Gaussian 09 GINC-KIMIK2065 CBGUSER 000267091 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1961999999998 0 1 AuxInfo=1/0/N:15,20,22,23,14,11,12,9,10,13,8,17,18,19,16,21,5,4,6,7,2,3,1/E:(6,7)(8,9)/CRV:12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:47OO1O1NN2NNCCCCCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s1s8;s11s12;s13;s1s4s5;s4;s5s6s17;s2s7s17;s4;s3s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25332.inp" -scrdir="/scratch/" chk=000267091.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 000267091 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 16 16 16 14 14 14 14 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 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 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 2 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 17 20 20 20 22 22 22 23 23 23 13 16 19 21 16 17 20 16 18 18 21 22 19 21 23 9 10 13 24 11 25 26 12 27 28 14 29 30 14 31 32 15 33 34 35 36 37 38 18 19 39 40 41 42 43 44 45 46 47 1.5039 1.3413 1.2166 1.2168 1.3902 1.4177 1.4632 1.3868 1.3919 1.3908 1.4335 1.4828 1.4438 1.424 1.4892 1.5411 1.5423 1.542 1.1185 1.5354 1.106 1.1069 1.5336 1.1066 1.1075 1.5347 1.1063 1.1072 1.5348 1.107 1.1062 1.5141 1.1111 1.1058 1.107 1.0969 1.0971 1.1018 1.422 1.4371 1.1052 1.1054 1.1136 1.1072 1.1043 1.1045 1.1067 1.1036 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 16 17 16 18 18 21 19 19 21 9 9 9 10 10 13 8 8 8 11 11 25 8 8 8 12 12 27 9 9 9 14 14 29 10 10 10 14 14 31 1 1 1 8 8 15 11 11 11 12 12 34 13 13 13 36 36 37 1 1 4 4 4 18 5 5 6 2 2 7 4 4 4 39 39 40 3 3 6 6 6 6 42 42 43 7 7 7 45 45 46 1 4 4 4 5 6 6 6 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 17 20 20 18 21 22 22 21 23 23 10 13 24 13 24 24 11 25 26 25 26 26 12 27 28 27 28 28 14 29 30 29 30 30 14 31 32 31 32 32 8 15 33 15 33 33 12 34 35 34 35 35 36 37 38 37 38 38 4 5 5 18 19 19 6 17 17 7 17 17 39 40 41 40 41 41 6 7 7 42 43 44 43 44 44 45 46 47 46 47 47 116.9114 105.6195 128.698 125.6304 103.8125 119.883 120.3706 119.746 126.2038 118.3366 115.4596 110.3742 110.4455 108.9652 110.1126 108.447 108.44 110.7789 110.3661 110.0092 109.4913 109.6843 106.4132 111.0033 110.1566 109.5068 109.771 110.1956 106.0904 111.5107 109.6872 109.7941 109.9261 109.7321 106.043 111.1956 109.9118 109.7877 109.8374 109.9705 106.0064 100.4323 107.1353 107.4402 115.3648 112.8367 112.4393 111.1115 109.9656 109.7995 110.0087 109.7621 106.0687 111.7188 112.0945 110.9808 107.8369 106.8363 107.1039 118.3096 128.424 113.2648 106.1134 129.6138 124.2714 128.3461 111.1832 120.4706 119.8051 128.3332 111.8617 110.5884 110.9326 110.0251 108.5551 108.526 108.1382 120.2559 122.4347 117.3094 110.0813 110.2158 110.2107 108.9377 108.957 108.398 109.8205 110.4109 110.4076 108.9345 108.9108 108.3143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 13 13 17 17 20 20 16 16 20 20 16 16 16 17 17 17 18 18 16 16 21 21 22 22 18 18 22 22 18 18 18 21 21 21 21 21 23 23 19 19 23 23 19 19 19 21 21 21 10 10 10 13 13 13 24 24 24 9 9 9 13 13 13 24 24 24 9 9 9 10 10 10 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 1 1 1 8 8 8 33 33 33 4 4 19 19 4 4 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 17 17 17 17 17 17 17 17 13 13 13 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 16 16 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 15 33 4 5 1 5 1 5 18 19 18 19 39 40 41 39 40 41 1 4 6 17 5 17 5 17 3 7 3 7 42 43 44 42 43 44 2 17 2 17 3 6 3 6 45 46 47 45 46 47 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 15 33 1 15 33 1 15 33 14 29 30 14 29 30 14 29 30 14 31 32 14 31 32 14 31 32 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 36 37 38 36 37 38 36 37 38 5 6 5 6 2 7 2 7 161.5952 -77.569 43.4645 174.7399 -5.7489 178.7165 -0.8666 1.2578 -178.3254 0.6722 -179.7549 178.2321 -2.195 -56.5106 63.9959 -176.3891 126.5009 -112.9926 6.6224 -178.856 0.6756 179.8909 -0.2119 179.9763 0.0875 -0.2625 179.8488 179.9417 -0.1044 0.179 -179.8671 -178.9216 60.8896 -58.712 0.8399 -119.3489 121.0495 -179.8707 0.0602 0.177 -179.892 179.981 0.0282 -0.0655 179.9817 -1.0062 -121.1482 119.1044 179.0365 58.8944 -60.8529 56.5438 177.9788 -64.8952 178.5444 -60.0206 57.1054 -62.4389 58.9961 176.1221 -56.8573 64.9392 -178.7495 -179.054 -57.2575 59.0539 62.4401 -175.7634 -59.452 173.7923 59.0316 -72.1158 -64.0532 -178.8139 50.0387 54.457 -60.3036 168.549 -56.061 -178.0721 65.7781 -178.0098 59.9792 -56.1707 65.5691 -56.442 -172.5918 56.3287 -65.5135 178.2546 -65.6927 172.465 56.2332 177.8181 55.9758 -60.256 55.2526 177.2919 -66.3627 177.1257 -60.835 55.5104 -66.6223 55.417 171.7624 -55.2573 -177.2715 66.3799 66.6282 -55.386 -171.7346 -177.0769 60.9089 -55.4397 -176.4454 -55.2776 64.4334 -65.5989 55.5689 175.2799 65.7375 -173.0947 -53.3837 -0.2936 179.6128 -179.8955 0.011 0.3397 -179.5838 179.8432 -0.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 88126 LenC2= 14364 LenP2D= 44450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.22D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00360 0.00457 0.00488 0.00511 0.00576 0.00598 0.00751 0.00841 0.00993 0.01158 0.01240 0.01265 0.01325 0.01475 0.01582 0.01648 0.01725 0.01773 0.01821 0.01872 0.01940 0.02118 0.02402 0.03566 0.03667 0.03852 0.04017 0.04133 0.04659 0.04789 0.04798 0.04821 0.05230 0.05471 0.05565 0.05695 0.05781 0.05926 0.06488 0.07331 0.07373 0.07473 0.07573 0.07600 0.07706 0.07998 0.08085 0.08103 0.08162 0.08168 0.08345 0.08400 0.08781 0.12028 0.12109 0.14583 0.15305 0.15897 0.15912 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16010 0.16086 0.16397 0.17741 0.19285 0.20887 0.21627 0.23349 0.24529 0.24996 0.24998 0.24999 0.25000 0.25000 0.25007 0.25080 0.25714 0.26534 0.27195 0.27644 0.27822 0.27855 0.28752 0.28824 0.28889 0.29886 0.31061 0.31776 0.32271 0.32539 0.32839 0.32900 0.32910 0.32922 0.32928 0.32942 0.32956 0.32993 0.33001 0.33026 0.33065 0.33093 0.33106 0.33131 0.33183 0.33212 0.33269 0.33291 0.33393 0.33710 0.33999 0.34083 0.34216 0.35223 0.36323 0.36546 0.37084 0.38623 0.39366 0.40958 0.42168 0.45094 0.46089 0.46548 0.48159 0.58046 0.75810 0.97075 RFO step: Lambda=-1.12974519D-06. 