Gaussian 09 GINC-KIMIK2028 CBGUSER 000108253 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 387.66609999999974 0 1 AuxInfo=1/0/N:18,19,20,27,28,11,13,25,26,10,14,22,23,24,12,16,21,17,15,1,9,8,3,4,7,5,6,2/E:(1,2,3)/CRV:4.3,5.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,24.1,25.1,26.1/rA:55ClOOO1O1OO1NNCCCCCCC3C3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8s10;s11;s9s13;s2;s3s4s12;s2s5s8;s15;s15;s15;s6s7s9;s6;s22;s1s23;s23;s24;s25;s26s27;s10;s10;s11;s11;s12;s13;s13;s14;s14;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s9;s3;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1334.inp" -scrdir="/scratch/" chk=000108253.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000108253 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 35 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 18 18 18 19 19 19 20 20 20 22 22 22 23 23 24 25 25 26 26 27 27 28 24 15 17 16 49 16 17 21 22 21 12 17 38 14 21 48 11 12 29 30 13 31 32 16 33 14 34 35 36 37 18 19 20 39 40 41 42 43 44 45 46 47 23 50 51 24 25 26 27 52 28 53 28 54 55 1.7261 1.432 1.3666 1.3593 0.981 1.2242 1.2266 1.3666 1.4321 1.2266 1.4404 1.3816 1.0158 1.4372 1.3832 1.0156 1.5337 1.5295 1.0978 1.0983 1.5322 1.0964 1.097 1.5164 1.0953 1.5263 1.0963 1.0954 1.0955 1.0951 1.5281 1.5272 1.528 1.0966 1.0927 1.0961 1.0948 1.0961 1.0961 1.0966 1.0962 1.0929 1.5005 1.0978 1.0956 1.3949 1.3949 1.3948 1.3949 1.087 1.3949 1.0871 1.3948 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 15 16 21 12 12 17 14 14 21 11 11 11 12 12 29 10 10 10 13 13 31 8 8 8 10 10 16 11 11 11 14 14 34 9 9 9 13 13 36 2 2 2 18 18 19 3 3 4 2 2 5 15 15 15 39 39 40 15 15 15 42 42 43 15 15 15 45 45 46 6 6 7 6 6 6 23 23 50 22 22 24 1 1 23 23 23 27 24 24 28 25 25 28 26 26 27 2 3 6 8 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 49 22 17 38 38 21 48 48 12 29 30 29 30 30 13 31 32 31 32 32 10 16 33 16 33 33 14 34 35 34 35 35 13 36 37 36 37 37 18 19 20 19 20 20 4 12 12 5 8 8 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 7 9 9 23 50 51 50 51 51 24 25 25 23 26 26 27 52 52 28 53 53 28 54 54 27 55 55 115.8412 111.8576 115.8493 123.8646 118.4808 117.581 123.9732 118.1988 117.8277 114.6773 108.6926 108.2852 109.1365 109.7688 105.9125 113.3063 108.9335 108.4315 110.0944 109.2902 106.55 112.4835 106.4642 108.3042 110.1563 111.7699 107.3961 112.3715 109.5 110.1482 109.0341 108.3216 107.3263 112.5738 108.9288 107.381 109.5092 110.4403 107.8738 108.5674 107.5346 108.5574 110.588 110.8849 110.6021 122.8138 111.8915 125.2508 124.5947 109.8251 125.5802 110.4485 114.6081 110.8789 105.6717 107.82 107.0641 111.8942 110.7371 110.7433 108.4492 108.4306 106.391 110.3782 110.9919 114.6284 107.7933 105.5168 107.172 124.5827 109.936 125.4813 109.0515 108.9394 110.4857 109.6011 112.1795 106.5128 121.6576 118.3506 119.9918 121.3039 118.6934 120.0027 120.0037 120.8545 119.1415 120.0033 120.9154 119.0813 120.0012 120.0026 119.9962 119.9973 120.0107 119.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 15 15 49 49 22 22 21 21 21 17 17 17 38 38 38 12 12 38 38 21 21 21 48 48 48 14 14 48 48 12 12 12 29 29 29 30 30 30 11 11 11 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 8 8 10 10 33 33 11 11 11 34 34 34 35 35 35 2 2 2 19 19 19 20 20 20 2 2 2 18 18 18 20 20 20 2 2 2 18 18 18 19 19 19 6 6 50 50 51 51 22 22 25 25 22 22 24 24 1 1 23 23 23 23 52 52 24 24 53 53 25 25 54 54 2 2 2 2 2 3 3 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 15 15 15 17 17 16 16 21 21 22 22 22 12 12 12 12 12 12 17 17 17 17 14 14 14 14 14 14 21 21 21 21 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 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 18 19 20 5 8 4 12 7 9 23 50 51 10 16 33 10 16 33 2 5 2 5 13 36 37 13 36 37 6 7 6 7 13 31 32 13 31 32 13 31 32 8 16 33 8 16 33 8 16 33 14 34 35 14 34 35 14 34 35 3 4 3 4 3 4 9 36 37 9 36 37 9 36 37 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 24 25 24 25 24 25 1 26 1 26 27 52 27 52 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26 55 -60.6293 179.6902 59.9984 0.0023 -179.9946 0.8478 178.5526 -0.0065 -179.9989 -179.9957 60.4187 -56.2598 153.2008 -86.0562 29.1664 -29.9986 90.7444 -154.0331 -179.9962 0.0069 3.1765 -176.8203 -90.0025 31.6598 148.2328 89.8022 -148.5355 -31.9624 179.999 0.0066 0.1935 -179.7988 -57.7668 65.1395 -179.2819 64.6662 -172.4275 -56.8488 179.2881 -57.8056 57.773 -62.907 178.4951 59.1854 174.9005 56.3026 -63.0071 59.2364 -59.3614 -178.6711 -178.0141 -56.6895 61.115 59.7233 -178.9521 -61.1476 -56.982 64.3426 -177.8529 146.5682 -35.7939 -91.2056 86.4322 30.7334 -151.6288 -61.0117 177.6563 59.0008 177.3975 56.0655 -62.59 60.9038 -60.4283 -179.0838 -164.4692 76.3306 -45.011 -46.7146 -165.9148 72.7435 76.3541 -42.8462 -164.1878 179.8665 -59.0127 58.7651 61.4807 -177.3985 -59.6207 -61.7519 59.3689 177.1467 163.9281 44.4763 -77.1096 -76.8891 163.6592 42.0732 