Gaussian 09 GINC-KIMIK2077 CBGUSER 000191784 EM64L-G09RevD.01 19-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 282.1861999999998 0 1 AuxInfo=1/0/N:20,21,22,19,8,9,14,18,7,16,17,15,10,11,12,13,6,5,4,2,3,1/E:(1,2,3)(20,21)/CRV:4.3,7.3,8.3,13.3,14.3,15.3/rA:49OOOONCCCCC3C3C3CC3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s7;s8;s9;s6s10;s1s10;s5;s11;s4;s5s15;s1s15;s12;s14s18;s13;s13;s13;s7;s7;s8;s8;s9;s9;s14;s16;s16;s15;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14269.inp" -scrdir="/scratch/" chk=000191784.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 000191784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 12 17 6 47 6 48 15 49 13 16 33 7 11 8 23 24 9 25 26 10 27 28 11 12 14 18 20 21 22 19 29 16 17 32 30 31 34 35 19 36 37 38 39 40 41 42 43 44 45 46 1.3808 1.4609 1.4297 0.9786 1.4314 0.9791 1.4311 0.9829 1.5026 1.4872 1.0242 1.5319 1.5169 1.5304 1.108 1.1081 1.5327 1.1058 1.1107 1.5007 1.1121 1.1112 1.3962 1.4223 1.407 1.3951 1.5429 1.5378 1.545 1.391 1.0907 1.5466 1.5375 1.1165 1.111 1.112 1.1039 1.1026 1.4023 1.0853 1.0897 1.0939 1.0943 1.0973 1.0954 1.0967 1.0941 1.0943 1.0949 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 15 13 13 16 2 2 2 3 3 7 6 6 6 8 8 23 7 7 7 9 9 25 8 8 8 10 10 27 9 9 11 6 6 10 1 1 10 5 5 5 20 20 21 11 11 19 4 4 4 16 16 17 5 5 5 15 15 30 1 1 1 15 15 34 12 12 19 14 14 18 13 13 13 38 38 39 13 13 13 41 41 42 13 13 13 44 44 45 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 47 48 49 16 33 33 3 7 11 7 11 11 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 12 12 10 14 14 10 18 18 20 21 22 21 22 22 19 29 29 16 17 32 17 32 32 15 30 31 30 31 31 15 34 35 34 35 35 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.9072 112.2055 110.9478 110.4665 116.2005 110.4687 109.677 105.1735 105.341 112.2621 111.4343 106.0762 116.1097 109.9319 108.9652 109.7081 111.1205 110.2315 106.8228 111.2423 110.1235 109.1718 110.1151 109.8239 106.2348 112.8788 110.2044 109.8675 108.3492 109.8453 105.4174 122.7751 119.6493 117.5516 119.928 119.1078 120.9557 112.8328 125.0467 122.1196 106.2132 109.2254 112.1432 109.8822 109.3354 109.9659 120.1572 119.1328 120.6825 109.165 110.1125 103.047 112.5566 111.2627 110.2767 107.1471 111.6419 113.4917 109.7948 108.3619 106.3516 103.6196 109.0675 108.7663 111.7229 111.8732 111.4345 118.6633 121.677 119.658 120.5396 120.1113 119.3488 112.3141 111.0427 110.96 107.4062 107.4224 107.4695 112.1863 110.8934 111.265 107.1622 107.4401 107.6687 111.8451 111.0608 111.9092 106.9561 107.6437 107.1603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 17 17 12 12 12 47 47 47 48 48 48 49 49 49 16 16 16 33 33 33 13 13 13 33 33 33 2 2 2 3 3 3 11 11 11 2 2 3 3 7 7 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 27 27 28 28 9 9 12 12 9 9 11 11 6 6 10 10 1 1 10 10 5 5 5 21 21 21 22 22 22 5 5 5 20 20 20 22 22 22 5 5 5 20 20 20 21 21 21 11 11 29 29 4 4 4 17 17 17 32 32 32 4 4 4 16 16 16 32 32 32 12 12 36 36 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 12 12 17 17 17 6 6 6 6 6 6 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 10 18 15 34 35 3 7 11 2 7 11 16 17 32 20 21 22 20 21 22 15 30 31 15 30 31 8 23 24 8 23 24 8 23 24 10 14 10 14 10 14 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 12 11 12 11 12 6 14 6 14 1 18 1 18 19 29 19 29 19 36 19 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 18 37 18 37 5 30 31 5 30 31 5 30 31 1 34 35 1 34 35 1 34 35 14 37 14 37 -178.063 2.2841 177.5856 -63.2918 58.4304 -73.1022 169.0566 41.7982 -49.0526 64.5853 -168.1738 -73.2344 50.804 168.43 179.7628 -61.7805 60.3831 54.0137 172.4704 -65.366 114.6391 -125.1156 -4.9363 -119.2129 1.0325 121.2118 -82.8702 155.1307 38.5047 163.5967 41.5975 -75.0285 42.0155 -79.9837 163.3903 106.3186 -72.6324 -139.3317 41.7173 -14.9457 166.1033 -59.1265 178.5024 62.2306 61.582 -60.789 -177.0609 179.8125 57.4414 -58.8304 48.7577 -72.5334 171.7326 171.1337 49.8425 -65.8914 -72.2176 166.4912 50.7573 -21.2255 160.5991 101.1116 -77.0638 -144.2128 37.6118 4.0876 -176.9812 -177.701 1.2303 -1.8914 177.7731 179.839 -0.4966 177.9453 -3.9497 -0.9945 177.1104 179.1409 -0.3881 -0.4814 179.9896 -65.9515 173.7598 54.3001 176.0261 55.7373 -63.7223 55.2486 -65.0402 175.5002 64.7701 -55.0168 -174.8299 -179.0901 61.123 -58.6901 -58.6935 -178.4804 61.7065 -63.6419 176.9476 57.2349 178.8255 59.415 -60.2977 58.099 -61.3115 178.9758 -0.028 179.7873 -178.1032 1.7121 -161.8775 76.7065 -39.0613 75.5368 -45.8791 -161.647 -48.8173 -170.2333 73.9989 -63.1704 179.5483 53.8277 58.8808 -58.4005 175.8789 -176.2235 66.4952 -59.2254 0.7459 -179.0709 -179.7154 0.4679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 14475 LenP2D= 44660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.59D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00231 0.00234 0.00269 0.00321 0.00372 0.00560 0.00638 0.00777 0.00850 0.00963 0.01139 0.01247 0.01297 0.01304 0.01515 0.01598 0.01940 0.01981 0.02014 0.02092 0.02110 0.02121 0.02154 0.02923 0.03090 0.04123 0.04201 0.04275 0.04735 0.04847 0.04929 0.05112 0.05356 0.05396 0.05410 0.05431 0.05471 0.05488 0.05505 0.05571 0.05599 0.05758 0.05819 0.05911 0.06002 0.07450 0.07577 0.07922 0.08016 0.08489 0.09139 0.09599 0.09724 0.09938 0.10839 0.12038 0.12915 0.13005 0.13212 0.14653 0.15169 0.15358 0.15395 0.15835 0.15881 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16026 0.16088 0.16301 0.16473 0.17042 0.18029 0.19441 0.20319 0.21637 0.22115 0.22579 0.23426 0.23747 0.24410 0.24837 0.25009 0.26048 0.27702 0.27942 0.28126 0.28341 0.28491 0.28592 0.28750 0.29129 0.30266 0.31572 0.31909 0.32374 0.32381 0.32457 0.32462 0.32564 0.32747 0.32814 0.32993 0.33102 0.33300 0.33434 0.33991 0.34027 0.34114 0.34257 0.34281 0.34297 0.34361 0.34390 0.34405 0.34725 0.34849 0.35042 0.35349 0.37329 0.38789 0.40185 0.40740 0.41012 0.41506 0.43552 0.43856 0.45379 0.45684 0.46495 0.48814 0.50770 0.51293 0.51617 RFO step: Lambda=-1.21696650D-07. 