1 2 3 0.00127688 0.00000142 0.00000000 0.00000112 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 2.87539 2.57051 2.40683 2.39140 2.61474 2.67212 2.78048 2.57712 2.62410 2.61901 2.67875 2.78688 2.73073 2.68533 2.79785 2.93578 2.93334 2.91273 2.10073 2.92565 2.09067 2.09928 2.92160 2.09988 2.08848 2.92186 2.09228 2.09739 2.92166 2.09735 2.09207 2.89633 2.09284 2.09208 2.09729 2.08618 2.08695 2.08447 2.65334 2.71013 2.08407 2.08568 2.08013 2.07804 2.08462 2.08446 2.07836 2.08296 2.08331 2.03452 1.84522 2.21537 2.22249 1.80159 2.09042 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2.12362 2.21714 1.94243 1.92151 1.92777 1.88177 1.89876 1.92150 1.91260 2.12905 2.12021 2.03392 1.87613 1.92229 1.92158 1.92341 1.92399 1.89660 1.87139 1.92096 1.92211 1.93091 1.92958 1.88921 2.69037 -1.42603 0.63893 3.08325 -0.07264 3.12451 -0.00466 -0.00289 -3.13206 0.00318 3.13144 3.13049 -0.02444 -0.97370 1.12360 -3.07022 2.18508 -2.00080 0.08856 -3.12394 0.00400 -3.14004 -0.00178 3.13582 -0.00214 -0.00747 3.13775 3.14097 -0.00307 0.00107 3.14021 -3.13702 1.05031 -1.04087 0.00287 -2.09299 2.09902 -3.13649 0.00184 0.00288 3.14121 -3.14084 0.00319 0.00294 -3.13622 -0.01346 -2.11476 2.08689 3.12617 1.02487 -1.05667 0.95411 3.08010 -1.15482 3.11463 -1.04256 1.00571 -1.11124 1.01476 3.06303 -0.96358 1.14126 -3.10729 -3.12528 -1.02044 1.01419 1.09833 -3.08002 -1.04539 3.04644 0.97569 -1.23976 -1.08618 3.12625 0.91080 0.98295 -1.08780 2.97993 -0.96778 -3.11076 1.13809 -3.10561 1.03459 -0.99974 1.14016 -1.00283 -3.03716 0.97739 -1.12878 3.11622 -1.12343 3.05358 1.01540 3.11385 1.00767 -1.03050 0.96251 3.10013 -1.13884 3.09825 -1.04732 0.99690 -1.14324 0.99437 3.03859 -0.96274 -3.09793 1.13923 1.14484 -0.99035 -3.03637 -3.09632 1.05167 -0.99435 3.05104 -1.13148 0.98208 -1.18940 0.91127 3.02483 1.03091 3.13158 -1.03805 -0.00090 3.13753 -3.13045 0.00798 0.00461 -3.13350 3.13076 -0.00736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000048 0.005933 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.416886e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 17 20 20 20 22 22 22 23 23 23 13 16 19 21 16 17 20 16 18 18 21 22 19 21 23 9 10 13 24 11 25 26 12 27 28 14 29 30 14 31 32 15 33 34 35 36 37 38 18 19 39 40 41 42 43 44 45 46 47 1.5216 1.3603 1.2736 1.2655 1.3837 1.414 1.4714 1.3638 1.3886 1.3859 1.4175 1.4748 1.445 1.421 1.4806 1.5535 1.5523 1.5414 1.1117 1.5482 1.1063 1.1109 1.546 1.1112 1.1052 1.5462 1.1072 1.1099 1.5461 1.1099 1.1071 1.5327 1.1075 1.1071 1.1098 1.104 1.1044 1.1031 1.4041 1.4341 1.1028 1.1037 1.1008 1.0997 1.1031 1.103 1.0998 1.1023 1.1024 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 13 16 16 17 16 18 18 21 19 19 21 9 9 9 10 10 13 8 8 8 11 11 25 8 8 8 12 12 27 9 9 9 14 14 29 10 10 10 14 14 31 1 1 1 8 8 15 11 11 11 12 12 34 13 13 13 36 36 37 1 1 4 4 4 18 5 5 6 2 2 7 4 4 4 39 39 40 3 3 6 6 6 6 42 42 43 7 7 7 45 45 46 1 4 4 4 5 6 6 6 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 17 20 20 18 21 22 22 21 23 23 10 13 24 13 24 24 11 25 26 25 26 26 12 27 28 27 28 28 14 29 30 29 30 30 14 31 32 31 32 32 8 15 33 15 33 33 12 34 35 34 35 35 36 37 38 37 38 38 4 5 5 18 19 19 6 17 17 7 17 17 39 40 41 40 41 41 6 7 7 42 43 44 43 44 44 45 46 47 46 47 47 116.5694 105.7233 126.9312 127.3396 103.2237 119.772 120.6056 119.6223 127.0122 117.627 115.3606 110.1623 111.2938 108.1079 111.1816 108.4306 107.5353 111.5973 110.4635 109.1558 109.2897 109.234 106.9826 111.9977 108.7034 109.6084 109.0858 110.3505 106.9487 111.8371 109.6547 109.0244 110.3846 109.0388 106.7574 111.2984 109.3098 109.8573 109.1694 110.3784 106.7105 104.7781 107.7014 106.3932 116.0799 110.909 110.3368 110.767 110.1801 109.2993 110.426 109.2317 106.8449 110.3945 111.0064 110.2153 108.505 107.4611 109.1691 119.0226 127.2868 113.6861 105.2071 131.1928 123.5956 126.0924 112.159 121.7482 121.6641 127.0255 111.3104 110.0891 110.4606 107.8145 108.7964 110.099 109.5745 121.9628 121.4776 116.5596 107.4951 110.1349 110.0869 110.2016 110.2471 108.6728 107.2115 110.0498 110.1166 110.6468 110.5714 108.2513 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 16 16 13 13 17 17 20 20 16 16 20 20 16 16 16 17 17 17 18 18 16 16 21 21 22 22 18 18 22 22 18 18 18 21 21 21 21 21 23 23 19 19 23 23 19 19 19 21 21 21 10 10 10 13 13 13 24 24 24 9 9 9 13 13 13 24 24 24 9 9 9 10 10 10 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 1 1 1 8 8 8 33 33 33 4 4 19 19 4 4 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 17 17 17 17 17 17 17 13 13 13 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 16 16 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 15 33 4 5 1 5 1 5 18 19 18 19 39 40 41 39 40 41 1 4 6 17 5 17 5 17 3 7 3 7 42 43 44 42 43 44 2 17 2 17 3 6 3 6 45 46 47 45 46 47 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 15 33 1 15 33 1 15 33 14 29 30 14 29 30 14 29 30 14 31 32 14 31 32 14 31 32 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 36 37 38 36 37 38 36 37 38 5 6 5 6 2 7 2 154.1623 -81.681 36.6239 176.6064 -4.2183 179.0128 -0.2707 -0.1474 -179.4309 0.1522 179.3907 179.3079 -1.4536 -55.6749 64.4996 -175.7979 125.3419 -114.4836 5.2189 -178.9481 0.2645 -179.9545 -0.1569 179.649 -0.1306 -0.4545 179.766 179.861 -0.1522 -0.0366 179.9502 -179.6292 60.2908 -59.5218 0.2676 -119.8125 120.3749 -179.7908 0.2076 0.0796 180.078 -179.908 0.1051 0.219 -179.7679 -0.7677 -121.1657 119.5775 179.1179 58.7198 -60.537 54.6998 176.499 -66.1363 178.4952 -59.7056 57.6591 -63.6214 58.1777 175.5425 -55.2456 65.3573 -178.0706 -179.1061 -58.5031 58.0689 62.8771 -176.5199 -59.9479 174.6058 55.9709 -70.9855 -62.1798 179.1853 52.2289 56.377 -62.2579 170.7857 -55.4627 -178.2542 65.1945 -177.9374 59.2711 -57.2802 65.3278 -57.4638 -174.015 56.0127 -64.6538 178.5717 -64.3679 174.9655 58.1911 178.416 57.7495 -59.0249 55.1365 177.6181 -65.2641 177.512 -60.0064 57.1114 -65.5123 56.9693 174.0871 -55.1475 -177.4858 65.2934 65.6015 -56.7368 -173.9576 -177.4058 60.2559 -56.965 174.9385 -64.698 56.3809 -68.0399 52.3236 173.4025 59.2013 179.5647 -59.3563 0.0027 179.8104 -179.3094 0.4983 0.3785 -179.6198 179.4963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1961999999998 AuxInfo=1/0/N:15,20,22,23,14,11,12,9,10,13,8,17,18,19,16,21,5,4,6,7,2,3,1/E:(6,7)(8,9)/CRV:12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:47OO1O1NN2NNCCCCCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s1s8;s11s12;s13;s1s4s5;s4;s5s6s17;s2s7s17;s4;s3s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.441058 0.000000 7.053792 4.621187 0.000000 2.345318 3.098672 5.429277 0.000000 2.456500 4.711445 4.796230 2.319286 0.000000 4.843109 4.150668 2.300701 3.593141 2.504721 0.000000 5.862006 2.304502 2.316694 3.768519 4.159036 2.440450 0.000000 2.340782 7.738751 9.090711 4.662478 4.311595 6.807576 8.121747 0.000000 3.748868 9.183694 10.121649 6.088101 5.364282 7.823044 9.386772 1.541086 0.000000 2.812133 7.682908 9.199730 4.781638 4.649327 6.996969 8.155901 1.542343 2.531560 0.000000 4.868132 10.226793 11.495387 7.174935 6.729994 9.203441 10.633808 2.532074 1.535431 2.956632 0.000000 4.189403 8.902055 10.691911 6.104592 6.175088 8.511951 9.563691 2.535027 2.963869 1.533608 2.531386 0.000000 1.503896 6.788529 7.691003 3.708734 2.897596 5.394048 6.879057 1.541992 2.532365 2.528277 3.896557 3.894639 0.000000 5.112514 10.183191 11.589461 7.252709 6.958055 9.352124 10.663396 2.968663 2.537906 2.531753 1.534706 1.534842 4.387113 0.000000 