46.1714 -73.2803 165.1337 90.0131 -90.0015 -150.8122 29.1732 -32.7131 147.2723 -0.0064 179.9754 -179.9915 -0.0097 -179.9858 0.1856 -0.0002 -179.8287 179.9998 -0.0125 0.0175 -179.9947 0.0023 -179.9511 179.8338 -0.1196 -0.0154 179.9807 179.9966 -0.0073 0.0055 -179.9906 179.9589 -0.0371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 128939 LenC2= 20705 LenP2D= 61119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.32D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00262 0.00268 0.00319 0.00390 0.00402 0.00420 0.00447 0.00545 0.00739 0.00773 0.01225 0.01371 0.01569 0.01573 0.01769 0.01960 0.02131 0.02151 0.02157 0.02157 0.02157 0.02157 0.02158 0.02163 0.02212 0.02247 0.02377 0.03151 0.03499 0.03658 0.03956 0.04074 0.04228 0.04460 0.04789 0.04823 0.04939 0.05118 0.05509 0.05554 0.05621 0.05635 0.05703 0.05759 0.05770 0.06048 0.06378 0.06603 0.06657 0.07051 0.07108 0.07902 0.08384 0.08481 0.08619 0.09336 0.09751 0.11458 0.12231 0.12317 0.12655 0.12992 0.13882 0.14575 0.15337 0.15812 0.15943 0.15993 0.15994 0.16000 0.16001 0.16003 0.16006 0.16010 0.16021 0.16039 0.16072 0.16090 0.16308 0.16993 0.17793 0.18366 0.19139 0.20008 0.21361 0.21969 0.22050 0.22296 0.22324 0.22661 0.23643 0.24016 0.24679 0.24804 0.24952 0.24996 0.25014 0.25197 0.25394 0.25671 0.27601 0.28435 0.28831 0.29138 0.29344 0.29742 0.29942 0.30061 0.30854 0.31279 0.32483 0.33548 0.33897 0.33941 0.33981 0.34042 0.34056 0.34095 0.34098 0.34114 0.34125 0.34139 0.34159 0.34186 0.34210 0.34227 0.34255 0.34266 0.34311 0.34540 0.34917 0.35106 0.35144 0.35250 0.35263 0.35761 0.39034 0.39987 0.40575 0.42255 0.42552 0.44621 0.45027 0.45067 0.46297 0.46454 0.46479 0.47801 0.48785 0.48923 0.51061 0.51406 0.51792 0.55568 0.60297 0.85694 0.92563 0.92942 RFO step: Lambda=-5.84902402D-08. 1 2 3 0.00207123 0.00000106 0.00000000 0.00000030 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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-0.00027 -0.00034 -0.00027 -0.00030 -0.00037 -0.00031 0.00015 0.00014 0.00015 0.00011 0.00010 0.00011 0.00004 0.00003 0.00004 0.00009 0.00011 0.00013 0.00010 0.00012 0.00013 0.00016 0.00018 0.00019 0.00027 0.00022 0.00016 0.00036 0.00031 0.00024 0.00026 0.00021 0.00014 0.00018 0.00017 0.00034 0.00033 0.00021 0.00020 -0.00007 -0.00008 -0.00006 -0.00007 0.00000 -0.00003 -0.00001 -0.00004 0.00007 0.00007 0.00008 0.00008 0.00007 0.00003 0.00010 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00007 -0.00002 -0.00003 3.45249 2.88428 2.63822 2.63844 1.88160 2.36315 2.38612 2.68382 2.81335 2.37589 2.76156 2.61717 1.93208 2.77905 2.59473 1.92794 2.91887 2.95874 2.09111 2.09477 2.92356 2.09470 2.09777 2.88720 2.08689 2.92324 2.09659 2.08926 2.08493 2.09671 2.91331 2.90672 2.91357 2.09090 2.08077 2.08673 2.08772 2.08536 2.08552 2.08906 2.08715 2.08156 2.85194 2.08739 2.08727 2.67618 2.68129 2.65964 2.66793 2.07227 2.67204 2.06702 2.67052 2.06907 2.06956 2.09737 1.91400 2.00839 2.11743 2.07649 2.06644 2.13800 2.09932 2.04478 1.98046 1.92294 1.90928 1.88134 1.89346 1.87306 1.99818 1.89394 1.88087 1.91860 1.90390 1.86335 1.97915 1.90268 1.87410 1.90299 1.90247 1.90108 1.97002 1.90691 1.92506 1.88185 1.89734 1.88011 1.97333 1.85822 1.90711 1.92574 1.91648 1.87998 1.91404 1.77467 1.90333 1.94874 1.96423 1.94895 2.14193 1.94043 2.20011 2.21003 1.89956 2.17354 1.90109 1.93812 1.93684 1.89901 1.89014 1.89767 1.91794 1.93091 1.93012 1.89552 1.89568 1.89284 1.91061 1.92809 1.93629 1.88817 1.89612 1.90363 2.16956 1.89567 2.21795 1.88700 1.88138 1.88609 1.93315 1.97084 1.90269 2.14205 2.09852 2.04261 2.08862 2.05494 2.13962 2.12259 2.06623 2.09436 2.07752 2.09582 2.10984 2.08993 2.09568 2.09757 2.09409 2.08564 2.10345 -1.08249 3.13602 1.07563 0.05247 -3.10024 0.00358 3.10668 -0.04650 3.09716 -2.58001 1.61257 -0.44146 1.94813 -2.21159 -0.15457 -1.42513 0.69834 2.75536 3.07759 -0.07484 0.16636 -2.98607 -2.01077 0.10658 2.13239 1.07914 -3.08668 -1.06088 3.07149 -0.06796 -0.01995 3.12378 -1.14379 1.00637 3.01797 0.96741 3.11757 -1.15401 3.02250 -1.11053 0.90107 -1.00260 -3.12589 1.08397 -3.13704 1.02286 -1.05047 1.12315 -1.00014 -3.07347 -3.01388 -0.92034 1.14317 1.13248 -3.05716 -0.99366 -0.90513 1.18841 -3.03127 2.88123 -0.30042 -1.23290 1.86863 0.84129 -2.34036 -1.11576 3.08867 1.01904 3.05954 0.98077 -1.08885 1.02593 -1.05283 -3.12245 -3.03631 1.15587 -0.95704 -1.08304 3.10915 0.99624 1.12491 -0.96609 -3.07900 -3.13592 -1.04293 1.05460 1.10764 -3.08256 -0.98502 -1.10861 0.98437 3.08190 3.03323 0.95573 -1.15756 -1.12191 3.08378 0.97048 1.08592 -0.99157 -3.10487 1.32843 -1.81570 -2.89703 0.24202 -0.75742 2.38163 0.00423 3.14117 -3.13490 0.00204 -3.13856 0.00657 0.00064 -3.13741 3.13454 -0.00307 -0.00249 -3.14009 -0.00280 3.14028 3.13520 -0.00491 0.00024 -3.13933 3.13781 -0.00176 0.00233 -3.14131 -3.14075 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.007585 