1 2 0.00072520 0.00000048 0.00000035 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.66089 2.79794 2.79680 1.87556 2.76824 1.87513 2.78127 1.87658 2.82802 2.79270 1.93971 2.89892 2.88540 2.91195 2.09082 2.09127 2.91828 2.08933 2.08861 2.87810 2.09866 2.08984 2.67900 2.69417 2.68206 2.67001 2.92630 2.92671 2.94800 2.65848 2.06686 2.93468 2.89423 2.08543 2.09323 2.09317 2.09152 2.09210 2.67091 2.06607 2.06987 2.09345 2.08766 2.08669 2.08888 2.08759 2.08843 2.08964 2.09039 2.09111 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1.92903 1.93289 1.83583 1.96364 1.90652 1.89095 1.95644 1.92406 1.96354 1.88345 1.86941 1.86246 1.84311 1.92889 1.90665 1.91528 1.93434 1.93365 2.07969 2.11172 2.09170 2.10065 2.09695 2.08552 1.93744 1.93278 1.92487 1.88003 1.88848 1.89884 1.95017 1.92494 1.92264 1.89250 1.87753 1.89450 1.94172 1.94043 1.92913 1.87855 1.88614 1.88567 -3.10989 0.03949 3.11508 -1.09792 1.03389 -1.26271 2.92955 0.78240 -0.98299 1.02932 -3.06892 -1.35704 0.83116 2.87043 -3.09561 -1.03246 1.10009 0.85232 2.91547 -1.23517 1.88705 -2.29768 -0.22111 -2.07383 0.02463 2.10120 -1.24972 2.91570 0.86890 2.98120 0.86343 -1.18337 0.86280 -1.25497 2.98141 1.67942 -1.41563 -2.54094 0.64719 -0.37518 2.81295 -1.07254 3.08730 1.03627 1.01813 -1.10521 3.12694 3.11718 0.99384 -1.05719 0.77054 -1.34508 2.91972 2.89989 0.78427 -1.23412 -1.31970 2.84787 0.82948 -0.28391 2.89118 1.84647 -1.26162 -2.44146 0.73364 0.08119 -3.10780 -3.09343 0.00077 -0.01155 3.12240 -3.12121 0.01274 3.08499 -0.10051 -0.00972 3.08796 3.11624 -0.01146 -0.01707 3.13841 -1.05809 3.13761 1.03479 -3.12361 1.07210 -1.03073 1.06225 -1.02523 -3.12806 1.10915 -0.99719 -3.08812 3.14054 1.03419 -1.05673 -1.04955 3.12729 1.03637 -1.03324 -3.12678 1.06231 -3.09150 1.09815 -0.99595 1.09799 -0.99555 -3.08965 0.00539 3.13450 -3.09146 0.03765 -3.03415 1.12712 -0.87239 1.07833 -1.04360 -3.04311 -1.02231 3.13895 1.13944 -1.01073 -3.08995 1.05203 1.15785 -0.92137 -3.06257 -3.01574 1.18822 -0.95298 0.00777 -3.12142 3.13563 0.00644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000013 0.003094 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.668884e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 12 17 6 47 6 48 15 49 13 16 33 7 11 8 23 24 9 25 26 10 27 28 11 12 14 18 20 21 22 19 29 16 17 32 30 31 34 35 19 36 37 38 39 40 41 42 43 44 45 46 1.4081 1.4806 1.48 0.9925 1.4649 0.9923 1.4718 0.993 1.4965 1.4778 1.0265 1.534 1.5269 1.5409 1.1064 1.1067 1.5443 1.1056 1.1052 1.523 1.1106 1.1059 1.4177 1.4257 1.4193 1.4129 1.5485 1.5487 1.56 1.4068 1.0937 1.553 1.5316 1.1036 1.1077 1.1077 1.1068 1.1071 1.4134 1.0933 1.0953 1.1078 1.1047 1.1042 1.1054 1.1047 1.1051 1.1058 1.1062 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 12 6 6 15 13 13 16 2 2 2 3 3 7 6 6 6 8 8 23 7 7 7 9 9 25 8 8 8 10 10 27 9 9 11 6 6 10 1 1 10 5 5 5 20 20 21 11 11 19 4 4 4 16 16 17 5 5 5 15 15 30 1 1 1 15 15 34 12 12 19 14 14 18 13 13 13 38 38 39 13 13 13 41 41 42 13 13 13 44 44 45 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 47 48 49 16 33 33 3 7 11 7 11 11 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 12 12 10 14 14 10 18 18 20 21 22 21 22 22 19 29 29 16 17 32 17 32 32 15 30 31 30 31 31 15 34 35 34 35 35 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.4923 108.1048 107.1813 106.9552 119.8504 110.8557 112.6102 108.6442 104.844 110.677 111.9135 106.9779 113.7329 110.2218 108.243 108.3747 110.8238 110.7817 108.3109 110.8948 110.2526 108.2631 109.6689 110.0536 107.6404 113.4183 109.7605 110.3005 108.2465 109.4354 105.3458 122.6283 119.4268 117.9182 120.1132 119.0007 120.8314 115.0928 123.2297 121.6759 106.4931 109.5841 112.2497 109.3857 109.3287 109.7215 120.05 119.0147 120.8867 110.5245 110.743 105.182 112.5039 109.248 108.3437 112.1103 110.2518 112.5023 107.908 107.0948 106.7049 105.6054 110.5194 109.2415 109.7245 110.8408 110.7887 119.1586 120.9917 119.8451 120.3584 120.1424 119.4952 111.0092 110.7398 110.296 107.7176 108.1968 108.7902 111.7439 110.2882 110.1589 108.4266 107.5792 108.5434 111.2482 111.1849 110.5333 107.6326 108.0657 108.0387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D131 D132 D133 17 17 12 12 12 47 47 47 48 48 48 49 49 49 16 16 16 33 33 33 13 13 13 33 33 33 2 2 2 3 3 3 11 11 11 2 2 3 3 7 7 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 27 27 28 28 9 9 12 12 9 9 11 11 6 6 10 10 1 1 10 10 5 5 5 21 21 21 22 22 22 5 5 5 20 20 20 22 22 22 5 5 5 20 20 20 21 21 21 11 11 29 29 4 4 4 17 17 17 32 32 32 4 4 4 16 16 16 32 32 32 12 12 36 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 12 12 17 17 17 6 6 6 6 6 6 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 10 18 15 34 35 3 7 11 2 7 11 16 17 32 20 21 22 20 21 22 15 30 31 15 30 31 8 23 24 8 23 24 8 23 24 10 14 10 14 10 14 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 12 11 12 11 12 6 14 6 14 1 18 1 18 19 29 19 29 19 36 19 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 18 37 18 37 5 30 31 5 30 31 5 30 31 1 34 35 1 34 35 1 34 35 14 37 14 -178.1343 2.3186 178.4723 -62.9278 59.2147 -72.4079 167.7972 44.7684 -56.2041 59.0832 -175.7188 -77.7758 47.5905 164.4285 -177.324 -59.1103 63.0663 48.8094 167.0232 -70.8003 108.0656 -131.6919 -12.7138 -118.8049 1.4376 120.4156 -71.6383 167.0084 49.7466 170.7744 49.4211 -67.8407 49.3965 -71.9568 170.7814 96.2432 -81.0891 -145.5602 37.1075 -21.4703 161.1974 -61.4344 176.9057 59.3953 58.3692 -63.2908 179.1989 178.6248 56.9648 -60.5455 44.1677 -77.0409 167.3188 166.1692 44.9606 -70.6797 -75.5972 163.1941 47.5538 -16.3019 165.6188 105.7533 -72.326 -139.9273 41.9934 4.6632 -178.0541 -177.23 0.0527 -0.6632 178.8917 -178.8326 0.7223 176.7511 -5.7602 -0.5614 176.9273 178.5416 -0.6713 -0.9765 179.8106 -60.6147 179.7808 59.2991 -178.9589 61.4366 -59.0452 60.8741 -58.7304 -179.2121 63.5951 -57.0854 -176.8803 179.9947 59.3142 -60.4807 -60.0791 179.2404 59.4454 -59.1459 -179.0973 60.9161 -177.0866 62.962 -57.0246 62.9525 -56.9989 -176.9855 0.3072 179.5863 -177.1338 2.1453 -173.8216 64.5822 -49.9635 61.8141 -59.7821 -174.3279 -58.5497 179.8542 65.3084 -57.9878 -177.116 60.2052 66.256 -52.8723 -175.551 -172.8603 68.0114 -54.6673 0.448 -178.8358 179.67 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1861999999998 AuxInfo=1/0/N:20,21,22,19,8,9,14,18,7,16,17,15,10,11,12,13,6,5,4,2,3,1/E:(1,2,3)(20,21)/CRV:4.3,7.3,8.3,13.3,14.3,15.3/rA:49OOOONCCCCC3C3C3CC3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s7;s8;s9;s6s10;s1s10;s5;s11;s4;s5s15;s1s15;s12;s14s18;s13;s13;s13;s7;s7;s8;s8;s9;s9;s14;s16;s16;s15;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.644935 