9,10,8,7,6,11,1,3,4,5,2/E:(2,3)(5,6)(8,9)(10,11)(21,22)(29,30)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,20.3,23.2,27.1,28.1,29.1,30.1/rA:55O1OO1O1O1NNN2NNNCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4s5;s6;s12;s13;s1s7s12;s8s14;s2s3s6;s7;s18;s18;s2;s21;s19;s20;s8s9s10;s11s23s24;s22;s22;s27;s28;s29s30;s12;s13;s13;s14;s14;s16;s16;s6;s7;s19;s20;s21;s21;s23;s24;s27;s28;s29;s30;s9;s9;s10;s10;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1209126 0.0755098 0.0490910 -14.21579 -14.05917 -14.05307 -13.99665 -13.99123 -13.95008 -10.07232 -10.03500 -9.98514 -9.98286 -9.97937 -9.97293 -9.96427 -9.93727 -9.93474 -9.93471 -9.92597 -9.92486 -9.91927 -9.91780 -9.91660 -9.91606 -9.91508 -9.91495 -9.91285 -9.89939 -1.16638 -1.05338 -1.01628 -0.99529 -0.97162 -0.88895 -0.87846 -0.87461 -0.81672 -0.79961 -0.78472 -0.78219 -0.75025 -0.73876 -0.71994 -0.71281 -0.69217 -0.68390 -0.65574 -0.64451 -0.60449 -0.59409 -0.57648 -0.56442 -0.56360 -0.54790 -0.54392 -0.53578 -0.52021 -0.51501 -0.51065 -0.49726 -0.49187 -0.48213 -0.47623 -0.46784 -0.46305 -0.45896 -0.45092 -0.44287 -0.43298 -0.42860 -0.42577 -0.41971 -0.41868 -0.41606 -0.40865 -0.40365 -0.40284 -0.39574 -0.39263 -0.39132 -0.38757 -0.37953 -0.37622 -0.37450 -0.36179 -0.34610 -0.34570 -0.33466 -0.33369 -0.32985 -0.32632 -0.32288 -0.31019 -0.30855 -0.30582 -0.29568 -0.27821 -0.27150 -0.27010 -0.26596 -0.25797 -0.25550 -0.24185 -0.23988 -0.23645 -0.22879 -0.22517 -0.21078 -0.18210 -0.17399 -0.11888 -0.06701 -0.06209 -0.05762 -0.04850 -0.03023 -0.01846 0.01132 0.04393 0.05230 0.05843 0.06272 0.06941 0.07507 0.08412 0.08772 0.08890 0.09376 0.10113 0.10507 0.10639 0.11694 0.11823 0.12106 0.12440 0.12860 0.13081 0.13617 0.13811 0.14112 0.14373 0.14580 0.14817 0.15307 0.15625 0.15954 0.16298 0.17504 0.17691 0.18254 0.18557 0.18672 0.19726 0.19853 0.21207 0.21256 0.21443 0.21651 0.22522 0.22717 0.23250 0.24538 0.24678 0.25302 0.25571 0.25662 0.26197 0.26524 0.26895 0.26985 0.27446 0.27663 0.28171 0.28443 0.29153 0.30001 0.30586 0.31047 0.31135 0.31699 0.32002 0.32492 0.32714 0.33358 0.33467 0.33869 0.34090 0.34285 0.34857 0.35296 0.35723 0.36254 0.36912 0.37073 0.37221 0.37431 0.37872 0.38327 0.38676 0.38927 0.39350 0.39775 0.40144 0.40637 0.41330 0.41592 0.41871 0.42528 0.42930 0.43536 0.43814 0.44565 0.45244 0.45979 0.46178 0.46463 0.46612 0.47548 0.48072 0.49049 0.49333 0.50018 0.50694 0.51490 0.52057 0.52666 0.52759 0.54130 0.55789 0.55955 0.56497 0.57085 0.58375 0.59080 0.59626 0.60210 0.60726 0.61289 0.62298 0.63018 0.63226 0.64319 0.64348 0.65030 0.66145 0.68078 0.68480 0.68587 0.70094 0.70773 0.71425 0.72313 0.72524 0.73404 0.74010 0.75491 0.75908 0.77655 0.78596 0.79710 0.81085 0.81998 0.82705 0.83617 0.85212 0.85814 0.86917 0.88178 0.88687 0.89981 0.90295 0.90494 0.91056 0.91532 0.93315 0.93629 0.94422 0.95372 0.95963 0.96666 0.97409 0.98147 0.99116 0.99917 1.00314 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-0.02675 -0.00511 -0.02644 0.00637 -0.01229 0.00424 0.07699 0.15071 0.00347 -0.00998 0.00622 0.00797 0.00141 0.03281 0.00023 -0.03406 -0.02141 0.00054 -0.00047 -0.00297 -0.00324 -0.00035 0.00035 0.00239 0.00000 0.00005 0.00022 0.00029 -0.00281 0.00055 -0.00687 -0.00182 0.00678 -0.00596 -0.00308 0.03364 -0.01931 0.00054 -0.01532 -0.00652 0.00700 0.47212 -0.11377 0.32183 -0.45243 0.06767 -0.03797 0.02138 0.11269 -0.22223 -0.24171 -0.37827 0.14864 -0.05437 -0.36710 0.12200 -0.14742 -0.46492 0.07045 -0.05448 0.23451 0.09814 -0.11132 0.10256 -0.00089 0.07334 -0.00250 0.01698 0.03207 -0.03520 -0.16017 -0.12826 -0.41407 -0.43854 0.56020 0.58317 -0.23358 0.59311 0.28152 0.20698 0.05304 0.06159 -0.08553 0.04647 0.06773 0.24265 0.18260 0.30689 -0.18342 -0.13298 0.06910 -0.30606 0.23735 0.05612 -0.16827 0.20296 0.03079 0.20216 0.06215 -0.15506 0.42825 0.23040 0.28323 -0.13489 -0.11198 -0.01099 -0.75134 -1.03373 2.56890 -0.46630 -0.04959 0.02229 0.09403 -0.06475 -0.57560 0.14620 -0.99866 0.00810 -0.15234 0.11390 -0.21302 -0.15882 0.04557 0.14085 0.12727 0.13530 0.08239 -0.15035 0.07109 -0.03616 0.02785 -0.05536 0.12060 0.03923 -0.03661 0.21945 -0.08774 -0.03606 -0.08116 -0.04234 0.19338 0.05511 -0.03591 -0.24794 0.07371 -0.15865 0.17339 -0.12699 0.38550 -0.08612 2.81571 0.73457 -0.37087 1.05163 -1.23666 -1.32077 -1.47519 -0.03567 0.20777 0.04722 0.35858 -0.47705 -0.07239 -0.54098 0.04518 -0.17168 0.10163 -0.27776 -0.26396 -0.22630 -0.27109 -0.18310 -0.09676 -0.09168 -0.04555 0.22098 0.13380 0.10901 0.52846 -0.02853 -0.09850 -0.10608 -0.07397 -0.27336 -0.03225 0.01016 0.36035 0.02809 -0.57375 -0.33939 0.35330 -0.32455 0.06608 0.18240 -0.02404 0.26810 -0.00638 -0.16287 -0.50392 0.04157 -0.85434 -0.23587 -0.42147 0.20268 0.23658 -0.11326 0.09907 -0.21746 -0.10108 2.04162 0.20118 -0.91045 0.11301 -0.53115 -1.53057 1.12820 0.68125 -0.19213 -0.96917 -1.73755 -0.48119 -0.86379 1.59433 -0.88750 0.64020 -1.01729 0.10291 -0.21781 -0.03585 0.22334 0.14811 -0.29176 -1.58998 1.18431 0.75003 -0.02701 0.01055 0.18614 -0.08434 0.24673 -0.00208 -0.01198 -0.08911 0.02891 0.00167 0.00829 0.10242 -0.00233 0.00065 -0.00567 0.00042 -0.09381 0.02752 -0.00119 0.00121 0.04373 0.00204 -0.01857 0.00194 0.00127 -0.03437 0.00001 0.00028 -0.00176 0.00014 -0.00015 0.00008 0.00036 0.01823 0.00686 0.00462 0.00019 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -7.1832 0.0688 0.7235 7.2199 -207.1134 -197.6969 -174.9456 -31.1211 -3.3899 0.3031 -13.8615 -4.4450 18.3064 -31.1211 -3.3899 0.3031 -488.1735 79.9513 -34.3245 -1.5286 -139.2411 -34.4948 -20.8756 36.8241 -41.9370 25.2809 -17696.6791 -10392.1980 -1145.1208 -990.2032 -120.9730 -2.8958 -277.1016 -13.8910 -645.4398 -4770.5980 -2661.9430 -1703.8491 -98.7281 -273.5054 124.7495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.2511999999997 AuxInfo=1/0/N:31,29,30,14,27,28,13,19,20,23,24,16,21,22,18,26,12,15,25,17,9,10,8,7,6,11,1,3,4,5,2/E:(2,3)(5,6)(8,9)(10,11)(21,22)(29,30)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,20.3,23.2,27.1,28.1,29.1,30.1/rA:55O1OO1O1O1NNN2NNNCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4s5;s6;s12;s13;s1s7s12;s8s14;s2s3s6;s7;s18;s18;s2;s21;s19;s20;s8s9s10;s11s23s24;s22;s22;s27;s28;s29s30;s12;s13;s13;s14;s14;s16;s16;s6;s7;s19;s20;s21;s21;s23;s24;s27;s28;s29;s30;s9;s9;s10;s10;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1169195 0.0759745 0.0491785 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= 327 327 327 327 327 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 27495 NPrTT= 141438 LenC2= 20241 LenP2D= 59460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 4.63D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 324 326 327 327 327 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1478.53470352280 -1478.66638129888 -0.131677776084 -1472.52331545404 6.143065844841 -1478.84501501248 -6.321699558437 -1477.08282175172 1.762193260764 -1479.17615679838 -2.093335046658 -1479.20153506342 -0.025378265040 -1479.23022012616 -0.028685062747 -1479.23326511719 -0.003044991029 -1479.23743210458 -0.004166987385 -1479.23758500090 -0.000152896328 -1479.23759490089 -0.000009899986 -1479.23765232791 -0.000057427015 -1479.23766019228 -0.000007864369 -1479.23765638401 0.000003808261 -1479.23766296035 -0.000006576337 -1479.23766347445 -0.000000514096 -1479.23766360087 -0.000000126422 -1479.23766360393 -0.000000003058 -1479.23766360404 -0.000000000116 -1479.23766360415 -0.000000000112 -1479.23766360 21 1.473608305691e+03 -9.247198381833e+03 3.397472469844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407448 IEndB= 407448 NGot= 402653184 MDV= 402390899 LenX= 402390899 LenY= 402262294 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. -2.82609366e+00 2.70757528e-02 2.84660123e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 8 7 7 7 7 7 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 0.046138947 -0.055703225 -0.017465209 -0.000486235 -0.012456010 -0.008879114 0.023558664 0.040535269 0.042075259 0.003740434 0.096319704 0.011281570 0.073905618 -0.059840476 -0.018996752 -0.001832848 0.008212606 0.012068005 -0.001446900 0.003455459 -0.000550744 -0.001109377 -0.003103601 -0.006294100 -0.001592820 0.002045769 0.013519819 -0.016127953 -0.002077867 -0.006408250 -0.062361513 -0.028901464 0.006221411 -0.002055061 0.005003725 0.009437604 -0.002536199 0.001379477 0.008551712 0.002395276 0.003017936 -0.008065731 -0.040756726 0.059435363 0.026168611 -0.003277247 -0.011665920 -0.003939628 -0.008540699 -0.055145405 -0.037217039 -0.018609142 -0.003486777 0.002383476 0.000366966 -0.015265114 -0.001834689 -0.004902711 -0.002678941 0.000444061 0.000326901 0.005134167 -0.012730412 0.006407795 0.004795592 -0.008413545 0.015127399 0.000895677 -0.002223909 0.008535020 0.014359098 0.000495372 0.006467454 -0.003809680 -0.004571352 -0.010567944 -0.005732202 0.000882719 -0.001980776 -0.001217020 -0.005417780 0.008772796 0.003389603 0.006404376 -0.010010619 -0.002326367 -0.004485765 0.001142639 0.001535618 0.009811071 -0.008756587 0.001257408 0.006719842 0.002547205 -0.003058386 -0.013761048 0.001074253 0.002152471 0.000006730 -0.000515180 0.002285305 -0.003778470 -0.002691384 -0.003783713 0.004417426 -0.002058359 -0.001888581 -0.000061045 0.001815576 0.003571731 0.000619279 0.004292315 0.004792224 0.001849614 -0.001641230 0.002550118 -0.001369555 0.001496085 -0.010301902 -0.002580768 -0.000468459 0.005869579 0.000720098 -0.003349477 0.000884878 0.000673907 -0.002712883 0.006429615 0.004590005 -0.001569136 -0.000612860 0.000445629 -0.001392485 0.002047624 0.000533433 0.000716312 -0.002275460 -0.000438600 0.000214285 -0.000607287 -0.005053955 0.000498949 0.000826811 -0.000618269 -0.004236934 -0.000437985 -0.001499223 0.000434423 0.001153145 0.004238191 -0.008016356 0.003088088 -0.000044871 0.012873553 0.001431166 -0.000545700 -0.001001501 0.000235171 0.006950895 0.007456783 -0.002328147 -0.006812916 -0.003700910 0.000613991 0.002548323 0.096319704 0.017093686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1479.27298215022 -1479.27305141912 -0.000069268903 -1479.27305127864 0.000000140488 -1479.27305174200 -0.000000463366 -1479.27305181560 -0.000000073594 -1479.27305184104 -0.000000025443 -1479.27305184916 -0.000000008121 -1479.27305184946 -0.000000000305 -1479.27305184942 0.000000000041 -1479.27305184954 -0.000000000116 -1479.27305185 10 1.472352496158e+03 -9.210975343444e+03 3.380258548181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407448 IEndB= 407448 NGot= 402653184 MDV= 402390899 LenX= 402390899 LenY= 402262294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826759 -18.794122 -18.794060 -18.780600 -18.774769 -14.205600 -14.062698 -14.062062 -13.994439 -13.992046 -13.941121 -10.077234 -10.036065 -9.988216 -9.982880 -9.982869 -9.977616 -9.973597 -9.942168 -9.940266 -9.939423 -9.933011 -9.931832 -9.924285 -9.923541 -9.922680 -9.921785 -9.920607 -9.917856 -9.907603 -9.897555 -1.102640 -1.036328 -0.985406 -0.954207 -0.947064 -0.892647 -0.884196 -0.875742 -0.815020 -0.794996 -0.781634 -0.773960 -0.750893 -0.736587 -0.718348 -0.711977 -0.690627 -0.682052 -0.656701 -0.643763 -0.603153 -0.596002 -0.580429 -0.566385 -0.563881 -0.548441 -0.543777 -0.537271 -0.522796 -0.517492 -0.510720 -0.490855 -0.480093 -0.476749 -0.475617 -0.470781 -0.463351 -0.462124 -0.450208 -0.440237 -0.433528 -0.425233 -0.424982 -0.421439 -0.416785 -0.413645 -0.407375 -0.403779 -0.402070 -0.394637 -0.391507 -0.388602 -0.385137 -0.381266 -0.377309 -0.367906 -0.354307 -0.345205 -0.344149 -0.335916 -0.334057 -0.329214 -0.327950 -0.320044 -0.312348 -0.306019 -0.303406 -0.291190 -0.277589 -0.272897 -0.265474 -0.264232 -0.256980 -0.252065 -0.242613 -0.241381 -0.232931 -0.231066 -0.229131 -0.207355 -0.177844 -0.164944 -0.134494 -0.077628 -0.067579 -0.066064 -0.054039 -0.041320 -0.025001 0.024871 0.034296 0.047095 0.055184 0.059809 0.062420 0.077194 0.078869 0.082020 0.085081 0.087539 0.097819 0.105266 0.107404 0.111424 0.115721 0.119818 0.122176 0.124370 0.125623 0.133968 0.136328 0.138462 0.140499 0.143277 0.145031 0.148209 0.153105 0.157508 0.157970 0.165989 0.170217 0.172826 0.178616 0.179792 0.185260 0.196921 0.203546 0.207921 0.210265 0.212656 0.217861 0.223370 0.229323 0.234778 0.242645 0.246543 0.248893 0.257405 0.260850 0.262328 0.266765 0.268220 0.274682 0.278950 0.280890 0.283524 0.291508 0.299092 0.305620 0.309210 0.309810 0.314071 0.316096 0.320972 0.323460 0.324693 0.328122 0.333315 0.336817 0.339550 0.343538 0.347968 0.351670 0.356339 0.363554 0.365153 0.368410 0.370785 0.373517 0.374742 0.379555 0.385911 0.388487 0.392563 0.394206 0.395700 0.403083 0.407428 0.408537 0.415659 0.424779 0.428265 0.433025 0.440963 0.449033 0.450934 0.453828 0.455097 0.460040 0.467281 0.473265 0.478770 0.481968 0.488747 0.498493 0.499197 0.510505 0.520538 0.528087 0.537931 0.542930 0.549342 0.549777 0.568462 0.574719 0.578949 0.584011 0.592507 0.597024 0.602983 0.608802 0.615928 0.618612 0.635072 0.642167 0.648820 0.664202 0.675082 0.677472 0.681300 0.687585 0.692498 0.705720 0.718902 0.728369 0.740498 0.748489 0.755690 0.765256 0.784345 0.799145 0.808556 0.811668 0.821317 0.834435 0.841312 0.849252 0.875306 0.876828 0.881971 0.890290 0.894239 0.898292 0.902098 0.907929 0.917920 0.924929 0.930116 0.932949 0.952572 0.961990 0.972571 0.974950 0.980889 0.994959 0.997611 1.011495 1.022032 1.026682 1.043712 1.049557 1.058839 1.081101 1.096809 1.098008 1.108647 1.123294 1.123850 1.137237 1.159794 1.167535 1.187941 1.194083 1.216966 1.242484 1.251015 1.286551 1.300993 1.306785 1.326839 1.347263 1.353998 1.374380 1.382291 1.414597 1.440485 1.455248 1.466228 1.472693 1.488073 1.544596 1.550513 1.689126 1.724206 1.736866 1.754136 22.253566 22.284393 22.339130 22.409256 22.442548 22.503191 22.525045 22.532129 22.537550 22.545537 22.577401 22.583108 22.594462 22.637342 22.649785 22.656589 22.664011 22.688605 22.744171 22.758848 31.349242 31.452127 31.467014 31.511659 31.515833 31.578018 41.453860 41.497320 41.522122 41.539499 41.562155 29.115924 29.116787 29.117068 29.117657 29.116685 22.046869 22.043205 22.044981 22.046805 22.047071 22.047763 15.959109 15.957116 15.956769 15.958133 15.961192 15.957945 15.954536 15.954349 15.954169 15.954341 15.955394 15.954162 15.955096 15.956168 15.956005 15.955850 15.954829 15.957118 15.958632 15.957682 2.491540 2.401251 2.466882 2.741732 2.816391 2.127652 2.019467 1.851827 1.639854 1.502935 1.930110 1.914024 1.720701 1.733480 1.618488 1.633562 1.608416 