2.428164 7.184330 7.826200 4.252270 3.292258 5.588894 7.151617 2.582742 3.061187 3.916003 4.495008 5.115350 1.514104 5.375614 0.000000 1.341300 4.386579 5.726228 1.390244 1.386813 3.553559 4.549418 3.589628 4.901256 3.890363 6.116732 5.340596 2.426270 6.300691 3.052483 0.000000 3.504418 2.390429 4.042891 1.417667 2.321594 2.441696 2.386460 5.802263 7.134374 5.897422 8.327808 7.295081 4.646906 8.396508 5.054390 2.236936 0.000000 3.505377 3.672704 3.549436 2.269521 1.391909 1.390762 2.780377 5.590150 6.726642 5.792322 8.055304 7.292702 4.233854 8.202712 4.551109 2.186864 1.421964 0.000000 4.862600 1.216565 3.658752 2.583255 3.695051 2.936501 1.443806 7.175601 8.544244 7.187062 9.696696 8.523740 6.071004 9.706258 6.434676 3.649370 1.437128 2.527611 0.000000 2.941539 3.135123 6.561199 1.463230 3.738272 4.950420 4.591483 5.011912 6.525879 5.010660 7.380843 6.081012 4.442117 7.375371 5.031438 2.572451 2.562750 3.691789 3.187766 0.000000 5.919188 3.634634 1.216795 4.215587 3.776536 1.433489 1.424015 8.028681 9.137332 8.135693 10.478700 9.617043 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2.173208 2.176324 2.816481 2.820116 2.155009 3.389623 2.857117 3.939443 6.093924 6.023199 7.426316 4.924643 8.446500 7.616797 9.841885 0.000000 4.143758 9.591452 10.251908 6.469501 5.559195 7.924776 9.612972 2.199834 1.106336 3.512849 2.180025 3.985532 2.808099 3.512815 2.735788 5.240601 7.448722 6.933382 8.870109 6.950532 9.268665 7.807760 11.081007 2.502183 0.000000 4.173132 9.455708 9.699989 6.381958 5.173309 7.414457 9.251998 2.186366 1.110889 2.829299 2.182683 3.402324 2.773233 2.846009 3.362472 5.081262 7.210119 6.542050 8.634920 7.045495 8.787374 7.161949 10.725654 3.090673 1.782133 0.000000 3.307464 7.914600 8.725027 5.068964 4.397097 6.524622 7.960814 2.179566 2.815672 1.111208 3.375095 2.179115 2.769754 2.823949 4.212745 4.053785 5.921190 5.534389 7.227831 5.587352 7.724920 6.628341 9.355400 3.089312 3.832137 2.643506 0.000000 2.516917 6.886088 8.648774 4.096339 4.280274 6.468069 7.429996 2.186853 3.505742 1.105175 3.979611 2.190909 2.778032 3.513210 4.231681 3.425040 5.214185 5.252691 6.435666 4.209543 7.509414 6.948832 8.762376 2.504041 4.355833 3.832913 1.781069 0.000000 5.932136 11.377919 12.122397 8.267230 7.461355 9.808261 11.487395 3.520898 2.185373 3.978087 1.107187 3.509327 4.734068 2.192971 5.145975 7.097166 9.301826 8.825370 10.710988 8.600252 11.152123 9.641138 12.948842 3.822020 2.508183 2.497848 4.200075 5.027030 0.000000 5.129514 10.494671 11.899977 7.432149 7.103675 9.558355 10.942232 2.841677 2.179220 3.385728 1.109893 2.822641 4.260870 2.177647 4.726384 6.437688 8.631646 8.408374 9.990036 7.500098 10.817976 9.653748 12.366070 2.639079 2.486881 3.093564 4.059850 4.215991 1.779420 0.000000 4.452441 9.122268 11.114964 6.334832 6.558131 8.882371 9.868153 2.846101 3.396802 2.181031 2.825318 1.109872 4.261842 2.179239 5.366253 5.658913 7.582403 7.646852 8.795228 6.143292 9.969317 9.263144 11.191046 2.644680 4.216983 4.082856 3.094070 2.508087 3.836666 2.649679 0.000000 4.949534 9.227673 10.825608 6.593644 6.586582 8.698394 9.755102 3.524144 3.990371 2.186015 3.509163 1.107078 4.733039 2.192720 6.089082 5.903388 7.649452 7.599052 8.819273 6.595335 9.762977 8.986529 11.050299 3.826338 5.034548 4.230102 2.501507 2.523285 4.357461 3.834333 1.778774 0.000000 2.119655 6.892153 7.138148 3.910667 2.495262 4.811803 6.576065 2.195611 2.905782 2.751040 4.304186 4.204597 1.107483 4.617322 2.180693 2.549568 4.571017 3.863658 5.995107 4.871583 6.156233 4.795838 8.052492 3.085243 3.302467 2.682603 2.506238 3.037460 4.999548 4.864012 4.773252 4.850846 0.000000 6.225771 11.232403 12.524902 8.320604 7.970702 10.270908 11.634016 4.012956 3.521212 3.515296 2.190274 2.193329 5.486158 1.107079 6.433480 7.389194 9.432359 9.196592 10.733778 8.396067 11.491070 10.328005 13.018653 4.211486 4.348485 3.853533 3.836644 4.358474 2.536155 2.497356 2.501589 2.541243 5.718794 0.000000 5.544822 10.515308 11.229701 7.593438 6.849672 9.020083 10.591001 3.423208 2.845546 2.833365 2.180989 2.180023 4.624649 1.109840 5.673984 6.525748 8.526264 8.084754 9.857609 7.960459 10.283492 8.918096 11.997709 4.076068 3.846215 2.678833 2.651208 3.838180 2.505485 3.091937 3.092341 2.503261 4.543846 1.780300 0.000000 3.438693 8.305990 8.465011 5.356391 4.070979 6.215881 8.016167 2.941072 2.827268 4.333786 4.302593 5.413413 2.178775 5.355268 1.103958 4.083888 6.065024 5.371118 7.451197 6.154527 7.553298 6.031062 9.468891 3.344146 2.262849 2.929443 4.447762 4.837242 4.691421 4.615860 5.705393 6.362215 2.519756 6.342572 5.495329 0.000000 2.757631 7.523606 8.619100 4.608586 4.127655 6.375689 7.712049 2.833180 3.346685 4.281447 4.600469 5.317869 2.186828 5.610161 1.104365 3.613748 5.574412 5.287484 6.890744 5.056903 7.560789 6.591019 9.109722 2.640112 2.840906 3.926531 4.778124 4.486690 5.244953 4.526212 5.282397 6.299659 3.103943 6.516560 6.049649 1.792274 0.000000 2.675591 6.714701 7.016308 3.970424 2.805756 4.811644 6.419658 3.542695 4.114322 4.726619 5.603891 6.067185 2.175817 6.417510 1.103053 2.850586 4.538858 3.922570 5.857462 4.892314 6.051661 4.882087 7.839400 3.811543 3.793480 4.245855 4.865272 4.838247 6.199505 5.823032 6.288553 6.904943 2.517575 7.450492 6.585679 1.779389 1.798983 0.000000 2.893902 3.972330 7.346239 2.120359 4.107174 5.575347 5.404096 4.944390 6.415429 5.215857 7.318819 6.291873 4.335392 7.501003 4.724387 2.862670 3.319059 4.270309 4.040750 1.102845 6.092823 6.696807 6.474799 4.547286 6.587770 6.958957 5.828947 4.401627 8.341256 7.122897 6.015945 6.755530 4.977467 8.301065 8.011917 5.825252 4.483391 4.604820 0.000000 3.007037 3.863962 7.267277 2.125656 4.134930 5.532591 5.311035 4.865537 6.418175 4.583696 7.170228 5.588165 4.482397 6.980008 5.379998 2.921677 3.266055 4.245788 3.948796 1.103695 6.019281 6.671540 6.364674 4.674467 6.878307 6.839979 5.084343 3.557363 8.244111 7.108685 5.433789 5.779032 4.887662 7.741927 7.390950 6.414534 5.379296 5.389285 1.794099 0.000000 3.983695 2.379535 6.453323 2.089879 4.373288 5.100467 4.252095 6.217173 7.733239 6.173876 8.660364 7.300508 5.492247 8.624792 6.048179 3.405963 2.668711 3.993160 2.807378 1.100756 5.240763 6.445461 5.099317 6.018590 8.032431 8.113303 6.584642 5.216059 9.699397 8.587523 7.152345 7.543510 5.849620 9.438538 9.002104 7.130620 6.026784 5.747285 1.806176 1.801075 0.000000 6.466895 6.094063 2.303361 5.602905 4.027069 2.087867 3.926460 8.017119 8.696198 8.203933 10.124692 9.706892 6.618080 10.270932 6.744948 5.299608 4.525083 3.365964 4.856155 7.021562 2.512710 1.099650 4.839558 8.716069 8.864660 8.185938 7.643991 7.988377 10.676054 10.737397 10.328215 9.987823 5.878417 11.361437 9.910333 7.053180 7.640759 5.903825 7.599437 7.558337 7.186572 0.000000 5.255249 6.141658 3.578217 4.866706 