0.000000 5.838039 2.272532 0.000000 2.780894 7.716433 8.363932 0.000000 3.688223 9.076402 8.771424 3.677558 0.000000 4.856823 1.429729 1.431415 7.189690 8.037507 0.000000 5.028052 2.355750 2.449104 7.079742 7.890526 1.531854 0.000000 4.176098 3.064670 3.763261 5.812704 7.054614 2.507382 1.530369 0.000000 2.700978 3.823920 4.148178 4.589255 5.586335 2.967230 2.528016 1.532697 0.000000 2.335272 3.421248 3.562536 4.811995 5.672179 2.522566 2.911732 2.527800 1.500705 0.000000 3.616928 2.447089 2.356348 6.135781 6.900633 1.516875 2.587026 2.901341 2.543584 1.396154 0.000000 1.380768 4.608662 4.685565 4.051956 4.798377 3.812039 4.330430 3.828264 2.527200 1.422277 2.410207 0.000000 5.131376 10.502998 10.186731 4.569790 1.502631 9.455524 9.200359 8.313517 6.903046 7.122530 8.370140 6.289591 0.000000 4.154374 3.132866 2.761693 6.744798 7.341210 2.521336 3.867142 4.299967 3.832391 2.439244 1.407036 2.778427 8.839341 0.000000 2.357122 7.905080 8.177742 1.431054 2.441310 7.174465 7.169919 6.098479 4.673127 4.668160 5.972812 3.669069 3.529530 6.429780 0.000000 2.843278 8.188438 8.194838 2.427554 1.487214 7.272406 7.018632 5.987598 4.574734 4.878205 6.221901 4.147159 2.538314 6.853742 1.546586 0.000000 1.460938 6.930741 7.094233 2.434117 3.107634 6.194006 6.473099 5.625100 4.157063 3.689662 4.841614 2.434982 4.478493 5.078690 1.537483 2.565160 0.000000 2.462754 5.017911 4.922589 4.910098 5.408108 4.326568 5.207545 4.975692 3.824140 2.465591 2.810404 1.395098 6.895399 2.425594 4.361795 5.037485 2.869947 0.000000 3.708959 4.394297 4.107709 6.224432 6.689697 3.804682 5.004502 5.152450 4.323524 2.824060 2.425090 2.406119 8.181209 1.390989 5.749621 6.350020 4.270527 1.402275 0.000000 6.042692 11.328945 10.763160 5.873116 2.435779 10.199886 10.058476 9.341938 7.896627 7.931825 9.058512 7.023147 1.542881 9.358256 4.660983 3.825934 5.292003 7.402813 8.604199 0.000000 5.608765 11.161375 11.105152 4.303672 2.478836 10.249671 10.036922 9.001506 7.601102 7.808774 9.109010 6.870418 1.537827 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4.588374 3.428363 7.287036 1.103562 2.181626 2.151134 5.004859 6.415064 4.520811 2.931452 4.494289 8.377387 9.387178 7.734206 7.622468 5.815204 5.266120 8.360123 3.080338 2.512575 0.000000 3.725168 8.735406 8.306472 4.447590 1.026451 7.635312 7.449421 6.884883 5.446180 5.401222 6.506133 4.598700 2.094501 6.889588 3.212236 2.098567 3.412756 5.130924 6.284818 2.558538 3.383263 2.847690 6.984169 8.499514 7.085432 7.614657 4.744883 5.391678 7.852102 2.257883 2.863611 3.641918 0.000000 2.136816 7.390136 7.356320 3.425120 2.659096 6.580339 6.895204 6.309650 4.785218 4.135218 5.153709 2.809150 3.913044 5.194001 2.171369 2.754427 1.106785 2.882353 4.229991 4.367299 4.231402 5.181163 6.786253 7.990092 6.892519 6.711226 4.667762 4.610038 6.215616 3.059922 3.783000 2.537475 2.882433 0.000000 2.120900 6.960769 7.479758 2.745188 4.030668 6.502266 6.934550 6.154891 4.741919 4.078789 5.098493 2.763334 5.202037 5.149536 2.185820 3.526808 1.107091 2.846120 4.195127 5.913473 5.105408 6.388912 7.114193 7.960206 6.822398 6.254721 5.010419 4.296217 6.186858 3.814744 4.325512 2.465671 4.464248 1.822198 0.000000 2.758038 6.087677 6.050746 4.858288 4.957397 5.450606 6.260866 6.008516 4.733136 3.471003 3.925185 2.186889 6.231520 3.434538 4.089083 4.930241 2.564299 1.093319 2.175098 6.459234 6.520500 7.494912 6.337964 7.299666 6.886929 6.217764 5.004483 4.818568 4.343910 4.928517 5.961153 4.487895 4.946560 2.360806 2.348378 0.000000 4.647104 5.254113 4.799127 7.093039 7.154185 4.711665 5.971009 6.278243 5.467680 3.945636 3.442319 3.429107 8.458777 2.174028 6.480648 7.182710 4.953321 2.172981 1.095328 8.483697 8.913894 9.655885 6.100264 6.841141 7.313756 6.414218 5.885130 5.923589 2.518550 6.953027 8.245385 6.970346 6.906593 4.741922 4.722191 2.496784 0.000000 5.979341 10.869388 10.140072 6.492300 2.700335 9.676467 9.544478 9.138475 7.739532 7.579986 8.531592 6.715200 2.203459 8.708152 5.163297 4.126548 5.400478 6.944085 7.976314 1.107804 3.503641 2.795749 8.946012 10.582989 9.315123 9.922473 6.975097 7.757528 9.570739 4.534286 4.543452 5.183716 2.376418 4.612654 6.305950 6.560924 8.377278 0.000000 6.975326 12.235054 11.692096 6.871155 3.418019 11.135210 11.032141 10.481507 9.025905 8.877161 9.913074 7.870521 2.197730 10.048220 5.593394 4.727283 6.102999 8.042566 9.179763 1.104740 2.789195 2.772714 10.517476 12.084594 10.649303 11.178004 8.342847 8.872977 10.954800 5.439949 4.856852 5.273588 3.603215 5.395687 6.861627 7.485832 9.516008 1.786776 0.000000 5.717432 10.911917 10.372024 6.038586 2.677102 9.849370 9.942479 9.470251 7.970103 7.581858 8.530563 6.460372 2.191692 8.514514 4.613564 4.078458 4.755300 6.442671 7.547127 1.104228 2.762522 3.504391 9.498080 11.029994 9.801995 10.108397 7.413977 7.872589 9.404315 4.785985 4.574799 4.324497 2.846134 3.893132 5.434686 5.809228 7.808311 1.791802 1.796003 0.000000 5.414516 11.000762 11.224291 3.892658 2.793835 10.254278 10.081780 9.081192 7.634518 7.740185 9.045242 6.709509 2.211091 9.422744 3.148512 2.805571 4.407212 7.203722 8.595021 3.507069 1.105387 2.807159 9.907816 11.091895 9.208612 9.492636 7.249527 7.040570 10.487307 3.863239 2.348733 2.547890 3.774843 4.409311 4.957414 6.685831 9.138186 4.376952 3.809181 3.786795 0.000000 5.363133 10.970491 10.984170 4.545211 2.719446 10.165784 10.228978 9.421619 7.894325 7.657745 8.814935 6.439175 2.192141 8.927967 3.383834 3.350082 4.099930 6.588655 7.914571 2.764863 1.104706 3.509417 10.020795 11.299892 9.727601 9.848991 7.549290 7.454619 9.938467 4.416889 3.474906 2.605326 3.606767 3.736091 4.534301 5.874338 8.272565 3.783223 3.135500 2.539248 1.792827 0.000000 6.684221 12.291192 12.249036 5.583734 3.449098 11.423181 11.299072 10.441472 8.961709 8.945085 10.164307 7.853354 2.190818 10.406570 4.614285 4.105820 5.597785 8.160514 9.487692 2.772706 1.105147 2.777760 11.003019 12.339816 10.585274 10.944837 8.469086 8.502371 11.423929 5.115537 3.822619 3.960473 4.237307 5.278468 6.159414 7.534443 9.904169 3.797352 2.576730 3.114209 1.783577 1.793949 0.000000 5.801449 10.926555 10.899854 4.826130 2.811452 9.998249 9.485505 