1.657033 1.844361 1.728502 1.744109 1.487513 1.766200 1.763683 1.431889 1.581672 1.578528 1.566437 1.463070 1.407866 1.573908 2.008454 1.568249 1.394566 1.529973 1.348106 1.657398 1.368712 1.872097 1.548989 1.391891 1.665006 1.993859 1.459944 1.559314 1.701807 1.267304 1.380911 1.331925 1.550466 1.458571 1.475732 1.440554 1.497968 1.734715 1.360664 1.335904 1.270585 1.289354 1.421152 1.416477 1.571929 1.575163 1.396962 1.451351 1.299153 1.496125 1.267232 2.280891 2.172008 1.952584 2.334686 1.663145 2.378449 1.161777 1.277640 2.578879 2.047438 1.935438 1.703933 1.773772 1.754559 2.428302 2.131015 1.406503 1.588942 1.388846 2.336938 2.021377 1.877824 2.161390 1.464124 1.976843 1.437723 1.850918 1.447419 1.726488 1.571938 1.597834 1.639275 1.931904 1.689536 1.670270 1.313046 1.355333 1.393709 1.495302 1.366484 1.246061 1.315360 1.449052 1.519032 1.318434 1.457053 1.425141 1.600811 1.735505 1.530901 1.618096 2.120563 1.382413 1.730567 1.947028 1.708919 1.756170 1.687552 1.745480 1.060364 1.734205 1.536968 1.633741 1.610571 1.356262 1.375923 1.432820 1.926313 1.579695 1.585440 1.763829 1.558816 1.474400 1.636224 1.503759 1.469769 1.758030 1.561900 1.670035 1.425736 1.842852 1.891749 1.542581 1.845474 1.547756 1.356730 1.685031 1.928430 1.789321 1.810545 1.715707 1.665908 1.598728 1.932149 1.710404 1.715784 1.836292 1.859283 1.642190 1.670570 1.818144 1.831216 1.879224 1.674240 1.791392 1.924720 1.832594 1.858903 2.108222 2.281766 2.164028 2.078806 2.350279 1.993820 1.853175 2.462779 2.413233 1.960846 2.122054 2.316367 2.290929 2.024456 2.080838 2.458579 2.292911 2.157023 2.585280 1.948072 2.149902 2.370451 2.144908 2.577638 2.486251 2.347079 2.176058 2.356110 2.347965 2.185902 2.359339 3.286163 2.128962 2.577271 2.742846 2.352010 2.469291 2.022166 2.020799 2.243110 2.156372 2.372723 2.593715 2.385696 2.196430 2.374648 2.767680 2.430249 2.417892 2.367387 2.579092 2.509077 2.479907 2.432164 2.579338 2.456264 2.531065 2.540463 2.666063 2.704926 2.452907 2.758251 2.688890 2.538485 2.885435 2.755847 2.843782 2.873080 2.837703 2.793782 2.963515 2.871831 2.975850 2.830968 2.997190 3.072238 3.000257 3.009013 2.910168 2.977843 2.847235 3.002913 3.054405 2.942560 2.711887 3.023170 2.629800 2.714202 2.705588 2.823064 2.684185 2.750372 2.796631 2.637424 2.788360 2.658530 2.872795 2.830676 2.850123 2.941194 2.817517 2.954207 2.738209 3.209989 3.209665 3.298956 3.448115 3.230230 3.366347 3.461706 3.356069 3.517129 3.211634 3.632850 4.593847 3.743923 5.091798 5.165711 5.208672 5.350828 57.410151 57.409168 57.396786 57.399651 57.402343 57.409488 57.414035 57.413104 57.406647 57.406828 57.398562 57.401719 57.392448 57.387087 57.390144 57.394910 57.374587 57.398747 57.383068 57.381221 80.066764 80.071651 80.072843 80.071505 80.072773 80.070218 105.851963 105.846249 105.843597 105.844212 105.838468 1.472352496158D+03 PT20067.400S 2017-10-22T08:35:27.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13236 0.85930 0.96340 0.84380 1.21622 1.18483 1.03578 0.32341 0.30862 0.36470 1.13233 0.85933 0.94846 0.87729 1.17762 1.10483 1.16169 0.35851 0.29224 0.34023 1.13238 0.85933 0.96009 0.85113 1.14796 1.16936 1.11653 0.40482 0.33100 0.33874 1.13259 0.85894 0.98105 0.90573 1.37023 0.92516 1.05651 0.43470 0.17154 0.35774 1.13259 0.85894 0.98128 0.90559 1.09760 1.20966 1.04443 0.27313 0.33833 0.35000 1.15911 0.83119 0.81848 0.72009 1.11687 0.96428 1.04102 0.37922 0.12672 0.23888 1.15917 0.83103 0.82184 0.78825 0.98702 0.99143 1.12978 0.17508 0.14467 0.45458 1.15964 0.83055 0.86989 0.70850 0.96529 1.02016 0.96941 0.04072 0.32529 0.18711 1.15930 0.83109 0.83829 0.76574 0.97642 1.07285 1.04277 0.17431 0.38916 0.35764 1.15922 0.83117 0.83180 0.75944 0.99361 1.04235 1.07591 0.25121 0.34895 0.32984 1.15949 0.83052 0.90067 0.55804 1.02249 0.97956 0.98454 0.16777 0.07632 0.28752 1.17434 0.81402 0.72359 0.66155 0.83212 0.91756 0.84504 0.06683 0.11973 0.11562 1.17426 0.81418 0.72035 0.66148 0.93035 0.84172 0.89896 0.22623 0.02722 0.14281 1.17427 0.81421 0.72372 0.62316 0.92858 0.86819 0.87474 0.21560 0.07797 0.13342 1.17452 0.81395 0.79142 0.26797 0.91646 0.83744 0.73878 0.02882 0.05427 0.14409 1.17433 0.81422 0.72993 0.66639 0.91525 0.85806 0.85843 0.20420 0.12980 0.14354 1.17443 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13245 0.85925 0.96494 0.87153 1.20463 1.15775 1.03235 0.34346 0.31055 0.39447 1.13239 0.85930 0.95102 0.89045 1.16698 1.09226 1.15737 0.36780 0.30644 0.34481 1.13246 0.85928 0.96053 0.87831 1.13834 1.15170 1.10858 0.40645 0.35204 0.37255 1.13276 0.85883 0.99051 0.92975 1.36795 0.86946 1.04918 0.45599 0.18568 0.37698 1.13276 0.85883 0.99069 0.92969 1.02981 1.21223 1.04444 0.27275 0.36991 0.37391 1.15911 0.83118 0.82102 0.70921 1.11190 0.96482 1.04840 0.37377 0.10918 0.24895 1.15915 0.83102 0.82376 0.77739 1.00299 