0.002071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.045059e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 18 18 18 19 19 19 20 20 20 22 22 22 23 23 24 25 25 26 26 27 27 28 24 15 17 16 49 16 17 21 22 21 12 17 38 14 21 48 11 12 29 30 13 31 32 16 33 14 34 35 36 37 18 19 20 39 40 41 42 43 44 45 46 47 23 50 51 24 25 26 27 52 28 53 28 54 55 1.8269 1.5264 1.3961 1.3962 0.9957 1.2505 1.2627 1.4202 1.4888 1.2573 1.4613 1.385 1.0224 1.4706 1.3731 1.0202 1.5446 1.5657 1.1066 1.1085 1.5471 1.1085 1.1101 1.5278 1.1043 1.5469 1.1095 1.1056 1.1033 1.1095 1.5416 1.5382 1.5418 1.1065 1.1011 1.1042 1.1048 1.1035 1.1036 1.1055 1.1045 1.1015 1.5091 1.1046 1.1045 1.4162 1.4189 1.4074 1.4118 1.0966 1.414 1.0938 1.4132 1.0949 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A93 A94 A95 A96 15 16 21 12 12 17 14 14 21 11 11 11 12 12 29 10 10 10 13 13 31 8 8 8 10 10 16 11 11 11 14 14 34 9 9 9 13 13 36 2 2 2 18 18 19 3 3 4 2 2 5 15 15 15 39 39 40 15 15 15 42 42 43 15 15 15 45 45 46 6 6 7 6 6 6 23 23 50 22 22 24 1 1 23 23 23 27 24 24 28 25 25 28 26 26 27 2 3 6 8 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 49 22 17 38 38 21 48 48 12 29 30 29 30 30 13 31 32 31 32 32 10 16 33 16 33 33 14 34 35 34 35 35 13 36 37 36 37 37 18 19 20 19 20 20 4 12 12 5 8 8 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 7 9 9 23 50 51 50 51 51 24 25 25 23 26 26 27 52 52 28 53 53 28 54 54 27 55 55 120.1708 109.6649 115.069 121.331 118.9825 118.382 122.4929 120.2833 117.1589 113.4734 110.1779 109.394 107.7879 108.4914 107.3159 114.4881 108.5133 107.7694 109.9282 109.0807 106.7638 113.407 109.0196 107.3734 109.0277 108.9979 108.9253 112.8721 109.2582 110.3011 107.8195 108.711 107.7209 113.0608 106.4652 109.2716 110.3387 109.8054 107.7172 109.6649 101.6818 109.0485 111.6586 112.5422 111.6675 122.7211 111.1822 126.0554 126.626 108.8351 124.5355 108.9184 111.0436 110.9773 108.8093 108.2976 108.7285 109.8926 110.6305 110.5882 108.6048 108.6142 108.4524 109.4695 110.4675 110.9396 108.1841 108.6461 109.0701 124.3048 108.619 127.0761 108.1135 107.7889 108.066 110.7611 112.9262 109.0189 122.7291 120.2365 117.0343 119.6689 117.7405 122.59 121.6148 118.3855 119.9993 119.0333 120.0808 120.8855 119.7441 120.0739 120.182 119.9832 119.4982 120.5186 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 15 15 49 49 22 22 21 21 21 17 17 17 38 38 38 12 12 38 38 21 21 21 48 48 48 14 14 48 48 12 12 12 29 29 29 30 30 30 11 11 11 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 8 8 10 10 33 33 11 11 11 34 34 34 35 35 35 2 2 2 19 19 19 20 20 20 2 2 2 18 18 18 20 20 20 2 2 2 18 18 18 19 19 19 6 6 50 50 51 51 22 22 25 25 22 22 24 24 1 1 23 23 23 23 52 52 24 24 53 53 25 25 54 2 2 2 2 2 3 3 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 15 15 15 17 17 16 16 21 21 22 22 22 12 12 12 12 12 12 17 17 17 17 14 14 14 14 14 14 21 21 21 21 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 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 18 19 20 5 8 4 12 7 9 23 50 51 10 16 33 10 16 33 2 5 2 5 13 36 37 13 36 37 6 7 6 7 13 31 32 13 31 32 13 31 32 8 16 33 8 16 33 8 16 33 14 34 35 14 34 35 14 34 35 3 4 3 4 3 4 9 36 37 9 36 37 9 36 37 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 24 25 24 25 24 25 1 26 1 26 27 52 27 52 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26 -62.0243 179.6741 61.623 3.0337 -177.6078 0.2041 177.9969 -2.6388 177.479 -147.8475 92.3749 -25.3127 111.6407 -126.6913 -8.8314 -81.6145 40.0534 157.9134 176.3221 -4.3029 9.5002 -171.1248 -115.1913 6.1231 122.1955 61.7957 -176.8898 -60.8175 175.9431 -3.9349 -1.1327 178.9893 -65.5538 57.6413 172.9007 55.4049 178.6 -66.1406 173.1506 -63.6544 51.605 -57.445 -179.1084 62.1031 -179.7388 58.5978 -60.1907 64.3553 -57.3081 -176.0966 -172.7187 -52.7715 65.4592 64.8514 -175.2014 -56.9707 -51.895 68.0523 -173.717 165.0627 -17.2343 -70.6484 107.0546 48.1855 -134.1115 -63.9153 176.9844 58.4002 175.3137 56.2134 -62.3708 58.7989 -60.3014 -178.8856 -173.9764 66.2187 -54.8429 -62.0595 178.1356 57.074 64.4505 -55.3544 -176.416 -179.6801 -59.7621 60.4169 63.4577 -176.6242 -56.4453 -63.5281 56.39 176.5689 173.7756 54.7469 -66.3323 -64.3014 176.6699 55.5907 62.2038 -56.8249 -177.9041 76.1035 -104.0413 -166.0072 13.8481 -43.4094 136.4458 0.2462 179.98 -179.6134 0.1204 -179.8261 0.3781 0.0372 -179.7586 179.5918 -0.1797 -0.1469 -179.9184 -0.1645 179.9228 179.628 -0.2847 0.0142 -179.8701 179.7839 -0.1004 0.1371 -179.9798 -179.9503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.66609999999974 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6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.3030 0.4563 -3.8826 3.9210 -161.1492 -157.3806 -180.9972 -20.8064 -6.4448 -8.4693 5.3598 9.1284 -14.4882 -20.8064 -6.4448 -8.4693 -133.4438 -18.1301 -38.6893 -42.0936 6.7601 -27.7695 -7.1017 -14.0831 -23.1656 27.0746 -12469.7600 -4892.1280 -1213.7329 -615.7756 -618.4842 -248.4131 -31.9333 -62.8964 -25.8084 -3275.7784 -2656.0407 -1048.4929 7.6073 -66.9486 -127.8750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.66609999999974 AuxInfo=1/0/N:18,19,20,27,28,11,13,25,26,10,14,22,23,24,12,16,21,17,15,1,9,8,3,4,7,5,6,2/E:(1,2,3)/CRV:4.3,5.