Gaussian 09 GINC-KIMIK2072 CBGUSER 000092378 EM64L-G09RevD.01 19-Jun-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 284.1821999999998 0 1 AuxInfo=1/0/N:22,20,21,18,11,8,15,9,19,17,13,16,12,10,14,7,6,5,3,4,2,1/CRV:14.3,15.3,19.1,20.1/rA:48OOO1O1NNCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s3s6s7;s7;s1s9;s8;s4s5s6;s6;s2s15;s1s12;s13;s2s16;s11;s13;s18;s8;s8;s9;s9;s11;s11;s12;s13;s15;s15;s16;s17;s17;s19;s19;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14820.inp" -scrdir="/scratch/" chk=000092378.chk nprocshared=4 mem=3GB #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 000092378 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 13 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 12 17 16 19 10 14 7 9 14 10 14 15 8 10 11 13 23 24 12 25 26 20 27 28 17 29 18 21 30 16 31 32 19 33 34 35 22 38 39 36 37 40 41 42 43 44 45 46 47 48 1.4333 1.4335 1.4333 1.4334 1.225 1.2251 1.4602 1.452 1.4017 1.3772 1.3823 1.4498 1.5267 1.532 1.5266 1.5413 1.0987 1.0977 1.4909 1.0947 1.0957 1.5166 1.0968 1.0967 1.5012 1.081 1.5432 1.5317 1.0914 1.4909 1.0962 1.0954 1.5011 1.0814 1.0822 1.0822 1.5224 1.0969 1.0974 1.0814 1.0823 1.0897 1.0961 1.0943 1.0941 1.0874 1.0952 1.0944 1.0934 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 10 10 14 5 5 5 8 8 10 7 7 7 13 13 23 5 5 5 12 12 25 3 3 6 7 7 7 20 20 27 1 1 9 9 17 8 8 8 18 18 21 4 4 5 6 6 6 16 16 31 2 2 15 15 19 1 1 12 12 34 13 13 13 22 22 38 2 2 16 16 36 11 11 11 40 40 41 13 13 13 43 43 44 18 18 18 46 46 47 5 5 5 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 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 14 14 14 15 15 8 10 11 10 11 11 13 23 24 23 24 24 12 25 26 25 26 26 6 7 7 20 27 28 27 28 28 9 29 17 29 29 18 21 30 21 30 30 5 6 6 16 31 32 31 32 32 15 33 19 33 33 34 35 34 35 35 22 38 39 38 39 39 36 37 36 37 37 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 123.5117 112.97 123.5182 111.5656 124.2158 124.2186 112.5003 99.929 112.4834 109.5155 112.1537 109.5427 113.7231 107.5323 111.1628 107.884 110.4361 105.6835 111.1493 110.0945 107.1382 112.2797 107.7832 108.1884 126.9644 124.1707 108.8645 111.4098 110.4769 110.3829 109.1565 108.3559 106.9282 114.6129 118.1706 121.1834 115.8488 116.293 108.71 111.6737 112.3224 111.6206 105.1167 107.2348 126.497 126.8338 106.6689 111.151 108.4857 108.8085 110.9548 109.1701 108.1982 114.6088 118.2553 121.1787 114.0712 118.8106 117.5615 117.4421 118.7499 118.195 114.9283 113.8661 110.0714 109.0894 109.0387 107.7103 106.8024 117.2614 117.477 119.5098 118.0124 114.7135 113.8217 109.0881 112.071 106.5799 108.3281 106.5643 111.4191 113.2029 111.075 105.0429 107.5188 108.2444 111.2374 111.8128 109.8355 108.7527 107.9106 107.1297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 14 14 14 7 7 7 14 14 14 7 7 9 9 14 14 15 15 10 10 15 15 10 10 10 14 14 14 5 5 5 10 10 10 11 11 11 5 5 8 8 11 11 5 5 5 8 8 8 10 10 10 7 7 7 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 9 9 29 29 8 8 8 21 21 21 30 30 