2.942496 2.124109 4.403685 6.677038 7.264110 7.134128 8.758767 8.652489 5.207836 9.109998 5.096576 4.254937 4.126880 2.797342 4.887732 6.319773 3.223198 1.103134 5.615007 7.336982 7.295050 6.820714 6.680491 7.039161 9.277045 9.319767 9.216233 9.103065 4.560274 10.216290 8.837570 5.350658 5.993503 4.214582 6.685583 6.910453 6.693008 1.806637 0.000000 5.241184 6.142351 3.583294 4.859960 2.937194 2.123443 4.405722 6.500894 7.132204 6.574816 8.498818 8.039538 5.221953 8.555273 5.604789 4.247392 4.120362 2.791423 4.886869 6.308770 3.225972 1.103049 5.620279 7.306511 7.424883 6.559077 5.926321 6.451835 9.047274 9.177603 8.736525 8.295646 4.344956 9.636470 8.145204 5.868383 6.591876 4.972657 6.898117 6.650921 6.704747 1.807067 1.792423 0.000000 7.370823 2.255754 3.805993 5.049774 6.020672 4.502506 2.089335 9.727336 11.067688 9.636224 12.262542 10.987431 8.565721 12.184340 8.931607 6.127558 3.902208 4.694704 2.486761 5.419580 3.358676 5.827487 1.099822 9.895192 11.341473 11.071437 9.586546 8.800323 13.184744 12.464633 11.158328 11.092759 8.414029 13.129916 12.234330 9.829685 9.281638 8.177325 6.165802 6.051654 4.634731 5.832374 6.444463 6.453182 0.000000 7.839020 3.575566 2.683572 5.707336 6.066726 4.057614 2.127441 10.148146 11.341594 10.227897 12.667883 11.680917 8.818213 12.725647 8.974149 6.512818 4.378612 4.698773 3.236802 6.411993 2.725222 5.109111 1.102254 10.415054 11.512072 11.237083 10.071683 9.532074 13.499233 12.948548 11.943705 11.876440 8.558625 13.739166 12.690782 9.750995 9.423353 8.076018 7.052241 7.166019 5.809480 4.856477 5.647178 5.927877 1.810936 0.000000 7.833782 3.560338 2.706323 5.700768 6.073340 4.070219 2.128421 10.040337 11.267119 9.853104 12.498419 11.240979 8.834485 12.343425 9.279966 6.512367 4.372567 4.703229 3.227850 6.395113 2.739644 5.127007 1.102439 10.398266 11.604099 11.092117 9.597830 9.111915 13.352594 12.853452 11.581831 11.275983 8.456581 13.321909 12.229619 10.054308 9.820065 8.504133 7.247824 6.910916 5.812570 4.876646 5.941285 5.669607 1.810263 1.786472 0.000000 0.5901229 0.1090970 0.0999992 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= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 88126 LenC2= 14359 LenP2D= 44403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.21D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 47 MxSgA2= 47. 1 Closed 1 0 1 -1066.90602956962 -1066.61680279764 0.289226771976 -1067.27157762953 -0.654774831884 -1067.39176372196 -0.120186092428 -1067.43858126998 -0.046817548027 -1067.44909182463 -0.010510554641 -1067.45040769762 -0.001315872996 -1067.45051483811 -0.000107140488 -1067.45053656979 -0.000021731678 -1067.45043180818 0.000104761607 -1067.45043279047 -0.000000982291 -1067.45043026808 0.000002522396 -1067.45043594776 -0.000005679683 -1067.45043612782 -0.000000180058 -1067.45043613544 -0.000000007622 -1067.45043613576 -0.000000000316 -1067.45043613587 -0.000000000111 -1067.45043613586 0.000000000007 -1067.45043614 18 1.062778474599e+03 -6.468625239432e+03 2.348511584852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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. -2.12746019e+00 -9.32824258e-02 -2.65570630e-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 8 8 8 7 7 7 7 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 0.000750206 0.001166849 0.000070657 0.012862540 0.080351034 -0.001972273 0.054695589 -0.039293625 0.007763956 0.008016288 -0.011705892 0.002674051 -0.006148372 0.009893972 -0.000608197 -0.005288893 0.000000223 -0.000351193 0.001241699 -0.007668885 0.000522677 0.001725507 -0.009197966 0.000367776 -0.002173724 0.000393259 -0.005450985 0.004203867 0.007049912 0.000861445 -0.006894797 -0.004540986 -0.001737399 -0.000349508 0.002984316 0.007447948 -0.006963639 0.012328616 0.000662658 -0.006654680 0.002511815 0.002925681 0.006398727 -0.008501809 -0.008333216 0.028148663 -0.005391692 0.002024583 -0.001803334 -0.012133944 -0.000005147 0.000886819 0.021092873 -0.000657024 -0.011466810 -0.066862908 0.001345487 -0.001137429 0.011204583 -0.001614018 -0.048572825 0.031584089 -0.006834197 0.001576016 -0.001379512 0.000407662 0.000324701 0.001830784 -0.000211290 0.001783015 -0.005028993 0.001850156 -0.000493936 0.000216448 -0.000487673 0.000754823 -0.001223223 0.002185419 -0.000945220 -0.003279917 0.000117312 -0.001268051 -0.000614269 -0.000448329 -0.000961450 -0.000697516 -0.000262907 0.001080817 0.001772994 -0.000507012 -0.000190460 0.000681190 -0.002144623 0.000002289 0.000383323 0.001098911 -0.002192312 0.001554537 -0.002178657 -0.001279879 0.000528457 0.000204016 0.001489205 -0.001701090 0.000338561 -0.003050431 -0.003601570 0.000509743 -0.003295352 0.005347989 -0.000664011 0.001658705 -0.001117606 0.001650340 -0.000521261 -0.001281057 0.001036096 -0.000617204 -0.001066719 -0.000518670 -0.004936452 -0.008195312 0.000294653 -0.002125868 0.006845524 -0.000696729 -0.000346966 0.001093832 0.000086582 -0.000190477 0.001336022 -0.000442158 -0.005714975 -0.004714649 -0.000370230 -0.001153982 -0.001466927 0.000499279 -0.000861190 -0.001486575 -0.000449711 0.080351034 0.012592945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1067.46370391397 -1067.46386044376 -0.000156529791 -1067.46385964374 0.000000800018 -1067.46420911940 -0.000349475661 -1067.46421016334 -0.000001043933 -1067.46420754135 0.000002621985 -1067.46421315208 -0.000005610733 -1067.46421343224 -0.000000280155 -1067.46421343451 -0.000000002273 -1067.46421343559 -0.000000001081 -1067.46421343565 -0.000000000059 -1067.46421343566 -0.000000000009 -1067.46421344 12 1.062398308549e+03 -6.454567424600e+03 2.341598739053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816894 -18.739584 -18.738666 -14.075136 -14.063714 -14.053111 -14.008988 -10.035411 -10.030001 -10.014153 -9.984093 -9.970880 -9.948803 -9.939468 -9.930571 -9.917678 -9.911548 -9.900690 -9.897323 -9.896447 -9.893438 -9.893088 -9.893039 -1.013651 -0.978707 -0.949966 -0.942003 -0.890156 -0.853184 -0.832580 -0.767524 -0.728805 -0.712948 -0.672878 -0.669328 -0.664255 -0.658301 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0.285735 0.292062 0.303926 0.305137 0.308305 0.313038 0.317966 0.328180 0.329547 0.338905 0.341352 0.347236 0.352275 0.360708 0.365531 0.369617 0.376483 0.380801 0.390644 0.398745 0.401112 0.410425 0.421165 0.424517 0.429762 0.434887 0.448537 0.449907 0.458318 0.473380 0.479200 0.481888 0.489282 0.496166 0.501728 0.514292 0.518151 0.527895 0.529247 0.541886 0.565191 0.576763 0.598538 0.624755 0.630971 0.640898 0.643867 0.684630 0.698055 0.706194 0.710378 0.736028 0.765727 0.777164 0.782488 0.785840 0.800576 0.814499 0.818279 0.839952 0.850111 0.862379 0.873181 0.878575 0.889920 0.893888 0.912967 0.917540 0.939758 0.952451 0.958334 0.963116 0.975007 0.987541 1.002860 