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,24.1,25.1,26.1/rA:55ClOOO1O1OO1NNCCCCCCC3C3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8s10;s11;s9s13;s2;s3s4s12;s2s5s8;s15;s15;s15;s6s7s9;s6;s22;s1s23;s23;s24;s25;s26s27;s10;s10;s11;s11;s12;s13;s13;s14;s14;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s9;s3;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2409420 0.0748527 0.0620627 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= 317 317 317 317 317 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 128939 LenC2= 20404 LenP2D= 60066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 8.11D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 310 310 310 310 310 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1758.70425611088 -1758.60342155072 0.100834560161 -1759.18387598246 -0.580454431744 -1759.07975909192 0.104116890537 -1759.36380666567 -0.284047573747 -1759.43439764109 -0.070590975421 -1759.43527575872 -0.000878117626 -1759.43589671711 -0.000620958393 -1759.43596108965 -0.000064372542 -1759.43607246566 -0.000111376006 -1759.43607751934 -0.000005053678 -1759.43607616348 0.000001355860 -1759.43608061731 -0.000004453836 -1759.43608086244 -0.000000245128 -1759.43608087398 -0.000000011542 -1759.43608087444 -0.000000000455 -1759.43608087454 -0.000000000098 -1759.43608087456 -0.000000000026 -1759.43608087 18 1.753890449029e+03 -9.858176785296e+03 3.480910490315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 939524096 MDV= 939284387 LenX= 939284387 LenY= 939166982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19209516e-01 1.79527830e-01 -1.52752980e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 17 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011728986 0.038414280 0.017584891 0.004615315 0.011145338 -0.038274526 -0.006135057 0.018407354 0.021485832 -0.011017259 -0.027922047 -0.027390205 -0.021270268 0.011372309 0.042096190 0.006857843 0.003510866 -0.032113163 -0.008851103 -0.002387363 0.047355573 0.020948855 -0.001765865 -0.007653929 0.019009798 -0.010226805 -0.007701652 0.000672631 0.007992018 -0.005612507 -0.001311373 -0.002992654 0.004213505 -0.003365200 -0.008290154 0.009290891 -0.002297141 -0.001625186 -0.003206708 -0.005804758 0.005882589 0.007894304 0.007075180 -0.022915710 0.030880447 0.007661323 0.015930612 0.005813847 -0.005198588 0.018896573 -0.031289676 0.012976997 -0.001826864 0.013329024 -0.000595378 0.004000380 -0.010708711 -0.006695264 -0.016770694 0.007485772 -0.016669707 0.020922244 -0.029727840 0.009675453 -0.018141466 0.017453505 -0.018179844 0.011215573 0.013037488 -0.001402546 -0.026545576 -0.015471966 -0.000358609 -0.008780142 -0.004961477 0.013550937 0.002581620 -0.004249628 -0.004857316 -0.012146804 -0.005586768 0.005412975 -0.004582911 -0.005348799 -0.005354318 0.002220714 0.003260563 -0.002732471 -0.004411190 -0.006102229 0.006183801 -0.004341115 -0.000546647 -0.000599867 0.006030737 -0.005447487 0.000265627 0.003381356 0.004464540 -0.005881036 0.004818145 0.002918477 0.000256132 -0.004381806 0.005039980 0.001280895 0.002078281 0.005535552 -0.001544417 0.007550391 -0.003557448 0.000950522 -0.002887378 -0.003759728 0.005272585 -0.005445265 0.000185735 -0.006293571 0.001785969 -0.001006871 0.005348567 0.003814715 -0.003776431 0.000176112 -0.002259412 0.004880715 -0.004201407 -0.003307430 -0.003649479 0.005733317 0.004250847 -0.001063415 0.003718267 -0.006625373 -0.000540293 -0.002262094 -0.002426803 -0.006032151 0.000307628 0.006661969 0.001217280 0.003960673 -0.002544450 -0.002569229 -0.010628724 -0.004777794 -0.002202926 -0.003936999 -0.003915549 0.003029883 0.002394141 0.004936434 0.003443263 -0.006092503 0.000270236 0.002973342 0.004235488 0.003919034 0.000587657 -0.001449260 -0.005543131 -0.002612821 0.004716026 -0.002203649 -0.003293546 0.047355573 0.011857265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1759.47287309568 -1759.47290258543 -0.000029489750 -1759.47290188946 0.000000695970 -1759.47290278935 -0.000000899892 -1759.47290279874 -0.000000009389 -1759.47290281390 -0.000000015159 -1759.47290281477 -0.000000000874 -1759.47290281488 -0.000000000111 -1759.47290281482 0.000000000067 -1759.47290281 9 1.751976189612e+03 -9.784541995583e+03 3.445593489348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 939524096 MDV= 939284387 LenX= 939284387 LenY= 939166982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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3.053941 3.270890 3.535241 4.896425 5.070002 5.135244 5.170258 5.286160 5.330351 