0.99611 1.12223 0.17657 0.10763 0.45386 1.15967 0.83053 0.87063 0.72071 0.97725 1.04860 0.91988 0.15974 0.32268 0.08533 1.15913 0.83131 0.82332 0.74243 0.99780 1.08092 1.05746 0.20931 0.38690 0.34989 1.15907 0.83137 0.81696 0.73845 1.06691 1.04132 1.04246 0.36136 0.33678 0.28776 1.15966 0.83047 0.89414 0.64730 0.99064 0.95547 0.96262 0.14945 0.07724 0.31289 1.17435 0.81400 0.72683 0.65611 0.83051 0.92282 0.84028 0.07503 0.13077 0.11163 1.17427 0.81419 0.72056 0.67155 0.93222 0.83451 0.89991 0.21003 0.02545 0.14707 1.17430 0.81422 0.72468 0.62548 0.91480 0.87320 0.86710 0.18982 0.09844 0.14279 1.17457 0.81400 0.79010 0.28016 0.90643 0.83387 0.72676 0.04137 0.05408 0.15999 1.17434 0.81421 0.73055 0.66880 0.91593 0.86195 0.84886 0.19706 0.16197 0.13722 1.17450 0.81435 0.80100 0.12994 0.79551 0.87424 0.80327 0.09833 0.06225 0.09607 1.17442 0.81407 0.77031 0.31763 0.85189 0.92779 0.78289 -0.13625 -0.17206 0.18962 1.17434 0.81407 0.75126 0.55941 0.88981 0.97080 0.76691 -0.01357 0.17334 0.23451 1.17434 0.81408 0.74779 0.57504 0.94113 0.90287 0.78415 0.17569 0.06219 0.24925 1.17442 0.81405 0.74441 0.72127 0.93352 0.69089 0.96310 0.13488 0.09040 0.21254 1.17439 0.81405 0.75784 0.36475 0.89723 0.79556 0.89879 -0.17591 0.17701 -0.17431 1.17439 0.81401 0.75512 0.57543 0.96163 0.91293 0.73722 0.14936 0.06525 0.21610 1.17439 0.81405 0.75604 0.55479 0.90373 0.96842 0.74168 0.06426 0.15300 0.21162 1.17449 0.81454 0.78410 0.20049 0.85929 0.81493 0.83679 0.13018 0.14124 0.03732 1.17437 0.81402 0.76670 0.36068 0.81274 0.91531 0.85292 -0.10682 -0.20587 0.22281 1.17441 0.81406 0.75527 0.54671 0.91472 0.76767 0.92259 0.03691 0.23829 0.21263 1.17441 0.81403 0.75508 0.56206 0.94819 0.75891 0.89910 0.16217 0.21620 0.07562 1.17442 0.81416 0.75628 0.52215 0.93588 0.76703 0.90100 0.12333 0.21800 0.01135 1.17442 0.81415 0.75632 0.52191 0.91177 0.76821 0.92379 -0.04528 0.23574 0.16494 1.17444 0.81417 0.75763 0.53341 0.93224 0.76139 0.90356 0.08857 0.22133 0.04287 0.51021 0.19439 0.51331 0.24994 0.50995 0.27031 0.51440 0.25431 0.51428 0.26601 0.51375 0.30347 0.51725 0.25696 0.48491 0.15220 0.46476 0.15982 0.50580 0.18907 0.51242 0.23090 0.51436 0.25627 0.50867 0.24738 0.50648 0.20777 0.50649 0.20593 0.51547 0.24924 0.51228 0.22181 0.51551 0.25309 0.51546 0.25347 0.49020 0.19094 0.49720 0.21653 0.47946 0.13247 0.49622 0.20876 0.51538 0.25112 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O N N N N N 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 -0.271373 -0.268829 -0.360223 -0.217086 -0.215032 -0.377541 -0.450699 -0.095013 -0.638457 -0.682456 0.020115 -0.282336 -0.429763 -0.424820 0.218666 -0.510890 0.350536 0.479690 -0.320877 -0.426531 -0.479477 0.470613 -0.361458 -0.341977 0.206627 0.393138 -0.383274 -0.365762 -0.223612 -0.225956 -0.229588 0.295406 0.236749 0.219737 0.231288 0.219715 0.182781 0.225796 0.362883 0.375418 0.305135 0.256686 0.229365 0.243956 0.285746 0.287579 0.235289 0.265917 0.231400 0.231072 0.318860 0.286267 0.388072 0.295024 0.233504 0.00000 -2.88558249e+00 9.32052875e-02 -1.86675261e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3344 0.2369 -0.4745 7.3536 -205.7844 -206.3171 -170.0775 -37.1579 -6.9187 5.4175 -11.7247 -12.2574 23.9822 -37.1579 -6.9187 5.4175 -509.4740 139.4343 -62.0135 -26.2148 -140.7810 -43.1972 -3.4712 6.9712 -60.1442 37.8321 -17345.2102 -11288.9334 -1250.6227 -1170.8983 -156.2337 55.6983 -162.7005 -115.5587 -536.5388 -4804.0237 -2606.2864 -1597.9972 -21.6232 -359.2727 45.1640 0 -1479.2730518 4.232E-9 1.607E-5 -8.7170641,-9.1131025,17.8301666,-27.6260228,-5.1438533,4.0278152 C01 [X(C20H24N6O5)] -2.8855825 0.0932053 -0.1866753 @ -0.000001953 -0.000019914 0.000020996 -0.000017785 0.000017349 -0.000008752 -0.000029341 0.000002214 0.000026802 0.000012297 0.000001425 0.000010265 0.000010001 0.000008370 0.000009868 -0.000046989 -0.000001324 -0.000005105 0.000009606 0.000005072 0.000016406 0.000007700 -0.000016442 0.000022063 0.000000053 0.000004152 -0.000001085 -0.000000754 -0.000035214 0.000009245 -0.000033841 -0.000019479 -0.000028549 -0.000014924 -0.000006996 0.000035456 -0.000000198 0.000022078 -0.000039581 -0.000033767 0.000027590 0.000010704 -0.000004735 -0.000020228 -0.000005090 -0.000041554 -0.000002289 -0.000001508 0.000092440 -0.000014423 -0.000050818 0.000004773 -0.000007065 -0.000012680 0.000018430 0.000005424 0.000013814 0.000007293 0.000010075 -0.000003781 -0.000004039 -0.000014468 0.000008942 -0.000000370 0.000003072 0.000010253 -0.000024906 -0.000009468 0.000004977 -0.000012801 -0.000018996 0.000002150 -0.000000412 0.000055902 -0.000040147 0.000024163 0.000018491 0.000005637 -0.000004057 0.000003253 0.000003724 -0.000004567 -0.000002849 -0.000010536 0.000002774 0.000000711 0.000001128 -0.000003976 -0.000001473 -0.000004774 0.000004848 -0.000001327 -0.000000788 