1.021434 1.034990 1.049179 1.060763 1.065463 1.068727 1.073742 1.089017 1.093687 1.104549 1.110680 1.123746 1.126459 1.134551 1.146055 1.155042 1.157067 1.170553 1.175878 1.184154 1.214759 1.231238 1.234113 1.243704 1.261529 1.280252 1.297030 1.347675 1.376360 1.423977 1.442234 1.450777 1.474114 1.521331 1.555484 1.682382 1.718261 1.806021 22.323919 22.397053 22.459230 22.468593 22.537776 22.552398 22.556087 22.567506 22.600678 22.604320 22.626305 22.639763 22.667451 22.684787 22.692097 22.708419 31.476059 31.496234 31.503672 31.576482 41.544740 41.557181 41.571199 29.115672 29.117705 29.117600 22.045043 22.044926 22.045731 22.046340 15.959038 15.955504 15.956614 15.952932 15.959251 15.951669 15.957128 15.957105 15.957013 15.957728 15.957666 15.955436 15.958259 15.958568 15.957279 15.958451 2.322541 2.200065 2.310124 2.317332 2.200232 2.204353 2.050202 1.359471 1.626072 1.591349 1.403436 1.596665 1.662604 1.541882 1.694886 1.728858 1.687529 1.701067 1.391242 1.630837 1.521281 1.498526 1.186793 1.698421 1.668336 1.520331 1.188283 1.053094 1.181341 1.603757 1.179144 1.665577 1.146092 1.231129 1.018984 1.112345 1.591981 1.210909 1.502894 1.179304 1.861533 1.313197 1.458285 1.276097 1.463283 1.707081 1.331667 1.447425 1.326029 1.628895 1.567563 1.136597 1.319756 1.081533 1.727506 1.415731 1.415946 1.937900 1.964594 2.354123 2.012744 2.451316 1.978422 2.113900 2.226384 2.195160 2.335806 1.824806 1.659670 2.157428 1.628060 1.159688 1.281275 1.361342 1.076151 1.482966 1.060970 1.319449 1.358899 1.344389 1.462662 1.232992 1.198092 1.241390 1.551439 1.591467 1.535737 1.460241 1.088034 1.044048 1.424382 1.528404 0.946136 1.458247 1.309675 1.701737 0.953076 1.338067 1.659824 1.508589 1.425533 1.302564 1.553921 1.318681 1.546538 1.514975 1.715587 1.309917 1.303050 1.413764 1.597356 1.328472 1.740697 1.469882 1.823094 1.589410 1.871393 1.870239 1.464162 1.840098 1.781868 1.599108 1.403516 1.507838 1.716614 1.724669 2.628301 1.824160 1.554872 2.218256 2.006667 1.899264 1.831590 2.133526 1.522533 1.871969 1.952896 1.525291 1.933326 1.784391 1.875682 1.984408 2.106145 1.907680 2.045947 2.319503 2.485493 2.854536 2.518653 2.425150 2.828653 2.206020 1.976608 2.186011 2.494227 2.135979 2.422564 2.656850 3.174333 2.159432 1.865378 2.503663 2.254529 2.176509 2.345197 2.189979 2.238850 1.821052 2.253646 2.076807 2.343615 1.980131 2.614617 2.670526 2.456502 2.734248 2.896092 2.542735 2.807063 2.828376 2.688333 2.828164 2.924581 3.022802 2.977859 2.951685 2.699004 2.943769 2.863549 2.994580 3.001501 2.931771 2.739435 2.831125 2.788499 2.768628 2.846787 2.785764 2.697678 2.638694 2.638749 2.556719 2.682685 2.643735 2.662928 2.763331 2.631516 2.735867 2.717067 2.872634 2.858380 2.780116 2.757740 2.797251 2.728106 2.850567 2.808392 2.814533 2.882176 2.916006 2.966558 3.050673 2.890991 3.690427 3.802243 3.806790 3.426351 3.357492 4.262432 5.195790 5.207881 5.350710 57.401020 57.403477 57.416332 57.402130 57.394023 57.414671 57.393034 57.395770 57.411548 57.401723 57.399876 57.390166 57.364196 57.387190 57.388713 57.396260 80.073424 80.071940 80.072168 80.069419 105.842492 105.844367 105.842696 1.062398308549D+03 PT4485.700S Sat Mar 3 00:39:21 2018 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 O O O N N N N 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 -0.248703 -0.256827 -0.236923 -0.211500 -0.138019 -0.181628 -0.232711 -0.035385 -0.479358 -0.446878 -0.413403 -0.417886 -0.006513 -0.389980 -0.776953 0.235336 0.092723 0.100817 0.173143 -0.645208 0.208029 -0.618703 -0.607261 0.224444 0.212511 0.202479 0.195593 0.228481 0.201502 0.198206 0.197882 0.202830 0.255853 0.203462 0.194493 0.232973 0.228315 0.259813 0.240099 0.240021 0.295923 0.271130 0.242091 0.243172 0.268694 0.247133 0.246688 0.00000 -14.05311 -14.00899 -10.03541 -10.03000 -10.01415 -9.98409 -9.97088 -9.94880 -9.93947 -9.93057 -9.91768 -9.91155 -9.90069 -9.89732 -9.89645 -9.89344 -9.89309 -9.89304 -1.01365 -0.97871 -0.94997 -0.94200 -0.89016 -0.85318 -0.83258 -0.76752 -0.72880 -0.71295 -0.67288 -0.66933 -0.66426 -0.65830 -0.64585 -0.60876 -0.58599 -0.57540 -0.55018 -0.54008 -0.52687 -0.51865 -0.50167 -0.48612 -0.46875 -0.45940 -0.45503 -0.43491 -0.42890 -0.41789 -0.40621 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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 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 1.13232 0.85936 0.94331 0.90735 0.98574 1.16128 1.28891 0.17986 0.34693 0.46135 1.13251 0.85919 0.97001 0.86949 1.28081 1.03200 1.06419 0.43864 0.24140 0.40318 1.13251 0.85920 0.97135 0.86008 1.13784 1.17621 1.06908 0.31571 0.35127 0.40155 1.15915 0.83103 0.82288 0.72565 0.96453 0.98118 1.14704 0.09893 0.08035 0.40168 1.15971 0.83033 0.87618 0.76755 0.93096 1.05941 0.94672 0.01169 0.21003 0.32816 1.15913 0.83108 0.82155 0.70529 0.96499 0.97500 1.16345 0.04172 0.09117 0.40617 1.15926 0.83100 0.82679 0.71936 0.97381 0.95116 1.14120 0.12977 0.05556 0.43226 1.17432 0.81406 0.72204 0.58235 0.85004 0.88758 0.88244 -0.01575 0.08489 0.05909 1.17429 0.81420 0.72064 0.64607 0.85928 0.88051 0.91732 0.08044 0.16105 0.20966 1.17429 0.81420 0.72171 0.63704 0.88893 0.91260 0.85740 0.12536 0.20125 0.10335 1.17430 0.81424 0.72214 0.63279 0.87405 0.90822 0.87046 0.13115 0.17987 0.09898 1.17430 0.81424 0.72217 0.63011 0.85486 0.88434 0.91488 0.06535 0.15550 0.19228 1.17454 0.81386 0.74799 0.60026 0.80881 0.77058 0.93387 0.01138 0.05199 0.07587 1.17431 0.81428 0.72354 0.62212 0.89539 0.88925 0.86819 0.14189 0.14632 0.10968 1.17420 0.81428 0.72380 0.70628 0.94010 0.92284 0.86364 0.24062 0.22896 0.13581 1.17430 0.81421 0.78137 0.19351 0.81216 0.86539 0.86275 -0.05959 0.15836 0.17298 1.17411 0.81409 0.74349 0.32504 0.85232 0.87695 0.93159 -0.04862 -0.03750 0.24203 1.17424 0.81405 0.76518 0.30292 0.85698 0.90001 0.84831 -0.03671 0.08314 0.20307 1.17447 0.81395 0.78442 0.21189 0.88389 0.84707 0.77712 0.12130 0.05864 0.17000 1.17422 0.81438 0.73491 0.72185 0.99218 0.74513 0.96235 0.20241 0.08522 0.20136 1.17443 0.81440 0.78573 0.15717 0.85019 0.85080 0.80519 0.07977 0.10930 0.16351 1.17423 0.81436 0.73555 0.70825 0.98357 0.74807 0.96374 0.18674 0.08877 0.21287 1.17423 0.81434 0.73552 0.70141 0.75645 0.97532 0.96088 0.07527 0.18958 0.21835 0.51348 0.27031 0.51701 0.26968 0.51272 0.29066 0.51263 0.30023 0.51434 0.26085 0.51485 0.28415 0.51328 0.29263 0.51334 0.29323 0.51483 0.28313 0.51255 0.24368 0.51518 0.28180 0.51325 0.29615 0.50897 0.26269 0.50869 0.26882 0.50798 0.24149 0.50943 0.24853 0.50964 0.24917 0.50154 0.20359 0.50299 0.22383 0.50955 0.24754 0.50951 0.24700 0.50387 0.22767 0.50870 0.24300 0.50877 0.24319 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 O O O N N N N 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 -0.266408 -0.291419 -0.274786 -0.212409 -0.120736 -0.159551 -0.220157 -0.041059 -0.463471 -0.436126 -0.406213 -0.408032 0.010852 -0.384964 -0.750530 0.224553 0.126510 0.088810 0.157241 -0.634011 0.209504 -0.616150 -0.601351 0.216215 0.213309 0.196621 0.187149 0.224817 0.200999 0.194094 0.193439 0.202037 0.243768 0.203013 0.190604 0.228346 0.222487 0.250530 0.242033 0.241182 0.294870 0.273178 0.242917 0.243490 0.268459 0.248300 0.248044 0.00000 -2.34113533e+00 -1.40373594e-01 -3.15402632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9506 -0.3568 -0.8017 6.0149 -147.9372 -140.2754 -135.3465 2.2793 -0.4003 0.9180 -6.7508 0.9110 5.8398 2.2793 -0.4003 0.9180 -74.2302 -10.7801 -2.1249 -37.1505 31.0049 -11.7053 12.7935 2.5440 -5.1480 7.5039 -11923.5961 -1769.9505 -768.0768 343.9506 35.6837 -67.0625 -48.5717 81.8696 -39.9683 -2529.0379 -2075.7367 -422.7119 46.5550 10.9569 8.7782 0 -1067.4642134 5.923E-9 7.548E-5 -5.0190755,0.677292,4.3417834,1.6946194,-0.297589,0.6824872 C01 [X(C16H24N4O3)] -2.3411353 -0.1403736 -0.3154026 @ -0.000015962 -0.000115393 -0.000037566 0.000088283 0.000224057 -0.000073981 0.000011938 0.000053610 -0.000050675 -0.000159030 -0.000006241 0.000001495 0.000143877 0.000133520 0.000063586 -0.000116649 0.000009836 -0.000077131 -0.000147800 -0.000090897 -0.000086147 -0.000108097 -0.000074312 0.000040159 -0.000068554 0.000077769 -0.000055162 0.000015984 0.000055281 -0.000038785 -0.000003384 -0.000039443 -0.000020236 -0.000007119 0.000008337 0.000004481 0.000012935 0.000011544 -0.000022323 0.000005280 0.000012292 0.000005800 0.000061920 -0.000008746 0.000027076 0.000075471 0.000194304 0.000030808 0.000136071 -0.000398756 -0.000043113 0.000174538 0.000208453 -0.000053138 -0.000141653 0.000061547 0.000189528 -0.000008097 -0.000029978 -0.000003993 0.000067584 -0.000317948 0.000157715 0.000005284 0.000047808 -0.000030008 -0.000033284 -0.000038009 -0.000010302 0.000027888 -0.000013716 0.000007106 -0.000022410 0.000011412 0.000010809 0.000040661 -0.000034535 0.000037291 0.000000384 -0.000068183 0.000000317 -0.000010438 0.000025946 0.000000159 -0.000012521 -0.000021782 0.000003781 0.000002673 0.000028736 -0.000010718 -0.000001531 0.000027201 -0.000022723 0.000008814 -0.000017311 0.000033852 -0.000037099 0.000039563 -0.000009876 -0.000012226 0.000028725 -0.000000105 0.000026256 -0.000042183 0.000000394 -0.000007122 -0.000012248 0.000050538 -0.000052198 0.000089593 -0.000039851 0.000026841 -0.000008280 -0.000001664 0.000021328 0.000015026 0.000012167 -0.000026183 -0.000027746 -0.000023221 -0.000046036 -0.000023985 0.000004809 -0.000009645 0.000003140 -0.000003718 -0.000013337 -0.000002099 0.000027772 0.000015962 -0.000034052 -0.000011383 0.000039791 0.000008884 0.000011483 0.000024210 0.000025266 0.000020165 0.000026403 0.000023995 -0.000015472 296.1961999999998 AuxInfo=1/0/N:15,20,22,23,14,11,12,9,10,13,8,17,18,19,16,21,5,4,6,7,2,3,1/E:(6,7)(8,9)/CRV:12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:47OO1O1NN2NNCCCCCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s1s8;s11s12;s13;s1s4s5;s4;s5s6s17;s2s7s17;s4;s3s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000267091 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H24N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1961999999998 0 1 AuxInfo=1/0/N:15,20,22,23,14,11,12,9,10,13,8,17,18,19,16,21,5,4,6,7,2,3,1/E:(6,7)(8,9)/CRV:12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:47OO1O1NN2NNCCCCCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s1s8;s11s12;s13;s1s4s5;s4;s5s6s17;s2s7s17;s4;s3s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25976.inp" -scrdir="/scratch/" chk=000267091-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 000267091 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 16 16 16 14 14 14 14 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 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 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 2 2 2 2 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 (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| 0.000392 0.000082 0.132476 0.025220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.841272e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1983.1061586651 278 648 278 86 86 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1961999999998 AuxInfo=1/0/N:15,20,22,23,14,11,12,9,10,13,8,17,18,19,16,21,5,4,6,7,2,3,1/E:(6,7)(8,9)/CRV:12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:47OO1O1NN2NNCCCCCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s1s8;s11s12;s13;s1s4s5;s4;s5s6s17;s2s7s17;s4;s3s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.494193 0.000000 7.082813 4.719889 0.000000 2.364542 3.132719 5.470414 0.000000 2.440841 4.741185 4.813824 2.300093 0.000000 4.810680 4.199270 2.347349 3.569088 2.473141 0.000000 5.858169 2.375403 2.344929 3.763611 4.122115 2.414543 0.000000 2.426411 7.867205 9.070232 4.755355 4.280765 6.733643 8.128408 0.000000 3.836467 9.299490 10.037453 6.173613 5.316481 7.703455 9.353886 1.553547 0.000000 2.910960 7.786398 9.130755 4.857780 4.591657 6.880718 8.125015 1.552255 2.546644 0.000000 4.989337 10.398884 11.419199 7.307122 6.694695 9.091732 10.634920 2.565345 1.548189 2.972962 0.000000 4.319089 9.070339 10.631953 6.235126 6.136211 8.407119 9.572141 2.568575 2.984998 1.546046 2.544844 0.000000 1.521590 6.848469 7.687173 3.736163 2.881631 5.340560 6.857967 1.541353 2.555083 2.552305 3.932818 3.932857 0.000000 5.242796 10.332412 11.463135 7.371180 6.896552 9.198213 10.627441 3.009903 2.562886 2.552853 1.546180 1.546078 4.431906 0.000000 2.466270 7.308028 7.902510 4.339759 3.358630 5.620909 7.206995 2.608058 3.079727 3.959907 4.536778 5.174640 1.532669 5.429252 0.000000 1.360253 4.415641 5.742253 1.383662 1.363751 3.510785 4.520220 3.651237 4.956525 3.937586 6.202266 5.423318 2.452966 6.373780 3.136453 0.000000 3.520534 2.424607 4.094034 1.414026 2.317434 2.437233 2.377220 5.856629 7.170143 5.921276 8.399472 7.362315 4.664239 8.440945 5.145493 2.230337 0.000000 3.493032 3.694414 3.589844 2.238864 1.388612 1.385921 2.741935 5.573514 6.685050 5.738190 8.029838 7.261399 4.220720 8.142292 4.622862 2.157418 1.404086 0.000000 4.886835 1.273637 3.701264 2.593716 3.682295 2.926951 1.445038 7.245916 8.590488 7.227372 9.788758 8.617120 6.090489 9.770201 6.524246 3.644881 1.434139 2.501327 0.000000 2.927706 3.206844 6.648093 1.471369 3.715933 4.954683 4.646578 5.120526 6.639081 5.128564 7.563725 6.278722 4.446749 7.565679 5.075202 2.554601 2.586168 3.678108 3.252371 0.000000 5.899757 3.706484 1.265475 4.207078 3.740279 1.417534 1.421015 7.979555 9.036713 8.043418 10.394443 9.544288 6.618162 10.439453 6.895940 4.545722 2.828844 2.425121 2.565089 5.389729 0.000000 5.391134 5.674023 2.824078 4.706230 2.958453 1.474755 3.775823 6.923804 7.630685 