30 8 8 8 18 18 18 30 30 30 6 6 6 31 31 31 32 32 32 15 15 33 33 13 13 13 38 38 38 39 39 39 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 10 10 10 10 14 14 14 14 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 22 22 22 8 10 11 8 10 11 12 25 26 12 25 26 4 6 4 6 3 7 3 7 4 5 4 5 16 31 32 16 31 32 13 23 24 13 23 24 13 23 24 3 6 3 6 3 6 20 27 28 20 27 28 20 27 28 18 21 30 18 21 30 18 21 30 1 17 29 1 17 29 1 17 29 40 41 42 40 41 42 40 41 42 34 35 34 35 22 38 39 22 38 39 22 38 39 43 44 45 43 44 45 43 44 45 2 19 33 2 19 33 2 19 33 36 37 36 37 46 47 48 46 47 48 46 47 48 63.8583 179.9363 -63.9611 -116.1351 -0.0571 116.0455 118.7727 -6.284 -123.712 -61.2346 173.7087 56.2807 179.9745 -0.2158 -0.0189 179.7908 179.7375 -0.4806 -0.2511 179.5307 -179.7572 0.4339 0.2315 -179.5775 -91.2412 31.0126 148.5119 88.7716 -148.9746 -31.4753 33.5615 -85.819 158.9484 -76.6093 164.0102 48.7776 161.5547 42.1742 -73.0584 -179.8963 0.3144 -61.5872 118.6235 61.8031 -117.9862 -50.1778 -171.6889 70.2559 -178.1799 60.309 -57.7462 59.9995 -61.5115 -179.5667 -157.4281 78.9846 -41.5348 -38.2479 -161.8352 77.6454 76.7992 -46.7881 -167.3076 -113.7203 179.5999 29.3095 10.1011 -56.5787 153.1309 129.1571 62.4773 -87.8131 60.4098 179.2819 -62.9531 -177.3145 -58.4424 59.3226 -61.2087 57.6634 175.4284 -4.8859 -151.9811 145.2801 -1.815 176.3852 -60.8339 56.046 -59.9958 62.7851 179.665 55.9296 178.7105 -64.4096 174.9441 -66.925 55.096 53.0185 171.1494 -66.8296 -61.6055 56.5253 178.5464 146.2767 79.6008 -72.9278 25.4655 -41.2104 166.261 -93.6907 -160.3666 47.1048 -4.1529 -151.8525 147.1165 -0.583 -51.5816 70.2244 -170.9836 -174.9261 -53.1201 65.6719 69.5294 -168.6646 -49.8726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15331 LenP2D= 48406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.22D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00227 0.00238 0.00329 0.00369 0.00375 0.00478 0.00516 0.00638 0.00694 0.00863 0.00940 0.01378 0.01541 0.01806 0.02356 0.02380 0.02532 0.03122 0.03204 0.03344 0.03533 0.03547 0.03688 0.04088 0.04240 0.04421 0.04507 0.04552 0.04656 0.04807 0.04943 0.04964 0.05079 0.05388 0.05476 0.05484 0.05504 0.05567 0.05610 0.05757 0.05784 0.05917 0.07231 0.08453 0.08670 0.08813 0.09281 0.09443 0.09766 0.12436 0.12495 0.12758 0.12848 0.12910 0.13795 0.14006 0.14172 0.15248 0.15802 0.15873 0.15919 0.15986 0.15998 0.16000 0.16003 0.16006 0.16011 0.16024 0.16032 0.16049 0.16085 0.16205 0.17511 0.18338 0.19226 0.19310 0.19945 0.21989 0.22334 0.22497 0.23412 0.24343 0.24783 0.24988 0.25116 0.26222 0.26409 0.27662 0.28623 0.29031 0.29124 0.29448 0.29845 0.30276 0.30690 0.31747 0.32121 0.32988 0.33495 0.33568 0.33914 0.34000 0.34012 0.34048 0.34085 0.34099 0.34136 0.34150 0.34193 0.34225 0.34229 0.34306 0.34308 0.34360 0.34391 0.34445 0.34492 0.34802 0.34955 0.35116 0.35427 0.35720 0.35732 0.35785 0.35826 0.35864 0.35992 0.37171 0.37728 0.38395 0.40179 0.40585 0.43560 0.45482 0.48180 0.90269 0.93415 RFO step: Lambda=-1.07892460D-07. 