0.000002051 -0.000007435 -0.000003235 0.000008840 0.000001207 -0.000005213 0.000025397 -0.000004093 0.000011924 -0.000008007 0.000008410 0.000013554 -0.000003668 0.000002650 0.000003697 0.000014875 -0.000012851 0.000013452 0.000010885 0.000002348 0.000007359 0.000005385 -0.000003177 -0.000001258 -0.000012808 0.000005628 -0.000005782 0.000000835 0.000003283 -0.000015439 0.000002164 -0.000000725 -0.000001804 0.000001460 0.000000295 0.000005198 0.000000957 0.000002385 -0.000004922 0.000002797 -0.000001122 0.000000543 0.000002355 0.000003346 -0.000000753 0.000002104 0.000001651 -0.000000697 0.000001276 0.000005106 -0.000000990 0.000000291 0.000001166 0.000000536 0.000000067 0.000001779 -0.000001052 0.000002022 -0.000003824 0.000000945 0.000011075 -0.000010059 0.000007100 0.000019295 0.000009627 -0.000024545 -0.000003643 -0.000001833 0.000002778 0.000000586 0.000003016 -0.000000634 404.2511999999997 AuxInfo=1/0/N:31,29,30,14,27,28,13,19,20,23,24,16,21,22,18,26,12,15,25,17,9,10,8,7,6,11,1,3,4,5,2/E:(2,3)(5,6)(8,9)(10,11)(21,22)(29,30)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,20.3,23.2,27.1,28.1,29.1,30.1/rA:55O1OO1O1O1NNN2NNNCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4s5;s6;s12;s13;s1s7s12;s8s14;s2s3s6;s7;s18;s18;s2;s21;s19;s20;s8s9s10;s11s23s24;s22;s22;s27;s28;s29s30;s12;s13;s13;s14;s14;s16;s16;s6;s7;s19;s20;s21;s21;s23;s24;s27;s28;s29;s30;s9;s9;s10;s10;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000193656 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H24N6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.2511999999997 0 1 AuxInfo=1/0/N:31,29,30,14,27,28,13,19,20,23,24,16,21,22,18,26,12,15,25,17,9,10,8,7,6,11,1,3,4,5,2/E:(2,3)(5,6)(8,9)(10,11)(21,22)(29,30)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,20.3,23.2,27.1,28.1,29.1,30.1/rA:55O1OO1O1O1NNN2NNNCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4s5;s6;s12;s13;s1s7s12;s8s14;s2s3s6;s7;s18;s18;s2;s21;s19;s20;s8s9s10;s11s23s24;s22;s22;s27;s28;s29s30;s12;s13;s13;s14;s14;s16;s16;s6;s7;s19;s20;s21;s21;s23;s24;s27;s28;s29;s30;s9;s9;s10;s10;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20211.inp" -scrdir="/scratch/" chk=000193656-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193656 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000044 0.087494 0.023310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.624561e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2879.0912819826 358 840 358 113 113 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 55 55 55 1.00e+00 60 F C20H24N6O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.2511999999997 AuxInfo=1/0/N:31,29,30,14,27,28,13,19,20,23,24,16,21,22,18,26,12,15,25,17,9,10,8,7,6,11,1,3,4,5,2/E:(2,3)(5,6)(8,9)(10,11)(21,22)(29,30)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,20.3,23.2,27.1,28.1,29.1,30.1/rA:55O1OO1O1O1NNN2NNNCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4s5;s6;s12;s13;s1s7s12;s8s14;s2s3s6;s7;s18;s18;s2;s21;s19;s20;s8s9s10;s11s23s24;s22;s22;s27;s28;s29s30;s12;s13;s13;s14;s14;s16;s16;s6;s7;s19;s20;s21;s21;s23;s24;s27;s28;s29;s30;s9;s9;s10;s10;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1169195 0.0759745 0.0491785 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= 27495 NPrTT= 141438 LenC2= 20241 LenP2D= 59460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 4.63D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 327 327 327 327 327 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1478.55325817324 -1478.68321519857 -0.129957025329 -1472.62095080135 6.062264397218 -1478.82095151171 -6.200000710362 -1477.15102371270 1.669927799006 -1479.21608669651 -2.065062983806 -1479.23951801519 -0.023431318680 -1479.25343045809 -0.013912442898 -1479.27023469877 -0.016804240686 -1479.27277767796 -0.002542979193 -1479.27301851747 -0.000240839501 -1479.27303506689 -0.000016549424 -1479.27302807980 0.000006987094 -1479.27303160349 -0.000003523693 -1479.27302162264 0.000009980846 -1479.27303673405 -0.000015111410 -1479.27303872531 -0.000001991254 -1479.27303895955 -0.000000234248 -1479.27303896647 -0.000000006912 -1479.27303896695 -0.000000000486 -1479.27303896706 -0.000000000106 -1479.27303896709 -0.000000000029 -1479.27303897 22 1.472352447111e+03 -9.210975163427e+03 3.380258395366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 408040 IEndB= 408040 NGot= 402653184 MDV= 402390307 LenX= 402390307 LenY= 402261702 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652272 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= 590000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.77D-14 1.00D-09 XBig12= 8.14D+02 1.35D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.77D-14 1.00D-09 XBig12= 5.94D+02 6.88D+00. 165 vectors produced by pass 2 Test12= 2.77D-14 1.00D-09 XBig12= 1.47D+00 1.01D-01. 