8.549535 7.260424 7.725170 9.036896 7.057287 2.215121 9.673082 4.202469 2.881082 5.378918 7.852842 9.142608 3.510378 2.826369 1.105791 9.108171 10.417567 8.413374 9.182073 6.560653 6.830590 10.701136 3.361515 2.217766 4.286402 3.250912 5.325825 6.284196 7.635969 9.849126 3.801674 3.807362 4.370072 2.640651 3.839500 3.175497 0.000000 7.025970 12.270019 12.015341 6.253940 3.495997 11.248519 10.830537 10.032070 8.690934 8.975287 10.205178 8.185703 2.214617 10.678998 5.381258 4.172958 6.398256 8.768492 10.023049 2.818004 2.777330 1.106186 10.358545 11.798762 9.953836 10.716724 7.943825 8.362386 11.669350 4.783117 3.742157 5.222653 3.839372 6.081083 7.265513 8.409286 10.597608 3.194397 2.600404 3.824933 3.125403 3.796543 2.554233 1.785348 0.000000 6.088902 10.954995 10.537032 5.909088 2.814447 9.843355 9.347916 8.668177 7.394935 7.737489 8.905928 7.124586 2.206605 9.460099 4.992736 3.529954 5.781213 7.808257 8.963846 2.759663 3.510183 1.106566 8.785571 10.293410 8.560255 9.456197 6.532773 7.227343 10.408468 3.771229 3.387354 5.188951 2.714463 5.431337 6.796596 7.630692 9.613465 2.559912 3.082097 3.785025 3.837210 4.364989 3.781776 1.790579 1.790592 0.000000 5.714365 0.992502 2.667937 7.834472 9.219619 2.021980 3.252984 3.757806 4.242945 3.571076 2.536671 4.552200 10.714362 2.862382 8.008473 8.588882 6.887954 4.746343 4.022287 11.242393 11.277287 11.453465 4.117540 3.480275 4.768425 3.330298 5.143024 4.805907 2.777366 7.894465 9.413263 8.877678 8.940131 7.313479 6.775751 5.747278 4.676488 11.028772 12.344703 10.924431 11.113630 10.956530 12.375862 11.253452 12.542003 11.295804 0.000000 6.818508 2.522763 0.992278 9.281246 9.700147 1.997319 2.639909 4.092304 4.841312 4.448417 3.263338 5.661806 11.149631 3.718511 9.199507 9.318272 8.123868 5.948665 5.111368 11.468954 12.058820 11.691684 2.866598 2.527504 4.789007 4.329051 5.232524 5.820864 3.292042 8.445237 10.177067 10.171531 9.130185 8.280817 8.361154 7.014903 5.734404 10.979026 12.554779 11.282738 12.045531 11.880729 13.105940 11.616468 12.777801 11.260044 2.944770 0.000000 2.308388 6.816130 7.720843 0.993044 4.134605 6.442275 6.263094 5.002442 3.750807 4.105475 5.470954 3.534592 5.281722 6.208407 2.001180 2.783789 2.534993 4.583266 5.835980 6.517409 5.325704 5.829271 6.500294 7.157983 5.267732 5.095454 3.940191 2.815597 7.281501 2.646283 3.070711 2.861772 4.588771 3.555334 2.865353 4.681360 6.708634 6.814243 7.413600 6.522058 4.714866 5.321796 6.368416 5.264830 6.783362 6.195820 6.990621 8.409226 0.000000 0.5585478 0.1079442 0.1051271 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= 259 259 259 260 260 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 87279 LenC2= 14399 LenP2D= 44332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.99D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 259 261 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1017.80696472386 -1017.93792976016 -0.130965036303 -1018.28934850857 -0.351418748403 -1018.30086149548 -0.011512986914 -1018.31442469366 -0.013563198180 -1018.31645870545 -0.002034011794 -1018.31650331376 -0.000044608301 -1018.31651133848 -0.000008024721 -1018.31663672754 -0.000125389060 -1018.31664142797 -0.000004700432 -1018.31663999766 0.000001430307 -1018.31664195081 -0.000001953147 -1018.31664197143 -0.000000020620 -1018.31664197186 -0.000000000434 -1018.31664197198 -0.000000000118 -1018.31664197197 0.000000000005 -1018.31664197 16 1.014150053955e+03 -6.141660501043e+03 2.226898457190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 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. 7.96444642e-02 -3.92588948e-01 -4.65980574e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007443275 -0.000788620 0.003927741 -0.008719568 0.007875964 0.034734390 -0.000669440 -0.006205998 -0.034922792 -0.000109474 0.011655085 0.028548706 0.000434550 -0.007930729 0.006354342 -0.005290365 -0.008470320 -0.003735429 0.002324600 -0.003890605 0.000870555 0.000332762 -0.001975087 0.009481881 0.007997130 -0.004585075 0.008571724 0.004663569 0.006213333 -0.004219320 -0.003373549 -0.007953605 0.003792095 -0.008710073 -0.010008420 0.007531293 -0.003897291 0.000540277 -0.007253085 -0.011012054 0.001665450 -0.001540979 0.005862133 0.002465973 -0.005132208 0.003397614 0.006904771 -0.007897612 0.008591993 -0.004812875 -0.001792278 0.004344923 0.004973539 -0.003245683 -0.001361057 0.007170163 -0.006232453 0.002266367 0.004597286 0.000861478 -0.000768695 0.003598027 -0.000479195 0.003076095 -0.000569250 0.001249851 0.002088205 0.002587986 -0.000758295 -0.001060306 0.003357844 -0.002290284 0.000805615 -0.000639997 -0.000362269 -0.000378536 -0.000763392 -0.002891900 -0.000342212 -0.000231369 0.001167216 -0.002063374 -0.001421323 -0.002655552 -0.001877792 -0.000520861 -0.001539309 0.001790455 0.002680749 -0.000592213 -0.000452602 0.003465744 -0.003847186 -0.006581713 -0.008488273 -0.004716754 0.000510661 -0.003271824 -0.005793050 0.003398994 0.001932546 -0.001711423 0.002943706 0.003295773 -0.000110576 0.004406317 0.002713639 -0.001727180 -0.000818426 0.002510695 -0.002822130 -0.005697876 -0.006470140 -0.002753477 0.006906016 -0.002780740 0.000449495 -0.001466447 0.005207577 -0.000299329 -0.001945791 -0.000729211 0.006267088 -0.001137811 0.004320040 -0.003687779 0.006338918 -0.003834827 -0.000717118 -0.002294767 0.000685567 0.007069245 0.007553542 -0.001922281 -0.000314180 -0.005670073 -0.004051503 -0.005457957 0.001080508 0.009064533 -0.006550240 -0.006294020 -0.004278220 0.007623413 -0.006564636 -0.002888017 -0.000451279 0.034922792 0.006571879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1018.33171514286 -1018.33173804642 -0.000022903560 -1018.33173787055 0.000000175879 -1018.33173813623 -0.000000265680 -1018.33173814363 -0.000000007400 -1018.33173814690 -0.000000003271 -1018.33173814709 -0.000000000195 -1018.33173814707 0.000000000019 -1018.33173815 8 1.013285665322e+03 -6.102362302072e+03 2.207758242741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796390 -18.763431 -18.763372 -18.751490 -13.978155 -10.006499 -9.964166 -9.951137 -9.946670 -9.940465 -9.916462 -9.915779 -9.913599 -9.906983 -9.906661 -9.899393 -9.897597 -9.895741 -9.892814 -9.883324 -9.881246 -9.881222 -0.971497 -0.964439 -0.919506 -0.900983 -0.822327 -0.784891 -0.735462 -0.718428 -0.698508 -0.677981 -0.669812 -0.642319 -0.623389 -0.616041 -0.606980 -0.573375 -0.562989 -0.549373 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27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13229 0.85942 0.93658 0.91407 0.97610 1.23169 1.23061 0.18611 0.41393 0.43620 1.13239 0.85939 0.94749 0.91287 1.24795 1.01380 1.16881 0.48096 0.24161 0.42735 1.13236 0.85938 0.94619 0.91307 1.03816 1.28158 1.11844 0.27385 0.48355 0.39711 1.13236 0.85946 0.94510 0.91939 1.09610 1.30727 1.03171 0.31229 0.51369 0.33325 1.15931 0.83109 0.82235 0.77506 0.91476 1.17375 0.96663 0.11118 0.43855 0.15991 1.17462 0.81374 0.75548 0.53384 0.81178 0.86221 0.75829 0.11829 0.10150 0.09600 1.17426 0.81416 0.72463 0.62820 0.90921 0.87323 0.89369 0.16117 0.13196 0.14399 1.17427 0.81425 0.72098 0.63839 0.85373 0.92586 0.88521 0.05378 0.21043 0.14256 1.17424 0.81418 0.72208 0.64512 0.90009 0.89419 0.88551 0.13934 0.17529 0.16081 1.17433 0.81375 0.74768 0.46715 0.90510 0.83905 0.85429 -0.04559 0.10131 0.07157 1.17434 0.81377 0.75183 0.43007 0.89358 0.84273 0.86749 -0.18653 0.10698 -0.00176 1.17442 0.81384 0.77096 0.33431 0.79031 0.88655 0.86341 -0.05361 0.08108 0.08077 1.17448 0.81408 0.73868 0.45010 0.77564 0.86623 0.87231 0.00501 0.04406 -0.00728 1.17434 0.81404 0.74935 0.54784 0.93913 0.83356 0.85551 0.19505 0.13941 0.13198 1.17448 0.81389 0.74543 0.55952 0.91557 0.91327 0.70736 0.14204 0.11248 0.02849 1.17432 0.81421 0.73191 0.63415 0.93594 0.88316 0.81607 0.21129 0.13469 0.11315 1.17441 0.81410 0.74728 0.62407 0.75114 0.88861 0.94964 0.04224 0.14834 0.18097 1.17431 0.81411 0.74674 0.53798 0.93374 0.85270 0.85504 0.09176 0.20895 0.15860 1.17440 0.81410 0.75115 0.54471 0.90485 0.84399 0.86031 -0.02456 0.18091 0.19174 1.17427 0.81424 0.72614 0.69900 0.91746 0.92228 0.86226 0.23742 0.23070 0.13436 1.17427 0.81426 0.72641 0.68920 0.90175 0.88678 0.91595 0.19718 0.16992 0.22201 1.17428 0.81428 0.72578 0.68633 0.91086 0.87602 0.91088 0.21701 0.15836 0.21374 0.50990 0.26955 0.51158 0.27193 0.51463 0.27987 0.51083 0.24764 0.51014 0.26293 0.51209 0.25840 0.51253 0.20924 0.51355 0.26145 0.51403 0.25675 0.51822 0.24832 0.50670 0.23486 0.50873 0.25321 0.51311 0.25543 0.51670 0.22924 0.51617 0.25738 0.51121 0.28674 0.51039 0.28131 0.50963 0.26032 0.51250 0.26563 0.51012 0.27038 0.51025 0.28252 0.51173 0.27305 0.51016 0.27887 0.51095 0.28362 0.48446 0.16197 0.48428 0.16683 0.48282 0.17014 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 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.316998 -0.432613 -0.443716 -0.450632 -0.352583 -0.025748 -0.454511 -0.419465 -0.510850 0.071352 0.307491 0.257964 0.266673 -0.380206 -0.112534 -0.448882 -0.320788 -0.373932 -0.241591 -0.718149 -0.697748 -0.687536 0.220549 0.216489 0.205501 0.241527 0.226925 0.229513 0.278225 0.225004 0.229218 0.233460 0.258436 0.238067 0.231466 0.254068 0.226452 0.202046 0.208304 0.230047 0.221870 0.219495 0.207228 0.215220 0.210966 0.205428 0.353572 0.348886 0.347040 0.00000 2.64094248e-01 -4.53405369e-01 -6.34688533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6713 -1.1524 -1.6132 2.0931 -127.2646 -126.0879 -141.1738 -2.9592 -7.7605 -7.3887 4.2442 5.4208 -9.6650 -2.9592 -7.7605 -7.3887 -26.1181 62.3128 -30.2845 -28.0164 -5.8588 -40.3730 -7.6338 15.9596 -18.3203 7.5228 -10513.5730 -1423.5667 -1524.3421 410.8602 445.6453 420.2327 61.4074 415.4451 25.8011 -1982.9382 -2301.5134 -465.9602 -21.4726 114.7988 78.3760 0 -1018.3317381 8.865E-9 2.72E-5 3.155434,4.0302549,-7.1856888,-2.2000901,-5.7697065,-5.4933485 C01 [X(C17H27N1O4)] 0.2640942 -0.4534054 -0.6346885 @ 0.000046621 0.000011885 0.000036695 -0.000010815 -0.000014036 0.000018940 -0.000023231 0.000050969 -0.000053902 0.000037103 0.000008805 -0.000017832 -0.000073067 0.000062669 -0.000061267 0.000058875 0.000027519 0.000032443 -0.000039432 -0.000042437 -0.000013456 -0.000015991 0.000002782 0.000043858 0.000044913 -0.000047506 0.000027545 -0.000000556 0.000067864 -0.000057977 0.000040872 -0.000034448 0.000031007 -0.000060935 -0.000021941 -0.000014157 0.000073138 -0.000036036 0.000024636 -0.000020780 0.000004792 -0.000003079 -0.000084738 0.000010959 -0.000032506 -0.000015533 0.000009030 0.000125743 0.000007083 -0.000023589 -0.000022078 -0.000009985 0.000020276 0.000006316 0.000012913 -0.000004487 0.000002480 -0.000004609 0.000018005 -0.000039958 0.000008866 0.000043476 -0.000012694 0.000008275 -0.000004935 0.000000433 0.000017439 0.000020541 -0.000003575 0.000003603 -0.000013694 -0.000001633 0.000004424 -0.000001030 -0.000010438 0.000004228 -0.000007482 -0.000015742 -0.000012596 -0.000000538 -0.000000702 -0.000003348 0.000009187 -0.000012536 0.000004210 -0.000001493 0.000004426 0.000015394 0.000010616 -0.000023931 0.000010367 -0.000020955 -0.000009292 0.000012566 0.000003154 0.000019859 -0.000007779 -0.000031503 -0.000011177 -0.000015846 -0.000007257 0.000009393 0.000011578 0.000002134 0.000014758 0.000001448 -0.000004566 0.000002372 0.000005592 0.000008684 0.000013334 0.000003075 0.000004280 0.000006013 -0.000006354 -0.000002043 0.000003551 0.000000016 -0.000002369 0.000023031 0.000002765 -0.000016979 -0.000014672 0.000007086 -0.000013286 0.000000275 0.000007159 -0.000002406 0.000010994 0.000003770 -0.000002551 -0.000016029 -0.000007039 0.000007512 -0.000007356 -0.000000946 0.000008007 -0.000005241 0.000003536 0.000016315 -0.000021578 -0.000022515 -0.000042528 0.000022113 -0.000020821 -0.000029367 0.000002593 282.1861999999998 AuxInfo=1/0/N:20,21,22,19,8,9,14,18,7,16,17,15,10,11,12,13,6,5,4,2,3,1/E:(1,2,3)(20,21)/CRV:4.3,7.3,8.3,13.3,14.3,15.3/rA:49OOOONCCCCC3C3C3CC3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s7;s8;s9;s6s10;s1s10;s5;s11;s4;s5s15;s1s15;s12;s14s18;s13;s13;s13;s7;s7;s8;s8;s9;s9;s14;s16;s16;s15;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000191784 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H27NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:20,21,22,19,8,9,14,18,7,16,17,15,10,11,12,13,6,5,4,2,3,1/E:(1,2,3)(20,21)/CRV:4.3,7.3,8.3,13.3,14.3,15.3/rA:49OOOONCCCCC3C3C3CC3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s7;s8;s9;s6s10;s1s10;s5;s11;s4;s5s15;s1s15;s12;s14s18;s13;s13;s13;s7;s7;s8;s8;s9;s9;s14;s16;s16;s15;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15009.inp" -scrdir="/scratch/" chk=000191784-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 