7.147956 9.062969 8.662194 5.519583 9.233484 5.685783 4.265439 3.786387 2.485332 4.401604 6.159980 2.500182 0.000000 7.266484 2.809420 2.728238 5.064527 5.602664 3.744446 1.480560 9.566886 10.819980 9.512075 12.080560 10.924595 8.320881 12.031551 8.649880 5.949757 3.748106 4.221485 2.502876 5.717073 2.452264 4.952399 0.000000 2.586243 7.902525 9.595550 4.845964 4.813180 7.276224 8.442855 1.111660 2.173208 2.176325 2.816482 2.820116 2.155010 3.389623 2.857118 3.939443 6.093924 6.023199 7.426316 4.924642 8.446500 7.616797 9.841885 0.000000 4.143758 9.591451 10.251907 6.469501 5.559195 7.924775 9.612971 2.199834 1.106336 3.512848 2.180025 3.985532 2.808099 3.512815 2.735789 5.240601 7.448722 6.933381 8.870109 6.950532 9.268665 7.807760 11.081007 2.502183 0.000000 4.173131 9.455708 9.699989 6.381958 5.173309 7.414457 9.251997 2.186365 1.110888 2.829298 2.182682 3.402324 2.773233 2.846009 3.362473 5.081262 7.210119 6.542050 8.634920 7.045495 8.787374 7.161949 10.725654 3.090673 1.782132 0.000000 3.307463 7.914599 8.725027 5.068963 4.397097 6.524622 7.960814 2.179566 2.815671 1.111208 3.375095 2.179115 2.769754 2.823949 4.212745 4.053784 5.921190 5.534389 7.227830 5.587351 7.724920 6.628340 9.355400 3.089312 3.832136 2.643506 0.000000 2.516917 6.886088 8.648774 4.096339 4.280274 6.468070 7.429996 2.186853 3.505742 1.105175 3.979611 2.190909 2.778032 3.513210 4.231681 3.425040 5.214186 5.252691 6.435666 4.209543 7.509414 6.948831 8.762377 2.504041 4.355833 3.832913 1.781068 0.000000 5.932136 11.377919 12.122397 8.267230 7.461355 9.808261 11.487394 3.520898 2.185373 3.978087 1.107187 3.509327 4.734069 2.192971 5.145975 7.097165 9.301827 8.825369 10.710988 8.600252 11.152123 9.641138 12.948843 3.822021 2.508183 2.497847 4.200075 5.027030 0.000000 5.129514 10.494671 11.899978 7.432150 7.103676 9.558355 10.942232 2.841678 2.179221 3.385729 1.109893 2.822641 4.260870 2.177647 4.726385 6.437688 8.631647 8.408374 9.990037 7.500098 10.817977 9.653748 12.366071 2.639079 2.486881 3.093563 4.059851 4.215991 1.779420 0.000000 4.452441 9.122268 11.114964 6.334832 6.558131 8.882371 9.868153 2.846102 3.396803 2.181032 2.825318 1.109872 4.261842 2.179239 5.366254 5.658913 7.582404 7.646852 8.795228 6.143292 9.969317 9.263144 11.191047 2.644681 4.216984 4.082856 3.094071 2.508087 3.836667 2.649680 0.000000 4.949534 9.227672 10.825608 6.593643 6.586582 8.698394 9.755101 3.524144 3.990371 2.186016 3.509163 1.107078 4.733039 2.192720 6.089082 5.903387 7.649452 7.599051 8.819272 6.595335 9.762977 8.986528 11.050299 3.826337 5.034548 4.230102 2.501507 2.523284 4.357461 3.834333 1.778774 0.000000 2.119655 6.892152 7.138148 3.910667 2.495262 4.811802 6.576064 2.195611 2.905782 2.751040 4.304186 4.204598 1.107483 4.617322 2.180692 2.549567 4.571018 3.863657 5.995107 4.871583 6.156233 4.795837 8.052492 3.085243 3.302467 2.682603 2.506238 3.037461 4.999548 4.864012 4.773253 4.850847 0.000000 6.225770 11.232403 12.524902 8.320604 7.970702 10.270908 11.634015 4.012956 3.521212 3.515296 2.190274 2.193329 5.486158 1.107079 6.433480 7.389194 9.432359 9.196592 10.733778 8.396066 11.491070 10.328005 13.018653 4.211486 4.348484 3.853533 3.836644 4.358474 2.536155 2.497356 2.501589 2.541243 5.718794 0.000000 5.544821 10.515307 11.229701 7.593437 6.849671 9.020083 10.591001 3.423208 2.845546 2.833365 2.180989 2.180023 4.624649 1.109840 5.673984 6.525747 8.526264 8.084753 9.857609 7.960459 10.283492 8.918095 11.997709 4.076068 3.846215 2.678833 2.651208 3.838180 2.505486 3.091937 3.092342 2.503261 4.543847 1.780301 0.000000 3.438693 8.305990 8.465011 5.356391 4.070980 6.215881 8.016167 2.941072 2.827268 4.333786 4.302592 5.413413 2.178775 5.355269 1.103958 4.083888 6.065025 5.371117 7.451197 6.154527 7.553298 6.031062 9.468891 3.344146 2.262849 2.929443 4.447762 4.837242 4.691421 4.615860 5.705394 6.362215 2.519755 6.342572 5.495329 0.000000 2.757631 7.523605 8.619100 4.608586 4.127655 6.375689 7.712049 2.833179 3.346686 4.281446 4.600469 5.317869 2.186828 5.610162 1.104365 3.613748 5.574413 5.287483 6.890745 5.056903 7.560789 6.591019 9.109722 2.640112 2.840906 3.926531 4.778124 4.486690 5.244953 4.526213 5.282397 6.299659 3.103943 6.516560 6.049649 1.792274 0.000000 2.675591 6.714700 7.016307 3.970424 2.805756 4.811643 6.419657 3.542695 4.114322 4.726618 5.603891 6.067185 2.175817 6.417510 1.103053 2.850586 4.538858 3.922569 5.857462 4.892314 6.051660 4.882086 7.839400 3.811543 3.793480 4.245855 4.865271 4.838247 6.199505 5.823033 6.288553 6.904943 2.517574 7.450492 6.585679 1.779389 1.798983 0.000000 2.893903 3.972329 7.346240 2.120358 4.107175 5.575348 5.404096 4.944390 6.415430 5.215857 7.318820 6.291873 4.335393 7.501003 4.724388 2.862671 3.319059 4.270309 4.040750 1.102844 6.092823 6.696807 6.474799 4.547286 6.587771 6.958957 5.828946 4.401628 8.341256 7.122898 6.015945 6.755530 4.977467 8.301065 8.011917 5.825252 4.483392 4.604821 0.000000 3.007037 3.863962 7.267277 2.125655 4.134931 5.532591 5.311034 4.865537 6.418175 4.583696 7.170228 5.588165 4.482396 6.980008 5.379998 2.921677 3.266055 4.245788 3.948795 1.103695 6.019280 6.671539 6.364674 4.674468 6.878307 6.839979 5.084343 3.557363 8.244111 7.108686 5.433789 5.779032 4.887663 7.741928 7.390950 6.414534 5.379296 5.389285 1.794098 0.000000 3.983696 2.379534 6.453323 2.089879 4.373289 5.100467 4.252095 6.217173 7.733239 6.173876 8.660365 7.300508 5.492247 8.624792 6.048179 3.405963 2.668711 3.993159 2.807378 1.100757 5.240763 6.445460 5.099317 6.018591 8.032432 8.113303 6.584643 5.216060 9.699398 8.587524 7.152345 7.543511 5.849620 9.438538 9.002104 7.130621 6.026784 5.747285 1.806176 1.801075 0.000000 6.466895 6.094063 2.303361 5.602905 4.027068 2.087867 3.926460 8.017118 8.696197 8.203932 10.124692 9.706892 6.618080 10.270932 6.744947 5.299608 4.525083 3.365965 4.856155 7.021563 2.512710 1.099651 4.839559 8.716069 8.864660 8.185938 7.643991 7.988377 10.676054 10.737397 10.328215 9.987823 5.878417 11.361437 9.910333 7.053180 7.640759 5.903824 7.599437 7.558337 7.186572 0.000000 5.255249 6.141658 3.578217 4.866707 2.942495 2.124109 4.403685 6.677038 7.264110 7.134127 8.758767 8.652489 5.207836 9.109998 5.096575 4.254937 4.126881 2.797343 4.887733 6.319773 3.223198 1.103134 5.615007 7.336982 7.295049 6.820714 6.680490 7.039161 9.277044 9.319767 9.216234 9.103065 4.560273 10.216290 8.837569 5.350657 5.993502 4.214581 6.685583 6.910453 6.693008 1.806637 0.000000 5.241184 6.142351 3.583294 4.859960 2.937193 2.123442 4.405722 6.500894 7.132203 6.574815 8.498817 8.039538 5.221952 8.555272 5.604788 4.247391 4.120362 2.791424 4.886869 6.308770 3.225972 1.103049 5.620279 7.306511 7.424882 6.559077 5.926320 6.451835 9.047273 9.177603 8.736525 8.295646 4.344955 9.636470 8.145204 5.868383 6.591875 4.972656 6.898117 