16.516872 16.578592 16.510455 34.879854 57.407599 57.398918 57.395673 57.402331 57.416203 57.408823 57.414315 57.406316 57.406991 57.398982 57.394347 57.390545 57.384836 57.393308 57.393400 57.389369 57.388721 57.372305 57.382716 80.073833 80.073778 105.853744 105.842662 105.848613 105.842701 105.842823 105.846094 561.968498 1.751976189612D+03 PT21328.300S Thu Aug 3 16:09:55 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74381 1.22404 0.97451 1.00944 1.08929 0.92234 1.80191 1.78765 1.79936 0.22694 0.22808 0.22749 0.91766 0.73639 0.88136 0.91244 0.63060 0.88583 1.13223 0.85941 0.93847 0.88822 1.18384 1.09124 1.20166 0.35664 0.25683 0.38589 1.13229 0.85943 0.95279 0.86603 1.02501 1.23606 1.21518 0.21091 0.46436 0.43231 1.13249 0.85919 0.97545 0.83667 1.28278 1.04545 1.06941 0.41657 0.29140 0.30663 1.13243 0.85925 0.96711 0.84602 1.14675 1.21946 1.05332 0.40061 0.42258 0.22849 1.13226 0.85941 0.94502 0.86147 1.11534 1.15826 1.19551 0.28095 0.32019 0.39395 1.13245 0.85926 0.97028 0.83947 1.19507 1.16592 1.05067 0.41613 0.41317 0.21997 1.15904 0.83122 0.81533 0.71110 1.12092 1.03610 0.99127 0.36066 0.21747 0.16089 1.15906 0.83127 0.82021 0.67689 1.06853 1.09485 0.98148 0.27840 0.29508 0.15862 1.17425 0.81414 0.72359 0.64838 0.90120 0.87908 0.90089 0.13948 0.16392 0.16219 1.17425 0.81422 0.72411 0.61009 0.87840 0.91265 0.88597 0.11381 0.13911 0.10989 1.17424 0.81408 0.73396 0.57590 0.82562 0.84418 0.97593 0.01740 0.02416 0.16255 1.17425 0.81422 0.72702 0.60033 0.88204 0.91890 0.88364 0.08181 0.18601 0.10617 1.17425 0.81424 0.73103 0.62697 0.82662 0.86949 0.96846 0.06196 0.12871 0.24358 1.17445 0.81401 0.75426 0.39660 0.89030 0.79488 0.83593 -0.00250 -0.00514 -0.01275 1.17460 0.81376 0.81197 0.20196 0.89628 0.78815 0.77446 0.12172 0.13666 0.12350 1.17440 0.81426 0.79962 0.10528 0.81134 0.83145 0.87196 0.10214 0.07193 0.08856 1.17419 0.81424 0.72458 0.69978 0.91474 0.91674 0.90549 0.21169 0.19618 0.20013 1.17421 0.81420 0.72724 0.69798 0.90678 0.90912 0.91349 0.19695 0.19438 0.20118 1.17419 0.81427 0.72484 0.69402 0.89068 0.91161 0.93622 0.15865 0.20239 0.25297 1.17442 0.81439 0.79992 0.10275 0.81740 0.82117 0.87221 0.11351 0.11187 0.08985 1.17427 0.81411 0.73993 0.67924 0.87911 0.87914 0.88351 0.11496 0.14389 0.10790 1.17430 0.81387 0.75527 0.33416 0.89151 0.89679 0.83469 -0.25262 -0.10159 0.06941 1.17435 0.81382 0.74589 0.69336 0.94472 0.80414 0.85648 0.10935 0.04373 0.19634 1.17437 0.81396 0.75656 0.53155 0.92573 0.88584 0.81789 0.21352 0.09354 0.16281 1.17435 0.81404 0.75438 0.49406 0.92311 0.89032 0.82047 0.15938 0.06043 0.13352 1.17437 0.81412 0.75577 0.50362 0.90145 0.90519 0.82231 0.00422 0.18168 0.17795 1.17439 0.81413 0.75760 0.51444 0.91517 0.88440 0.82351 0.07252 0.06709 0.20125 0.51510 0.25106 0.51666 0.25154 0.51814 0.26228 0.51853 0.27934 0.51135 0.18603 0.51768 0.27235 0.51811 0.22857 0.51435 0.22599 0.52009 0.26751 0.49265 0.18273 0.51422 0.27131 0.50947 0.20240 0.51415 0.27098 0.51267 0.27084 0.51272 0.25558 0.51428 0.26863 0.51442 0.27246 0.51222 0.26002 0.50998 0.20860 0.49529 0.18491 0.47775 0.13949 0.51740 0.25215 0.51306 0.23832 0.51853 0.23810 0.51582 0.22841 0.51971 0.24225 0.51912 0.24051 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74384 1.22401 0.97479 1.00990 1.08980 0.92878 1.80304 1.78252 1.80187 0.22727 0.22889 0.22764 0.92686 0.66572 0.90914 0.96322 0.58196 0.95744 1.13238 0.85931 0.94513 0.90834 1.17365 1.05828 1.18764 0.38840 0.25947 0.41321 1.13237 0.85937 0.95496 0.88741 1.02109 1.19044 1.23425 0.22805 0.42661 0.47323 1.13255 0.85915 0.97816 0.85086 1.26875 1.07136 1.03357 0.40701 0.29878 0.32894 1.13250 0.85921 0.96818 0.86512 1.15937 1.19247 1.03743 0.42372 0.41020 0.26355 1.13240 0.85930 0.94827 0.90270 1.10787 1.12854 1.17623 0.32413 0.32472 0.41321 1.13252 0.85921 0.97301 0.85267 1.17912 1.17049 1.03507 0.42933 0.41413 0.24734 1.15909 0.83121 0.81660 0.72363 1.08404 1.01938 1.02737 0.31245 0.21978 0.21757 1.15909 0.83126 0.82102 0.69113 1.05977 1.07717 0.99252 0.27720 0.28622 0.17277 1.17432 0.81415 0.72532 0.64810 0.88310 0.86516 0.90098 0.11025 0.12874 0.16281 1.17429 0.81422 0.72261 0.63102 0.86041 0.91870 0.87892 0.09689 0.15036 0.11681 1.17429 0.81408 0.73127 0.59551 0.82639 0.82335 0.96840 0.01375 0.02392 0.18831 1.17428 0.81423 0.72332 0.62744 0.86133 0.92670 0.87783 0.06095 0.19402 0.11484 1.17431 0.81424 0.72927 0.65002 0.83101 0.83647 0.96693 0.06342 0.12312 0.21625 1.17462 0.81390 0.75516 0.45322 0.80350 0.80205 0.84844 0.01249 0.00871 -0.00050 1.17469 0.81383 0.81058 0.24720 0.90366 0.77019 0.74437 0.13108 0.11377 0.14675 1.17452 0.81431 0.80193 0.13431 0.81336 0.80490 0.84859 0.09762 0.08758 0.09559 1.17422 0.81428 0.72412 0.70537 0.86744 0.91977 0.93368 0.13635 0.17882 0.24215 1.17424 0.81424 0.72697 0.69749 0.92743 0.88818 0.89803 0.22719 0.17222 0.17910 1.17423 0.81430 0.72479 0.70020 