000191784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000227 0.000061 0.080083 0.024748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.797083e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1862.9866168165 274 636 274 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:20,21,22,19,8,9,14,18,7,16,17,15,10,11,12,13,6,5,4,2,3,1/E:(1,2,3)(20,21)/CRV:4.3,7.3,8.3,13.3,14.3,15.3/rA:49OOOONCCCCC3C3C3CC3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s7;s8;s9;s6s10;s1s10;s5;s11;s4;s5s15;s1s15;s12;s14s18;s13;s13;s13;s7;s7;s8;s8;s9;s9;s14;s16;s16;s15;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.636327 0.000000 5.992751 2.392178 0.000000 2.802696 7.718983 8.551162 0.000000 3.676917 9.058904 8.863643 3.797199 0.000000 4.942894 1.480002 1.464890 7.318881 8.078084 0.000000 5.079862 2.388927 2.485262 7.195742 7.928335 1.534041 0.000000 4.282457 2.969217 3.827138 5.973488 7.209072 2.522288 1.540938 0.000000 2.771632 3.729625 4.278059 4.669087 5.722528 3.007022 2.541012 1.544289 0.000000 2.391231 3.378189 3.661668 4.897064 5.690419 2.552094 2.902565 2.563977 1.523023 0.000000 3.688804 2.473388 2.404901 6.250925 6.886295 1.526887 2.563221 2.933025 2.580258 1.417666 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3.491685 5.382958 10.409094 4.675619 8.321661 8.309673 7.597664 6.223549 5.918707 11.021065 11.293834 10.700553 1.793934 0.000000 4.874432 3.910273 4.655260 6.231608 7.419948 3.485921 2.185499 1.105626 2.180965 3.495992 3.983252 4.708746 8.765973 5.402420 6.640929 6.501055 6.322868 5.959089 6.237736 9.638601 9.567118 8.872990 2.559209 2.518254 0.000000 4.620346 2.594651 4.136277 6.081623 7.828946 2.734939 2.159514 1.105243 2.185617 2.950093 3.200227 4.180961 9.259832 4.515510 6.592491 6.861709 6.035505 5.255598 5.384097 10.124116 9.870276 9.623375 3.089159 2.510437 1.784543 0.000000 2.897134 4.586842 4.665071 4.768550 5.150373 3.613902 2.930463 2.185826 1.110561 2.147586 3.188357 2.910364 6.550208 4.408920 4.722282 4.449245 4.295706 4.216789 4.816333 7.301374 7.441800 6.839988 2.749642 3.901374 2.426757 3.087408 0.000000 2.493384 4.369455 5.270923 3.784266 5.476234 3.919278 3.492848 2.189262 1.105895 2.159511 3.386709 2.724018 6.878191 4.571064 4.203124 4.423914 3.865936 4.100880 4.848986 7.845827 7.432161 7.279367 3.841823 4.348331 2.595319 2.454026 1.762500 0.000000 5.310802 3.260436 2.436716 7.943996 8.270159 2.718988 4.176704 4.956230 4.749112 3.447447 2.171748 3.905669 9.702567 1.093733 7.603477 8.080438 6.212516 3.442581 2.180618 9.868470 10.379927 10.632155 4.409639 4.814861 6.000984 5.078667 5.269100 5.511071 0.000000 2.596222 7.587898 7.714141 2.751328 2.131721 6.716634 6.328849 5.385210 3.981918 4.386868 5.737357 3.825615 3.369116 6.470103 2.167157 1.107689 2.785873 4.853965 6.097369 4.503569 4.114349 3.700790 6.102373 7.316530 5.473013 5.980447 3.428196 3.593349 7.518393 0.000000 3.890579 9.153494 9.440178 2.622469 2.159600 8.391917 8.012462 6.943051 5.581257 5.987838 7.366146 5.257037 2.673053 8.018696 2.156365 1.107658 3.489901 6.132419 7.481830 4.162694 2.920590 2.838137 7.842049 8.970164 6.957019 7.416845 5.126380 4.982925 9.092539 1.777422 0.000000 3.358660 8.883999 9.325024 2.057839 2.754504 8.295337 8.361693 7.374395 5.898020 5.745941 7.000981 4.588374 3.428363 7.287035 1.103563 2.181626 2.151134 5.004859 6.415064 4.520811 2.931452 4.494289 8.377387 9.387178 7.734207 7.622468 5.815204 5.266120 8.360123 3.080339 2.512575 0.000000 3.725167 8.735406 8.306471 4.447589 1.026452 7.635312 7.449421 6.884883 5.446179 5.401222 6.506133 4.598700 2.094501 6.889588 3.212236 2.098567 3.412757 5.130924 6.284819 2.558538 3.383264 2.847689 6.984169 8.499514 7.085432 7.614657 4.744883 5.391678 7.852102 2.257883 2.863611 3.641918 0.000000 2.136816 7.390136 7.356320 3.425120 2.659095 6.580339 6.895204 6.309650 4.785218 4.135218 5.153708 2.809151 3.913044 5.194001 2.171369 2.754427 1.106785 2.882353 4.229991 4.367300 4.231402 5.181164 6.786253 7.990091 6.892519 6.711226 4.667762 4.610038 6.215616 3.059922 3.783000 2.537475 2.882433 0.000000 2.120901 6.960769 7.479758 2.745188 4.030668 6.502266 6.934551 6.154891 4.741919 4.078789 5.098493 2.763335 5.202037 5.149536 2.185820 3.526808 1.107091 2.846121 4.195128 5.913473 5.105408 6.388912 7.114193 7.960206 6.822399 6.254721 5.010419 4.296217 6.186858 3.814745 4.325513 2.465671 4.464248 1.822198 0.000000 2.758039 6.087677 6.050746 4.858288 4.957398 5.450607 6.260866 6.008516 4.733137 3.471004 3.925186 2.186890 6.231520 3.434538 4.089084 4.930242 2.564299 1.093320 2.175098 6.459235 6.520500 7.494913 6.337965 7.299667 6.886931 6.217765 5.004484 4.818568 4.343911 4.928518 5.961154 4.487895 4.946560 2.360806 2.348378 0.000000 4.647104 5.254113 4.799127 7.093038 7.154185 4.711665 5.971010 6.278243 5.467680 3.945636 3.442319 3.429107 8.458776 2.174028 6.480647 7.182710 4.953320 2.172980 1.095327 8.483697 8.913894 9.655884 6.100264 6.841141 7.313756 6.414218 5.885130 5.923589 2.518551 6.953027 8.245385 6.970345 6.906593 4.741921 4.722191 2.496783 0.000000 5.979341 10.869388 10.140072 6.492300 2.700336 9.676467 9.544478 9.138475 7.739533 7.579986 8.531592 6.715201 2.203459 8.708152 5.163298 4.126549 5.400479 6.944086 7.976314 1.107805 3.503641 2.795749 8.946012 10.582989 9.315123 9.922474 6.975097 7.757528 9.570739 4.534286 4.543452 5.183716 2.376418 4.612655 6.305951 6.560924 8.377277 0.000000 6.975326 12.235054 11.692096 6.871155 3.418019 11.135211 11.032141 10.481507 9.025905 8.877161 9.913074 7.870522 2.197731 10.048220 5.593394 4.727282 6.103000 8.042567 9.179763 1.104740 2.789195 2.772713 10.517476 12.084593 10.649303 11.178004 8.342847 8.872978 10.954801 5.439949 4.856851 5.273588 3.603215 5.395687 6.861627 7.485832 9.516007 1.786777 0.000000 5.717433 10.911918 10.372024 6.038587 2.677102 9.849371 9.942480 9.470251 7.970103 7.581858 8.530564 6.460372 2.191693 8.514514 4.613565 4.078458 4.755301 6.442672 7.547128 1.104228 2.762522 3.504391 9.498080 11.029995 9.801996 10.108398 7.413977 