165 vectors produced by pass 3 Test12= 2.77D-14 1.00D-09 XBig12= 1.45D-03 3.20D-03. 124 vectors produced by pass 4 Test12= 2.77D-14 1.00D-09 XBig12= 3.01D-07 3.57D-05. 19 vectors produced by pass 5 Test12= 2.77D-14 1.00D-09 XBig12= 2.69D-11 6.82D-07. 3 vectors produced by pass 6 Test12= 2.77D-14 1.00D-09 XBig12= 9.47D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 806 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.563 -36.140 328.312 27.458 0.085 197.744 673.690 -60.844 631.619 59.953 -3.869 370.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13298.600S 2017-10-22T09:32:08.000+02:00 -18.82676 -18.79413 -18.79406 -18.78059 -18.77477 -14.20560 -14.06270 -14.06206 -13.99444 -13.99205 -13.94112 -10.07723 -10.03607 -9.98822 -9.98288 -9.98287 -9.97762 -9.97360 -9.94217 -9.94027 -9.93943 -9.93303 -9.93183 -9.92429 -9.92355 -9.92269 -9.92179 -9.92062 -9.91785 -9.90760 -9.89755 -1.10264 -1.03632 -0.98541 -0.95420 -0.94707 -0.89265 -0.88420 -0.87574 -0.81502 -0.79500 -0.78163 -0.77396 -0.75089 -0.73659 -0.71835 -0.71198 -0.69063 -0.68205 -0.65670 -0.64376 -0.60315 -0.59600 -0.58043 -0.56639 -0.56389 -0.54844 -0.54378 -0.53727 -0.52279 -0.51749 -0.51072 -0.49086 -0.48010 -0.47674 -0.47562 -0.47078 -0.46335 -0.46212 -0.45021 -0.44024 -0.43353 -0.42523 -0.42498 -0.42144 -0.41678 -0.41365 -0.40738 -0.40378 -0.40207 -0.39464 -0.39151 -0.38860 -0.38514 -0.38127 -0.37731 -0.36790 -0.35431 -0.34520 -0.34416 -0.33592 -0.33406 -0.32922 -0.32795 -0.32004 -0.31235 -0.30602 -0.30341 -0.29119 -0.27759 -0.27289 -0.26548 -0.26423 -0.25698 -0.25207 -0.24262 -0.24139 -0.23293 -0.23106 -0.22913 -0.20735 -0.17784 -0.16495 -0.13449 -0.07763 -0.06758 -0.06606 -0.05404 -0.04132 -0.02500 0.02487 0.03430 0.04710 0.05518 0.05981 0.06242 0.07719 0.07887 0.08202 0.08508 0.08754 0.09782 0.10526 0.10740 0.11142 0.11571 0.11982 0.12217 0.12437 0.12562 0.13397 0.13633 0.13845 0.14051 0.14327 0.14503 0.14821 0.15310 0.15750 0.15796 0.16599 0.17022 0.17282 0.17861 0.17979 0.18525 0.19692 0.20355 0.20792 0.21026 0.21265 0.21787 0.22337 0.22931 0.23477 0.24262 0.24655 0.24888 0.25738 0.26084 0.26233 0.26677 0.26821 0.27465 0.27893 0.28087 0.28354 0.29150 0.29909 0.30560 0.30921 0.30980 0.31406 0.31608 0.32094 0.32344 0.32469 0.32811 0.33332 0.33683 0.33953 0.34354 0.34797 0.35168 0.35634 0.36354 0.36516 0.36840 0.37077 0.37352 0.37476 0.37956 0.38586 0.38849 0.39256 0.39420 0.39570 0.40309 0.40743 0.40852 0.41565 0.42476 0.42824 0.43304 0.44096 0.44904 0.45093 0.45383 0.45510 0.46004 0.46727 0.47329 0.47877 0.48197 0.48876 0.49850 0.49921 0.51050 0.52053 0.52809 0.53792 0.54292 0.54934 0.54979 0.56847 0.57471 0.57895 0.58399 0.59250 0.59702 0.60297 0.60878 0.61591 0.61861 0.63503 0.64215 0.64882 0.66419 0.67508 0.67748 0.68130 0.68757 0.69248 0.70571 0.71889 0.72838 0.74051 0.74848 0.75570 0.76528 0.78433 0.79914 0.80856 0.81168 0.82130 0.83443 0.84131 0.84922 0.87528 0.87682 0.88197 0.89029 0.89424 0.89829 0.90209 0.90794 0.91790 0.92493 0.93009 0.93294 0.95257 0.96198 0.97257 0.97495 0.98088 0.99493 0.99759 1.01151 1.02199 1.02662 1.04370 1.04956 1.05883 1.08110 1.09680 1.09801 1.10865 1.12329 1.12385 1.13723 1.15980 1.16754 1.18794 1.19408 1.21697 1.24249 1.25103 1.28655 1.30100 1.30681 1.32684 1.34726 1.35398 1.37435 1.38229 1.41459 1.44048 1.45524 1.46623 1.47268 1.48805 1.54462 1.55052 1.68911 1.72420 1.73685 1.75414 22.25356 22.28438 22.33913 22.40926 22.44254 22.50318 22.52504 22.53213 22.53754 22.54553 22.57740 22.58311 22.59446 22.63733 22.64979 22.65658 22.66402 22.68860 22.74417 22.75884 31.34924 31.45213 31.46701 31.51166 31.51584 31.57801 41.45386 41.49732 41.52213 41.53950 41.56215 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O N N N N N 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 -0.271334 -0.268820 -0.360243 -0.217093 -0.215014 -0.377598 -0.450630 -0.094990 -0.638415 -0.682503 0.020124 -0.282315 -0.429730 -0.424774 0.218507 -0.510845 0.350558 0.479649 -0.320762 -0.426523 -0.479478 0.470540 -0.361440 -0.341844 0.206585 0.393016 -0.383255 -0.365632 -0.223591 -0.225977 -0.229563 0.295405 0.236741 0.219737 0.231271 0.219686 0.182752 0.225800 0.362916 0.375408 0.305060 0.256685 0.229373 0.243939 0.285755 0.287517 0.235283 0.265904 0.231380 0.231059 0.318866 0.286264 0.388067 0.295028 0.233494 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C -0.271334 -0.268820 -0.360243 -0.217093 -0.215014 -0.014683 -0.075222 -0.094990 -0.033285 0.000592 0.020124 0.013090 0.026747 0.026183 0.218507 -0.102292 0.350558 0.479649 -0.015702 -0.169838 -0.006165 0.470540 -0.075685 -0.054328 0.206585 0.393016 -0.147972 -0.099729 0.007789 0.005083 0.003931 0.00000 -2.83607515e+00 5.53114772e-01 1.46325568e-01 3.79563362e+02 -3.61404711e+01 3.28311826e+02 2.74581736e+01 8.51485209e-02 1.97744001e+02 -3.0868 -0.0008 -0.0007 0.0002 3.0489 4.3702 18.3097 20.2561 23.7086 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2286 20.1740 23.6495 29.7781 31.8233 36.0060 42.9370 48.9501 65.4118 75.9317 88.6649 101.1921 110.3224 114.0568 134.8109 144.6607 162.5011 174.7886 187.3898 203.8032 214.0989 248.3943 262.7203 273.7051 281.9883 299.6451 303.3138 317.5508 336.8690 359.0462 369.1592 384.5389 403.3855 405.0636 417.4866 433.6386 445.3231 475.8072 497.1541 509.1720 512.9195 528.1769 549.3921 584.0734 592.3583 604.4284 617.5047 619.8270 634.8944 643.7451 663.0614 669.2614 680.7752 690.2614 698.5499 705.5518 740.5971 757.5031 760.6609 764.3633 785.2502 816.4039 828.1837 837.2323 845.6995 855.6631 858.7920 875.1390 879.0871 908.1130 934.5764 937.5166 947.2538 965.4066 982.7661 986.8719 989.0901 991.0855 1000.0839 1002.5024 1007.5996 1015.9682 1027.4801 1030.6294 1037.9577 1068.5154 1092.0796 1096.0219 1104.3132 1119.0955 1126.0872 1167.4405 1175.0351 1177.3131 1184.2014 1190.2101 1211.9771 1223.1628 1224.2464 1226.4491 1235.7998 1272.4622 1275.8173 1288.4777 1292.3342 1300.6410 1307.5806 1331.7951 1339.0147 1349.1107 1353.5671 1356.5333 1362.2761 1386.6569 1396.0134 1415.2559 1431.2886 1443.5216 1457.9463 1459.5764 1471.5166 1484.8662 1487.0070 1489.5570 1497.1052 1554.7948 1586.1148 1594.1928 1595.7262 1599.9465 1615.0518 1617.6189 1635.5240 1652.7072 1669.0429 2894.1673 2984.3823 2993.2384 3002.0187 3011.9391 3042.7993 3046.5545 3063.2929 3118.6550 3122.4960 3129.9932 3141.4981 3142.1709 3151.4133 3153.3782 3167.0270 3178.5336 3186.5224 3206.4011 3485.5766 3526.4480 3551.0641 3641.7083 3675.1350 6.5580 5.8385 6.1890 4.9548 5.6886 5.6082 4.4775 4.9444 7.2086 5.9457 7.1545 5.5034 5.7632 5.4338 5.6538 7.1847 5.3403 6.0284 6.7641 4.5477 3.4473 4.8133 1.4747 6.4239 3.6067 2.0717 5.0867 2.8245 4.9507 4.3197 2.7501 3.6097 2.6564 2.7984 3.0214 2.3300 3.1190 1.9389 4.1084 6.6138 3.3385 4.0385 1.3405 1.3977 2.8386 2.6415 6.3786 6.1497 5.7744 6.0575 1.3744 4.3222 5.1891 4.4438 6.0105 2.0306 4.5944 2.4341 1.7727 4.8698 2.8110 3.5374 5.0866 1.5565 3.0306 2.1568 1.4877 1.9455 2.1209 3.0059 1.5382 1.4338 2.0115 2.1919 1.4900 2.1515 1.6163 5.2588 3.0107 1.3301 1.3452 2.1469 2.2920 3.0288 1.6001 2.5593 1.5193 3.1623 2.0371 1.3189 2.7719 1.7294 1.0543 1.8555 1.9802 1.1213 1.9008 2.8013 1.9176 3.1522 1.1686 1.5335 1.3165 1.8913 1.1703 1.4545 1.4595 1.2581 1.3780 1.3223 1.2777 5.0514 1.3715 8.1044 6.6736 3.8343 4.5790 2.1839 1.0825 1.1546 1.4918 1.7182 1.6932 2.6058 1.1136 3.0556 6.8531 5.3159 6.0142 1.4705 6.0437 6.0171 2.0549 1.9514 1.5379 1.0700 1.0784 1.0605 1.0660 1.0900 1.0587 1.1003 1.1035 1.1061 1.0888 1.0872 1.0911 1.0919 1.0866 1.0961 1.1016 1.0908 1.0949 1.0953 1.0503 1.0451 1.0775 1.0999 1.1019 0.0013 0.0014 0.0020 0.0026 0.0034 0.0043 0.0049 0.0070 0.0182 0.0202 0.0331 0.0332 0.0413 0.0416 0.0605 0.0886 0.0831 0.1085 0.1399 0.1113 0.0931 0.1750 0.0600 0.2835 0.1690 0.1096 0.2757 0.1678 0.3310 0.3281 0.2208 0.3145 0.2547 0.2705 0.3103 0.2581 0.3644 0.2586 0.5983 1.0103 0.5175 0.6638 0.2384 0.2809 0.5868 0.5686 1.4330 1.3920 1.3714 1.4790 0.3560 1.1406 1.4169 1.2475 1.7280 0.5956 1.4847 0.8229 0.6043 1.6763 1.0212 1.3891 2.0556 0.6428 1.2770 0.9304 0.6465 0.8779 0.9657 1.4605 0.7916 0.7425 1.0634 1.2036 0.8479 1.2346 0.9316 3.0434 1.7741 0.7876 0.8047 1.3057 1.4256 1.8955 1.0157 1.7216 1.0676 2.2382 1.4637 0.9732 2.0710 1.3887 0.8576 1.5153 1.6361 0.9358 1.6451 2.4694 1.6934 2.7936 1.0515 1.4629 1.2625 1.8500 1.1516 1.4497 1.4703 1.3147 1.4557 1.4180 1.3792 5.4767 1.4996 9.1814 7.6629 4.5248 5.5268 2.6812 1.3557 1.4493 1.9032 2.2320 2.2059 3.4064 1.4706 4.3521 10.1579 7.9600 9.0229 2.2178 9.2880 9.2767 3.2386 3.1403 2.5241 5.2805 5.6591 5.5982 5.6604 5.8262 5.7752 6.0172 6.1012 6.3386 6.2545 6.2756 6.3442 6.3516 6.3579 6.4218 6.5101 6.4931 6.5502 6.6349 7.5179 7.6571 8.0058 8.5944 8.7690 0.1313 0.3729 0.6727 0.0830 0.8429 1.0569 0.6765 0.5502 1.7739 0.4782 2.2802 8.8601 3.0541 2.9862 11.8077 5.8694 2.9703 2.1790 2.1984 1.8944 2.2388 6.7750 64.6930 29.1925 1.1473 15.1483 3.5035 11.3650 2.5645 13.9175 6.8654 41.5272 76.1487 5.2608 0.0477 29.8383 7.1255 48.2017 3.8388 0.8888 16.3810 16.0651 145.1770 89.1554 15.6824 15.6526 0.6347 0.0635 0.2271 5.9781 146.9417 38.8416 4.9610 126.7858 27.0940 58.2916 2.0372 50.7768 3.7042 58.2055 8.4312 9.6221 13.8495 1.4028 29.4783 13.2044 5.6945 35.8339 20.2127 34.1841 76.9374 132.8141 48.6986 18.2874 7.1624 73.0361 15.0694 9.2793 0.1160 0.4752 0.2648 50.6557 11.7186 25.7826 2.8219 34.9266 8.1859 23.4000 11.4892 20.2849 15.3733 2.5109 0.0554 331.6168 3.8210 9.0610 433.2789 31.1600 114.2181 244.8234 19.6715 14.5250 49.1213 47.8825 15.0717 45.4009 54.7237 3.2513 5.8786 38.2506 2.1648 55.3617 49.5877 0.8571 128.8356 148.9111 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