0.90738 0.92799 0.88465 0.19053 0.21796 0.17004 1.17453 0.81437 0.80230 0.12601 0.81424 0.79359 0.85749 0.10534 0.10550 0.07819 1.17436 0.81409 0.73868 0.71017 0.79433 0.94587 0.86439 0.07356 0.19910 0.10787 1.17437 0.81396 0.75731 0.35906 0.86194 0.90771 0.82493 -0.08869 -0.27858 0.06271 1.17451 0.81379 0.74402 0.74726 0.91046 0.75248 0.86544 0.13409 -0.01760 0.19538 1.17441 0.81404 0.75623 0.54222 0.87615 0.91428 0.81509 0.18280 0.10444 0.20742 1.17438 0.81408 0.75523 0.51095 0.86888 0.92938 0.81788 0.12528 0.06650 0.16059 1.17440 0.81416 0.75518 0.51800 0.85789 0.93885 0.81186 0.06511 0.14134 0.15647 1.17443 0.81417 0.75733 0.53076 0.87645 0.90546 0.81845 0.15846 -0.01714 0.20576 0.51059 0.26318 0.51306 0.27534 0.51344 0.28021 0.51296 0.28752 0.50382 0.19484 0.51210 0.29413 0.50967 0.22177 0.50855 0.23481 0.51405 0.27951 0.48379 0.18075 0.50924 0.29578 0.50608 0.21972 0.50815 0.26454 0.50899 0.28858 0.50948 0.26123 0.50951 0.26206 0.50889 0.28183 0.50924 0.26962 0.50651 0.22433 0.49183 0.18569 0.47147 0.14211 0.51566 0.26928 0.50333 0.22465 0.51483 0.25161 0.51141 0.23245 0.51512 0.25173 0.51474 0.24912 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Cl O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.046692 -0.325819 -0.407778 -0.229122 -0.311725 -0.317367 -0.292878 -0.411113 -0.368147 -0.412960 -0.364244 -0.159280 -0.374946 -0.405048 0.328417 0.143863 0.327284 -0.696222 -0.705102 -0.712068 0.328444 -0.422441 0.605295 -0.319830 -0.387078 -0.223149 -0.233274 -0.224115 0.226235 0.211596 0.206351 0.199513 0.301337 0.193774 0.268560 0.256642 0.206441 0.335462 0.194974 0.274195 0.227311 0.202422 0.229292 0.228429 0.209288 0.221141 0.269162 0.322483 0.386422 0.215057 0.272019 0.233564 0.256136 0.233150 0.236138 0.00000 -3.45065729e-01 -7.39546080e-01 -1.39352976e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8771 -1.8797 -3.5420 4.1047 -152.3741 -161.0371 -180.9188 -25.5958 -7.7666 -11.7241 12.4026 3.7396 -16.1422 -25.5958 -7.7666 -11.7241 -112.5584 -77.7723 -31.7197 -36.0397 12.1081 -47.6319 -12.0631 -28.3876 -15.0592 14.2518 -13718.7285 -4563.1514 -1177.9970 -765.4666 -924.3213 -63.5826 -74.0651 -316.5085 -75.9576 -3383.6938 -2884.3757 -1012.1686 -91.3370 -147.7857 -38.5008 0 -1759.4729028 5.306E-9 1.28E-5 9.2210209,2.780276,-12.0012969,-19.0298561,-5.7742418,-8.7165741 C01 [X(C19H27Cl1N2O6)] -0.3450657 -0.7395461 -1.3935298 @ 0.000001180 0.000004198 -0.000003600 0.000003905 -0.000031781 0.000012615 0.000009062 -0.000010696 -0.000007597 0.000005394 -0.000006425 -0.000002621 -0.000011637 -0.000002960 0.000005923 0.000021324 -0.000016926 -0.000001317 -0.000004164 -0.000008844 -0.000022500 0.000045649 -0.000054073 -0.000033779 -0.000006177 -0.000017571 0.000010733 -0.000002353 0.000012882 -0.000015474 0.000008651 0.000002503 0.000006843 -0.000016460 0.000019951 0.000041096 -0.000002154 0.000011150 0.000001673 -0.000001052 -0.000002957 -0.000014759 -0.000025277 0.000014521 -0.000004545 -0.000022348 0.000021983 0.000007540 0.000000092 0.000049846 0.000000752 0.000024951 -0.000002321 -0.000013095 -0.000005735 0.000012871 -0.000001137 -0.000003075 -0.000001317 -0.000037134 0.000006677 0.000020114 0.000041508 -0.000034852 -0.000001435 -0.000019054 0.000011337 0.000005142 -0.000005737 -0.000008062 -0.000002957 0.000003641 -0.000003033 -0.000010258 -0.000001917 0.000006673 -0.000008905 -0.000006870 -0.000006020 -0.000007277 0.000002139 0.000005228 0.000002525 -0.000004891 0.000005065 0.000003308 -0.000001034 -0.000000715 -0.000007333 -0.000000082 -0.000000361 -0.000003944 -0.000000318 0.000000786 0.000000466 -0.000005637 -0.000000369 -0.000003449 -0.000002490 -0.000002733 -0.000007081 0.000001056 0.000003782 -0.000005677 0.000004282 0.000003046 0.000010388 -0.000002843 0.000004079 -0.000001554 -0.000007674 -0.000025061 0.000010615 -0.000001415 -0.000001857 0.000003244 0.000011929 0.000000362 -0.000000482 0.000013243 -0.000005916 -0.000004770 0.000003194 -0.000002580 -0.000001619 0.000006682 -0.000004027 -0.000002192 0.000002831 -0.000001046 -0.000001845 0.000002604 0.000002211 0.000004494 0.000013865 -0.000001612 0.000001835 0.000009291 0.000000779 0.000007690 0.000015602 0.000009839 0.000007442 -0.000006786 0.000002719 0.000004828 0.000003609 0.000003814 0.000002633 0.000008461 0.000005152 0.000004068 -0.000000985 0.000005346 0.000001828 -0.000000932 0.000002521 -0.000002635 -0.000001687 -0.000001477 -0.000005415 -0.000001620 0.000000528 -0.000005827 -0.000001580 387.66609999999974 AuxInfo=1/0/N:18,19,20,27,28,11,13,25,26,10,14,22,23,24,12,16,21,17,15,1,9,8,3,4,7,5,6,2/E:(1,2,3)/CRV:4.3,5.