7.872590 9.404316 4.785986 4.574798 4.324497 2.846135 3.893132 5.434687 5.809228 7.808311 1.791803 1.796003 0.000000 5.414516 11.000763 11.224292 3.892658 2.793835 10.254279 10.081780 9.081193 7.634518 7.740185 9.045242 6.709510 2.211091 9.422744 3.148513 2.805571 4.407213 7.203723 8.595022 3.507069 1.105387 2.807160 9.907816 11.091895 9.208613 9.492636 7.249528 7.040570 10.487307 3.863240 2.348733 2.547890 3.774844 4.409312 4.957414 6.685831 9.138186 4.376953 3.809181 3.786795 0.000000 5.363133 10.970491 10.984169 4.545210 2.719446 10.165784 10.228978 9.421619 7.894324 7.657745 8.814935 6.439175 2.192142 8.927966 3.383834 3.350081 4.099930 6.588655 7.914571 2.764863 1.104706 3.509418 10.020795 11.299892 9.727602 9.848991 7.549290 7.454619 9.938467 4.416890 3.474906 2.605325 3.606767 3.736091 4.534301 5.874337 8.272564 3.783223 3.135501 2.539248 1.792827 0.000000 6.684221 12.291192 12.249036 5.583734 3.449097 11.423181 11.299072 10.441472 8.961708 8.945085 10.164306 7.853354 2.190818 10.406570 4.614285 4.105820 5.597785 8.160514 9.487692 2.772706 1.105147 2.777760 11.003019 12.339815 10.585274 10.944837 8.469086 8.502371 11.423929 5.115537 3.822618 3.960473 4.237307 5.278468 6.159414 7.534443 9.904168 3.797352 2.576729 3.114209 1.783577 1.793949 0.000000 5.801448 10.926555 10.899853 4.826129 2.811452 9.998249 9.485505 8.549535 7.260423 7.725169 9.036896 7.057286 2.215121 9.673081 4.202468 2.881082 5.378918 7.852841 9.142608 3.510378 2.826369 1.105791 9.108171 10.417567 8.413374 9.182073 6.560652 6.830590 10.701135 3.361515 2.217765 4.286402 3.250912 5.325824 6.284196 7.635969 9.849125 3.801673 3.807361 4.370072 2.640651 3.839500 3.175497 0.000000 7.025970 12.270019 12.015341 6.253940 3.495997 11.248520 10.830538 10.032070 8.690934 8.975287 10.205178 8.185703 2.214617 10.678998 5.381259 4.172958 6.398256 8.768492 10.023049 2.818003 2.777330 1.106186 10.358546 11.798762 9.953836 10.716724 7.943825 8.362387 11.669350 4.783117 3.742157 5.222653 3.839372 6.081083 7.265513 8.409287 10.597608 3.194397 2.600403 3.824932 3.125403 3.796543 2.554233 1.785349 0.000000 6.088901 10.954995 10.537031 5.909088 2.814447 9.843355 9.347916 8.668177 7.394935 7.737488 8.905928 7.124586 2.206605 9.460099 4.992736 3.529954 5.781214 7.808257 8.963845 2.759662 3.510183 1.106565 8.785571 10.293409 8.560255 9.456197 6.532773 7.227343 10.408468 3.771229 3.387353 5.188951 2.714463 5.431337 6.796596 7.630692 9.613464 2.559911 3.082096 3.785025 3.837210 4.364990 3.781776 1.790579 1.790593 0.000000 5.714366 0.992502 2.667937 7.834473 9.219619 2.021981 3.252985 3.757806 4.242945 3.571077 2.536671 4.552199 10.714362 2.862382 8.008473 8.588883 6.887954 4.746343 4.022287 11.242393 11.277287 11.453465 4.117541 3.480276 4.768426 3.330298 5.143024 4.805907 2.777365 7.894465 9.413264 8.877678 8.940131 7.313479 6.775751 5.747278 4.676488 11.028773 12.344704 10.924432 11.113630 10.956530 12.375862 11.253452 12.542003 11.295804 0.000000 6.818509 2.522764 0.992278 9.281247 9.700147 1.997319 2.639909 4.092304 4.841313 4.448417 3.263338 5.661806 11.149631 3.718512 9.199507 9.318273 8.123868 5.948665 5.111369 11.468955 12.058820 11.691685 2.866599 2.527505 4.789008 4.329052 5.232524 5.820865 3.292042 8.445237 10.177067 10.171531 9.130185 8.280818 8.361155 7.014903 5.734404 10.979026 12.554779 11.282739 12.045532 11.880729 13.105940 11.616468 12.777802 11.260044 2.944770 0.000000 2.308388 6.816131 7.720843 0.993045 4.134605 6.442276 6.263094 5.002442 3.750807 4.105475 5.470954 3.534592 5.281722 6.208408 2.001180 2.783789 2.534994 4.583267 5.835980 6.517409 5.325704 5.829271 6.500294 7.157983 5.267732 5.095454 3.940191 2.815597 7.281501 2.646283 3.070711 2.861773 4.588771 3.555335 2.865354 4.681361 6.708634 6.814243 7.413601 6.522058 4.714867 5.321796 6.368416 5.264829 6.783362 6.195820 6.990622 8.409227 0.000000 C17H27NO4 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 0 282.1861999999998 AuxInfo=1/0/N:20,21,22,19,8,9,14,18,7,16,17,15,10,11,12,13,6,5,4,2,3,1/E:(1,2,3)(20,21)/CRV:4.3,7.3,8.3,13.3,14.3,15.3/rA:49OOOONCCCCC3C3C3CC3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s7;s8;s9;s6s10;s1s10;s5;s11;s4;s5s15;s1s15;s12;s14s18;s13;s13;s13;s7;s7;s8;s8;s9;s9;s14;s16;s16;s15;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5585478 0.1079442 0.1051271 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= 87279 LenC2= 14399 LenP2D= 44332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.99D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 261 262 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1017.84398036289 -1017.96203662564 -0.118056262744 -1018.30207432818 -0.340037702538 -1018.31685508002 -0.014780751845 -1018.32943727454 -0.012582194521 -1018.33167617594 -0.002238901394 -1018.33173609970 -0.000059923765 -1018.33174446855 -0.000008368848 -1018.33171889230 0.000025576244 -1018.33172357858 -0.000004686271 -1018.33172275381 0.000000824767 -1018.33172383363 -0.000001079817 -1018.33172384794 -0.000000014311 -1018.33172384835 -0.000000000412 -1018.33172384849 -0.000000000141 -1018.33172384848 0.000000000014 -1018.33172385 16 1.013285632479e+03 -6.102361928236e+03 2.207757955092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247624 IEndB= 247624 NGot= 402653184 MDV= 402497551 LenX= 402497551 LenY= 402422034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652416 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= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.10D+02 9.34D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 8.01D+01 1.96D+00. 147 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 2.81D-01 5.38D-02. 147 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 7.95D-05 4.61D-04. 77 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.13D-08 9.43D-06. 4 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.33D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.63D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 671 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.667 1.043 203.213 13.816 1.915 157.407 387.705 -3.718 368.093 35.449 -3.253 261.