6.650920 6.704747 1.807066 1.792422 0.000000 7.370823 2.255755 3.805993 5.049774 6.020672 4.502507 2.089335 9.727336 11.067688 9.636224 12.262542 10.987431 8.565721 12.184340 8.931607 6.127559 3.902208 4.694704 2.486761 5.419580 3.358676 5.827487 1.099821 9.895193 11.341473 11.071437 9.586546 8.800323 13.184745 12.464633 11.158328 11.092759 8.414029 13.129916 12.234330 9.829685 9.281638 8.177325 6.165802 6.051654 4.634731 5.832374 6.444463 6.453182 0.000000 7.839021 3.575567 2.683573 5.707336 6.066726 4.057615 2.127442 10.148146 11.341594 10.227897 12.667883 11.680917 8.818213 12.725647 8.974149 6.512819 4.378612 4.698774 3.236803 6.411994 2.725222 5.109111 1.102254 10.415055 11.512072 11.237084 10.071683 9.532075 13.499233 12.948549 11.943705 11.876439 8.558625 13.739167 12.690782 9.750995 9.423353 8.076018 7.052241 7.166019 5.809479 4.856477 5.647179 5.927877 1.810936 0.000000 7.833783 3.560339 2.706323 5.700769 6.073341 4.070220 2.128421 10.040337 11.267119 9.853104 12.498419 11.240979 8.834486 12.343425 9.279966 6.512368 4.372567 4.703229 3.227850 6.395114 2.739645 5.127007 1.102440 10.398267 11.604099 11.092117 9.597829 9.111915 13.352594 12.853452 11.581832 11.275982 8.456581 13.321909 12.229618 10.054309 9.820065 8.504133 7.247824 6.910916 5.812570 4.876647 5.941285 5.669608 1.810263 1.786472 0.000000 C16H24N4O3 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 0 296.1961999999998 AuxInfo=1/0/N:15,20,22,23,14,11,12,9,10,13,8,17,18,19,16,21,5,4,6,7,2,3,1/E:(6,7)(8,9)/CRV:12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:47OO1O1NN2NNCCCCCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s1s8;s11s12;s13;s1s4s5;s4;s5s6s17;s2s7s17;s4;s3s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5901229 0.1090970 0.0999992 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= 88126 LenC2= 14359 LenP2D= 44403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.21D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 47 MxSgA2= 47. 1 Closed 1 0 1 -1066.91721475319 -1066.50573090089 0.411483852297 -1067.25936959701 -0.753638696117 -1067.40546458415 -0.146094987139 -1067.44892137775 -0.043456793599 -1067.46208700633 -0.013165628579 -1067.46379185610 -0.001704849771 -1067.46393440365 -0.000142547554 -1067.46396644329 -0.000032039643 -1067.46417146242 -0.000205019131 -1067.46416932163 0.000002140793 -1067.46417298055 -0.000003658915 -1067.46417573850 -0.000002757951 -1067.46417628921 -0.000000550710 -1067.46417630126 -0.000000012053 -1067.46417630179 -0.000000000526 -1067.46417630178 0.000000000010 -1067.46417630192 -0.000000000141 -1067.46417630 18 1.062398408319e+03 -6.454567353560e+03 2.341598610274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652432 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= 700000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 4.22D+02 1.06D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.33D+02 2.44D+00. 141 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 6.82D-01 7.31D-02. 141 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.68D-04 1.82D-03. 83 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 3.98D-08 2.59D-05. 13 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 5.83D-12 2.84D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.41D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 662 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.556 -3.094 209.798 13.024 2.428 144.213 447.648 -14.023 436.186 32.837 24.050 232.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6731.600S Sat Mar 3 01:07:58 2018 -18.81689 -18.73959 -18.73867 -14.07514 -14.06372 -14.05312 -14.00899 -10.03541 -10.03001 -10.01415 -9.98409 -9.97088 -9.94880 -9.93947 -9.93057 -9.91768 -9.91155 -9.90069 -9.89732 -9.89644 -9.89344 -9.89308 -9.89304 -1.01365 -0.97871 -0.94997 -0.94200 -0.89016 -0.85319 -0.83258 -0.76752 -0.72880 -0.71295 -0.67288 -0.66933 -0.66426 -0.65830 -0.64585 -0.60876 -0.58599 -0.57540 -0.55018 -0.54008 -0.52687 -0.51865 -0.50167 -0.48612 -0.46875 -0.45940 -0.45504 -0.43491 -0.42890 -0.41789 -0.40621 -0.40228 -0.40150 -0.39720 -0.39065 -0.38481 -0.37760 -0.37587 -0.37021 -0.36795 -0.36206 -0.35519 -0.35004 -0.34349 -0.34019 -0.33779 -0.33665 -0.33041 -0.32311 -0.31333 -0.30544 -0.30239 -0.29582 -0.27851 -0.26972 -0.26664 -0.26082 -0.25217 -0.23432 -0.23304 -0.22607 -0.20897 -0.18411 -0.06055 -0.02283 0.00085 0.02695 0.06735 0.07217 0.08031 0.08118 0.08271 0.09161 0.09242 0.09706 0.09848 0.10326 0.10771 0.11060 0.11090 0.12613 0.12944 0.13404 0.13749 0.14336 0.14856 0.15248 0.15499 0.16230 0.16346 0.16588 0.16930 0.17348 0.17883 0.18103 0.18327 0.18414 0.18829 0.19138 0.19407 0.20005 0.20377 0.20640 0.20747 0.21373 0.21565 0.21888 0.22433 0.22475 0.23251 0.24195 0.24293 0.25024 0.25880 0.26002 0.26935 0.27097 0.27427 0.28475 0.28573 0.29206 0.30393 0.30516 0.30828 0.31303 0.31796 0.32817 0.32953 0.33890 0.34135 0.34724 0.35226 0.36070 0.36553 0.36961 0.37649 0.38082 0.39063 0.39875 0.40112 0.41042 0.42118 0.42452 0.42975 0.43487 0.44854 0.44991 0.45832 0.47338 0.47920 0.48189 0.48928 0.49616 0.50173 0.51430 0.51815 0.52789 0.52924 0.54189 0.56519 0.57677 0.59854 0.62476 0.63097 0.64089 0.64386 0.68462 0.69806 0.70621 0.71038 0.73603 0.76574 0.77716 0.78249 0.78584 0.80058 0.81451 0.81828 0.83996 0.85011 0.86239 0.87319 0.87858 0.88992 0.89388 0.91297 0.91753 0.93975 0.95245 0.95833 0.96311 0.97500 0.98754 1.00286 1.02144 1.03498 1.04920 1.06077 1.06546 1.06872 1.07374 1.08901 1.09369 1.10455 1.11069 1.12374 1.12646 1.13455 1.14606 1.15504 1.15706 1.17055 1.17589 1.18415 1.21476 1.23124 1.23411 1.24370 1.26153 1.28023 1.29703 1.34767 1.37636 1.42397 1.44223 1.45077 1.47412 1.52133 1.55546 1.68238 1.71825 1.80601 22.32392 22.39705 22.45923 22.46859 22.53778 22.55240 22.55608 22.56751 22.60068 22.60432 22.62631 22.63976 22.66745 22.68479 22.69210 22.70842 31.47606 31.49623 31.50367 31.57648 41.54474 41.55718 41.57119 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 O O O N N N N 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 -0.266438 -0.291402 -0.274793 -0.212433 -0.120745 -0.159469 -0.220100 -0.041006 -0.463392 -0.436137 -0.406210 -0.407962 0.010929 -0.384950 -0.750550 0.224549 0.126620 0.088730 0.157148 -0.633966 0.209448 -0.616186 -0.601370 0.216168 0.213298 0.196583 0.187141 0.224812 0.200986 0.194076 0.193404 0.202026 0.243738 0.203011 0.190576 0.228354 0.222488 0.250529 0.242025 0.241176 0.294847 0.273190 0.242930 0.243501 0.268469 0.248306 0.248051 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 O O O N N N N C C C C C C C C C C C C C C C C -0.266438 -0.291402 -0.274793 -0.212433 -0.120745 -0.159469 -0.220100 0.175162 -0.053511 -0.024185 -0.011147 -0.012532 0.254667 0.008636 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