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,24.1,25.1,26.1/rA:55ClOOO1O1OO1NNCCCCCCC3C3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8s10;s11;s9s13;s2;s3s4s12;s2s5s8;s15;s15;s15;s6s7s9;s6;s22;s1s23;s23;s24;s25;s26s27;s10;s10;s11;s11;s12;s13;s13;s14;s14;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s9;s3;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000108253 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H27ClN2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.66609999999974 0 1 AuxInfo=1/0/N:18,19,20,27,28,11,13,25,26,10,14,22,23,24,12,16,21,17,15,1,9,8,3,4,7,5,6,2/E:(1,2,3)/CRV:4.3,5.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,24.1,25.1,26.1/rA:55ClOOO1O1OO1NNCCCCCCC3C3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8s10;s11;s9s13;s2;s3s4s12;s2s5s8;s15;s15;s15;s6s7s9;s6;s22;s1s23;s23;s24;s25;s26s27;s10;s10;s11;s11;s12;s13;s13;s14;s14;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s9;s3;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21256.inp" -scrdir="/scratch/" chk=000108253-Freq.chk nprocshared=8 mem=21GB #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 000108253 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 35 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000108 0.000031 0.077199 0.023339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.302058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2827.4993848891 342 792 342 110 110 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C19H27ClN2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.66609999999974 AuxInfo=1/0/N:18,19,20,27,28,11,13,25,26,10,14,22,23,24,12,16,21,17,15,1,9,8,3,4,7,5,6,2/E:(1,2,3)/CRV:4.3,5.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,24.1,25.1,26.1/rA:55ClOOO1O1OO1NNCCCCCCC3C3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8s10;s11;s9s13;s2;s3s4s12;s2s5s8;s15;s15;s15;s6s7s9;s6;s22;s1s23;s23;s24;s25;s26s27;s10;s10;s11;s11;s12;s13;s13;s14;s14;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s9;s3;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2409420 0.0748527 0.0620627 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= 25651 NPrTT= 128939 LenC2= 20404 LenP2D= 60066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 8.11D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 310 310 310 310 310 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1758.77783579054 -1758.59250642664 0.185329363892 -1759.19047806771 -0.597971641066 -1759.08499488033 0.105483187381 -1759.39799367846 -0.312998798127 -1759.47091072441 -0.072917045953 -1759.47186597222 -0.000955247815 -1759.47249117503 -0.000625202802 -1759.47257845955 -0.000087284521 -1759.47290239250 -0.000323932954 -1759.47289702453 0.000005367969 -1759.47290390520 -0.000006880671 -1759.47290391465 -0.000000009441 -1759.47290402144 -0.000000106797 -1759.47290403680 -0.000000015358 -1759.47290403871 -0.000000001910 -1759.47290403880 -0.000000000089 -1759.47290403882 -0.000000000024 -1759.47290404 18 1.751976179582e+03 -9.784541802398e+03 3.445593333888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1740668071. IVT= 374908 IEndB= 374908 NGot= 2818572288 MDV= 1098080850 LenX= 1098080850 LenY= 1097963445 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1740309406. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 3.84D+02 6.86D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 1.17D+02 1.92D+00. 165 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 4.49D-01 7.73D-02. 165 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 2.25D-04 8.63D-04. 107 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 2.55D-08 1.36D-05. 9 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 2.58D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 8.52D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 779 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.326 -30.923 274.161 13.156 -11.511 189.850 395.100 -35.175 484.448 25.389 -49.914 378.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6566.600S Thu Aug 3 16:24:11 2017 -100.70332 -18.82741 -18.79166 -18.78925 -18.78434 -18.74279 -18.73474 -14.03078 -14.02087 -10.05260 -10.04456 -10.03288 -9.97338 -9.97190 -9.96790 -9.95478 -9.93443 -9.93079 -9.92509 -9.92438 -9.92333 -9.92045 -9.91503 -9.90344 -9.89271 -9.88874 -9.88336 -9.88206 -9.18230 -7.00800 -6.99446 -6.99392 -1.03427 -0.99929 -0.99296 -0.95461 -0.92113 -0.91425 -0.85939 -0.84574 -0.81430 -0.76317 -0.74693 -0.72891 -0.71692 -0.69858 -0.67573 -0.65723 -0.62905 -0.62562 -0.62289 -0.59216 -0.58318 -0.56164 -0.55208 -0.54370 -0.53218 -0.52726 -0.51566 -0.48682 -0.46968 -0.46621 -0.44816 -0.44671 -0.44171 -0.43746 -0.42684 -0.42047 -0.41599 -0.40888 -0.40782 -0.40171 -0.39863 -0.38941 -0.38838 -0.38651 -0.38388 -0.38173 -0.37301 -0.36575 -0.35909 -0.35628 -0.35323 -0.34924 -0.34294 -0.34167 -0.33830 -0.33071 -0.33001 -0.32204 -0.32028 -0.30926 -0.30517 -0.30494 -0.29863 -0.29692 -0.29234 -0.29075 -0.28931 -0.28709 -0.26802 -0.25149 -0.24488 -0.24471 -0.23751 -0.22644 -0.22460 -0.22215 -0.21704 -0.20963 -0.06686 -0.05922 -0.05220 -0.01585 -0.00904 0.00622 0.02258 0.04525 0.04987 0.06512 0.07184 0.07426 0.08511 0.09116 0.09494 0.09934 0.10363 0.10746 0.11192 0.11532 0.11924 0.12241 0.12364 0.12845 0.13246 0.14147 0.14519 0.14580 0.14884 0.15217 0.15543 0.15964 0.16137 0.16571 0.16970 0.17529 0.17857 0.17996 0.18565 0.18803 0.18988 0.19054 0.19702 0.20027 0.20179 0.20684 0.20985 0.21554 0.22735 0.23045 0.23987 0.24184 0.24479 0.25923 0.26086 0.26393 0.26751 0.27002 0.27181 0.27614 0.28174 0.28436 0.28703 0.29123 0.30178 0.30465 0.30916 0.31575 0.32125 0.32697 0.32987 0.33179 0.33895 0.34199 0.34568 0.35184 0.35378 0.35495 0.36154 0.36388 0.36928 0.37595 0.37956 0.38111 0.38632 0.38974 0.39151 0.39626 0.40138 0.40570 0.41622 0.41998 0.42824 0.43626 0.43902 0.44508 0.45913 0.46002 0.46526 0.46919 0.48383 0.48903 0.49923 0.50711 0.51259 0.51617 0.52063 0.53338 0.53575 0.54408 0.55025 0.56790 0.57826 0.59059 0.59635 0.60092 0.60395 0.60906 0.61595 0.63170 0.63419 0.65424 0.67456 0.67725 0.68958 0.70130 0.70373 0.71851 0.72066 0.73540 0.74775 0.76444 0.77802 0.78351 0.80816 0.81284 0.81596 0.82841 0.83170 0.83465 0.85039 0.85393 0.85685 0.86259 0.87032 0.87859 0.89639 0.89868 0.90803 0.91777 0.92369 0.92745 0.95213 0.95533 0.97319 0.97936 0.99695 0.99913 1.00852 1.01987 1.02512 1.03833 1.05180 1.05927 1.06304 1.07389 1.07972 1.09136 1.10313 1.11983 1.12570 1.13344 1.15129 1.15741 1.16666 1.16936 1.18891 1.20131 1.20954 1.21806 1.23230 1.24257 1.25141 1.26610 1.28518 1.30385 1.31927 1.33745 1.34853 1.38380 1.43013 1.46597 1.46855 1.47475 1.58948 1.67259 1.68071 1.71378 1.75740 1.79727 5.88595 5.91358 5.94553 8.84711 22.28204 22.36816 22.37562 22.39415 22.49606 22.51180 22.52252 22.55579 22.57795 22.60070 22.62490 22.62921 22.63753 22.64627 22.65457 22.65654 22.65945 22.67160 22.76680 31.48891 31.50338 41.44484 41.51163 41.52714 41.54861 41.55176 41.56578 217.75311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Cl O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.046698 -0.325837 -0.407775 -0.229107 -0.311714 -0.317364 -0.292890 -0.411171 -0.368144 -0.413014 -0.364255 -0.159169 -0.374942 -0.405052 0.328708 0.143829 0.327251 -0.696239 -0.705196 -0.712129 0.328464 -0.422536 0.605325 -0.319809 -0.387093 -0.223138 -0.233287 -0.224092 0.226250 0.211613 0.206356 0.199513 0.301292 0.193778 0.268552 0.256639 0.206452 0.335468 0.194952 0.274188 0.227271 0.202433 0.229303 0.228433 0.209284 0.221141 0.269152 0.322487 0.386425 0.215065 0.272042 0.233559 0.256135 0.233165 0.236125 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O O O O O N N C C C C C C C C C C C C C C C C C C C -0.046698 -0.325837 -0.021349 -0.229107 -0.311714 -0.317364 -0.292890 -0.075703 -0.045657 0.024849 0.041614 0.142123 0.087387 0.058038 0.328708 0.143829 0.327251 0.000172 -0.045027 -0.012552 0.328464 0.064571 0.605325 -0.319809 -0.153533 0.032997 -0.000122 0.012033 0.00000 4.07288381e-01 7.66897848e-01 -1.36161165e+00 2.82325960e+02 -3.09225552e+01 2.74161085e+02 1.31558118e+01 -1.15111001e+01 1.89850170e+02 -4.2969 -2.2362 -0.0007 0.0000 0.0014 4.0841 7.8662 10.6857 16.7080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.8841 9.9393 16.4502 23.1746 27.8625 34.4096 37.7767 45.7610 53.8064 63.0255 77.0127 82.3270 102.7786 118.9846 126.5820 136.0975 149.4069 167.0356 179.6587 180.8077 205.0092 226.9877 240.8533 244.8317 249.6002 251.1485 268.5347 276.1928 288.9719 313.1547 315.1821 332.4344 351.6486 362.2485 395.3206 406.7347 421.8690 433.5847 436.8218 446.3638 481.4742 509.5363 538.0738 546.6433 565.4946 567.1761 574.6075 587.1895 607.7111 654.4185 669.4657 690.3872 692.6190 698.1535 705.2453 722.0942 727.6927 758.5321 760.8767 807.3779 823.0153 832.2533 839.4780 869.8945 890.4124 903.8699 915.7123 917.2386 923.8416 946.2173 954.4395 968.7417 973.0060 986.3328 988.1850 995.1950 1025.9719 1031.9807 1034.2738 1040.6153 1055.5157 1060.4115 1089.3021 1099.7059 1115.9292 1130.5256 1147.6768 1160.6518 1172.4644 1189.1057 1199.5301 1206.7653 1210.8102 1222.3807 1225.6037 1242.3026 1255.6693 1270.5802 1273.9579 1275.7483 1287.9897 1310.2081 1332.4606 1337.4529 1339.0677 1348.2617 1364.2460 1372.4143 1374.4044 1377.6386 1379.2552 1400.1603 1427.7633 1445.3903 1457.9911 1464.4002 1465.5321 1466.5764 1467.7438 1470.2829 1470.5971 1475.5600 1480.0513 1481.7448 1484.1556 1494.7712 1502.6310 1578.5814 1607.6892 1631.1342 1658.7981 1678.7463 2962.5936 2971.4236 2977.4702 2985.0027 2986.2397 2990.3638 2994.9682 3010.5797 3015.6585 3042.0284 3054.9052 3059.0818 3074.2384 3076.7095 3078.4636 3083.6770 3096.1965 3099.3514 3112.6787 3117.2482 3127.2082 3142.2918 3160.5459 3175.3961 3513.6482 3550.1354 3572.9206 4.6204 6.0291 7.7265 5.3090 6.2347 4.5225 7.3121 7.3808 6.1031 6.1400 5.3465 4.7221 4.5854 3.7940 4.2895 5.0404 2.9534 5.8936 4.1725 1.1351 4.8613 4.4806 1.0702 3.0547 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