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7331.300S 2017-10-19T20:54:23.000+02:00 -18.79643 -18.76342 -18.76337 -18.75149 -13.97815 -10.00650 -9.96418 -9.95114 -9.94667 -9.94046 -9.91647 -9.91577 -9.91360 -9.90699 -9.90667 -9.89939 -9.89760 -9.89573 -9.89281 -9.88332 -9.88124 -9.88122 -0.97151 -0.96444 -0.91951 -0.90098 -0.82233 -0.78489 -0.73546 -0.71843 -0.69851 -0.67798 -0.66981 -0.64232 -0.62339 -0.61604 -0.60698 -0.57338 -0.56299 -0.54937 -0.52187 -0.50079 -0.49329 -0.48349 -0.47889 -0.44650 -0.44043 -0.43499 -0.42646 -0.42140 -0.41303 -0.40541 -0.39628 -0.39186 -0.38596 -0.38118 -0.37179 -0.36539 -0.36122 -0.35434 -0.34654 -0.34016 -0.33747 -0.33420 -0.33344 -0.32988 -0.32347 -0.31878 -0.31414 -0.29981 -0.29578 -0.29223 -0.29089 -0.28676 -0.28503 -0.27748 -0.26916 -0.26617 -0.24939 -0.22629 -0.21946 -0.21476 -0.19466 -0.16750 -0.04130 -0.02967 0.02690 0.04888 0.05420 0.06450 0.07924 0.08686 0.09106 0.09654 0.09808 0.10075 0.10689 0.11125 0.11916 0.12085 0.12447 0.12769 0.13534 0.13674 0.13914 0.14103 0.14980 0.15458 0.15669 0.16139 0.16542 0.16731 0.16983 0.17295 0.17648 0.18070 0.18479 0.18795 0.19320 0.19909 0.20112 0.20468 0.21057 0.21476 0.21667 0.22588 0.23194 0.23247 0.23911 0.24637 0.25181 0.25471 0.26943 0.27831 0.28193 0.28267 0.29149 0.29580 0.29857 0.30666 0.31598 0.31988 0.32559 0.33194 0.33751 0.34342 0.34994 0.35226 0.35641 0.36704 0.37140 0.37594 0.37797 0.38270 0.38809 0.38867 0.39487 0.39667 0.40161 0.40856 0.41460 0.42785 0.43129 0.43272 0.44167 0.44667 0.44915 0.45969 0.47030 0.47916 0.49247 0.50004 0.50495 0.51426 0.52373 0.53227 0.54464 0.54722 0.56577 0.58504 0.60367 0.62106 0.62823 0.63169 0.64378 0.65176 0.67245 0.69314 0.70855 0.72727 0.73852 0.75002 0.75889 0.78170 0.80004 0.80948 0.81884 0.82769 0.83534 0.84655 0.88216 0.89089 0.89708 0.91150 0.92159 0.93069 0.94614 0.95098 0.95679 0.96226 0.96723 0.97691 0.98805 1.00397 1.01631 1.03125 1.05337 1.05996 1.07328 1.07686 1.08989 1.10163 1.11180 1.11734 1.13306 1.13453 1.14633 1.15312 1.15917 1.16818 1.17682 1.18118 1.19959 1.20240 1.23890 1.25033 1.25745 1.28232 1.29000 1.31273 1.31862 1.32845 1.37168 1.38161 1.41927 1.44292 1.48186 1.50506 1.70553 1.73332 1.78851 1.81886 22.30888 22.47954 22.50958 22.53043 22.56913 22.59877 22.60253 22.62913 22.63577 22.64284 22.64740 22.66252 22.67400 22.68530 22.70528 22.74569 22.81213 31.51964 41.52186 41.53095 41.55190 41.56948 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 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.316901 -0.432663 -0.443782 -0.450654 -0.352653 -0.025504 -0.454355 -0.419474 -0.511079 0.071658 0.307166 0.257602 0.266695 -0.380158 -0.112358 -0.448968 -0.320840 -0.373647 -0.241615 -0.718037 -0.697835 -0.687512 0.220497 0.216453 0.205485 0.241520 0.226943 0.229558 0.278191 0.225068 0.229199 0.233448 0.258449 0.238082 0.231471 0.254019 0.226480 0.202027 0.208298 0.230036 0.221879 0.219519 0.207230 0.215203 0.210959 0.205436 0.353550 0.348896 0.347021 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 O O O O N C C C C C C C C C C C C C C C C C -0.316901 -0.079113 -0.094886 -0.103633 -0.094204 -0.025504 -0.017405 0.027530 -0.054578 0.071658 0.307166 0.257602 0.266695 -0.101967 0.121090 0.005298 0.148712 -0.119628 -0.015135 -0.077676 -0.049207 -0.055914 0.00000 3.49397456e-01 2.04690611e-01 -7.16640384e-01 2.56667498e+02 1.04348491e+00 2.03212777e+02 1.38160048e+01 1.91452711e+00 1.57406964e+02 -9.2431 -0.0006 0.0006 0.0007 4.0677 5.2204 16.4209 18.7462 30.0783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2963 18.6711 29.8490 48.5464 68.5667 77.7163 82.7354 98.7544 136.8126 165.1311 180.1042 186.5033 230.1013 238.9570 245.3568 255.9754 260.9824 269.6629 273.0064 291.4139 303.7567 317.3643 328.7296 334.5606 351.6369 379.7565 402.1938 406.4929 414.8809 421.1695 423.2772 448.2094 477.4064 481.8203 510.1503 516.2172 528.9508 550.5101 586.1732 609.3564 611.8753 623.4561 679.0894 721.7554 722.8455 782.0521 794.6202 810.8101 835.9328 845.5304 863.1494 871.8682 888.0391 897.9559 903.4425 915.2924 920.9970 926.8418 940.1467 958.8910 972.7962 991.0838 1015.6387 1023.4187 1031.5210 1043.5591 1077.5254 1084.4655 1088.6397 1092.1306 1099.5363 1129.5150 1159.3582 1174.4728 1180.6461 1183.2858 1195.1187 1209.9307 1215.9924 1225.2698 1233.7050 1240.7529 1244.8169 1252.5534 1269.0885 1279.7383 1320.6950 1330.1370 1345.5822 1349.2167 1358.2820 1361.0654 1372.2383 1372.8226 1377.0424 1383.8807 1390.2845 1396.9584 1443.8100 1445.2288 1449.9471 1453.8478 1457.0410 1458.0157 1461.9622 1464.9060 1465.7351 1469.0292 1475.8208 1481.8006 1488.4511 1494.7486 1594.0690 1605.4201 2961.0820 2967.5624 2971.8667 2976.0056 2981.1971 2981.8190 2996.2557 3005.3326 3028.7119 3033.6060 3054.0970 3055.8654 3061.6165 3064.4157 3067.2649 3069.6464 3071.2054 3077.7841 3083.9013 3092.3004 3137.3104 3163.2967 3173.6230 3470.0433 3533.4603 3544.2459 3550.0876 4.4516 4.4851 3.0349 4.9333 3.6336 4.1484 4.2566 3.3984 4.5208 4.4325 3.8730 1.0395 2.2646 2.3319 1.7595 2.9613 1.7653 1.2781 2.2133 3.6609 2.9545 2.2873 1.4960 2.2845 2.2990 2.3781 2.2987 1.5126 1.5819 2.1704 1.9998 2.1008 3.7079 2.8723 3.2896 2.5667 3.7767 3.7540 3.8846 2.3515 2.7244 4.5644 4.6523 2.5364 3.0506 2.7716 2.0755 4.1317 3.4366 2.4725 1.9177 2.5168 1.5363 1.7555 1.8996 2.4276 1.7152 2.3258 1.2136 3.6980 1.3177 1.9028 1.4257 1.4748 2.2694 3.0224 2.1477 2.1380 2.0183 2.5289 1.6723 2.4978 1.2245 1.8061 1.2440 1.2449 1.6665 2.5099 1.9176 1.5940 2.1204 2.8715 1.4442 1.2858 1.4199 1.8187 1.3281 1.5751 1.5693 1.3074 1.4503 1.3652 1.2255 1.2275 1.3965 2.1166 4.2941 1.2163 1.2837 1.2055 1.5219 1.0874 1.1668 1.0621 1.0702 1.3153 1.1085 1.1587 2.0066 1.0645 1.1097 1.0601 6.9994 7.2446 1.0667 1.0359 1.0368 1.0565 1.0367 1.0545 1.0594 1.0633 1.0905 1.1010 1.1078 1.1025 1.0986 1.0904 1.0980 1.0986 1.1033 1.0986 1.1003 1.0996 1.0869 1.0913 1.0977 1.0754 1.0652 1.0657 1.0650 0.0007 0.0009 0.0016 0.0069 0.0101 0.0148 0.0172 0.0195 0.0499 0.0712 0.0740 0.0213 0.0706 0.0785 0.0624 0.1143 0.0708 0.0548 0.0972 0.1832 0.1606 0.1357 0.0953 0.1507 0.1675 0.2021 0.2191 0.1473 0.1604 0.2268 0.2111 0.2486 0.4979 0.3929 0.5044 0.4030 0.6226 0.6703 0.7864 0.5144 0.6010 1.0453 1.2641 0.7785 0.9391 0.9987 0.7721 1.6004 1.4149 1.0415 0.8418 1.1272 0.7138 0.8340 0.9135 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