1 2 3 0.00222361 0.00000335 0.00000000 0.00000210 0.00000005 0.00000005 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 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.86421 2.85603 2.84945 2.86403 2.37583 2.38009 2.81843 2.76940 2.61921 2.64326 2.71248 2.77619 2.94608 2.92481 2.95806 2.93515 2.09706 2.09425 2.87498 2.08737 2.09322 2.91242 2.09092 2.08988 2.82785 2.07371 2.94230 2.92476 2.10026 2.88088 2.08672 2.08599 2.82853 2.07548 2.07510 2.07135 2.91799 2.09719 2.09740 2.07132 2.07224 2.08738 2.08642 2.08911 2.08645 2.08524 2.09067 2.09163 2.08710 2.08889 2.19880 1.96997 2.11436 1.95120 2.18276 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-3.10755 3.12214 -0.04726 -0.00396 3.10982 -3.11177 0.01688 0.01468 -3.13985 -1.42809 0.67801 2.74086 1.73067 -2.44641 -0.38356 0.73746 -1.41812 2.88759 -1.25335 2.87425 0.89678 2.93403 0.77845 -1.19902 -3.11398 0.05555 -0.99648 2.17305 1.10479 -2.00887 -1.03866 3.11641 1.10082 3.03607 0.90796 -1.10763 0.89992 -1.22819 3.03940 -2.95232 1.16804 -0.92181 -0.81038 -2.97321 1.22013 1.20693 -0.95590 -3.04575 -1.50719 -2.71904 0.88298 0.63177 -0.58007 3.02195 2.68670 1.47486 -1.20631 1.01352 3.08630 -1.11124 3.11347 -1.09693 0.98871 -1.10866 0.96412 3.04977 0.03014 -2.64019 2.69842 0.02809 3.00437 -1.13122 0.87914 -1.10100 1.04659 3.05695 0.95854 3.10613 -1.16670 3.08438 -1.11416 0.98689 0.95189 3.03653 -1.14561 -1.10132 0.98332 3.08436 2.77581 1.57139 -1.14640 0.67457 -0.52986 3.03554 -1.42026 -2.62468 0.94072 -0.02946 -2.69701 2.67454 0.00699 -0.96449 1.13839 -3.05353 -3.10548 -1.00260 1.08867 1.15952 -3.02078 -0.92952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.009080 0.002224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.351191e-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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 13 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 12 17 16 19 10 14 7 9 14 10 14 15 8 10 11 13 23 24 12 25 26 20 27 28 17 29 18 21 30 16 31 32 19 33 34 35 22 38 39 36 37 40 41 42 43 44 45 46 47 48 1.5157 1.5113 1.5079 1.5156 1.2572 1.2595 1.4915 1.4655 1.386 1.3988 1.4354 1.4691 1.559 1.5477 1.5653 1.5532 1.1097 1.1082 1.5214 1.1046 1.1077 1.5412 1.1065 1.1059 1.4964 1.0974 1.557 1.5477 1.1114 1.5245 1.1042 1.1039 1.4968 1.0983 1.0981 1.0961 1.5441 1.1098 1.1099 1.0961 1.0966 1.1046 1.1041 1.1055 1.1041 1.1035 1.1063 1.1068 1.1044 1.1054 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 10 10 14 5 5 5 8 8 10 7 7 7 13 13 23 5 5 5 12 12 25 3 3 6 7 7 7 20 20 27 1 1 9 9 17 8 8 8 18 18 21 4 4 5 6 6 6 16 16 31 2 2 15 15 19 1 1 12 12 34 13 13 13 22 22 38 2 2 16 16 36 11 11 11 40 40 41 13 13 13 43 43 44 18 18 18 46 46 47 5 5 5 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 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 14 14 14 15 15 8 10 11 10 11 11 13 23 24 23 24 24 12 25 26 25 26 26 6 7 7 20 27 28 27 28 28 9 29 17 29 29 18 21 30 21 30 30 5 6 6 16 31 32 31 32 32 15 33 19 33 33 34 35 34 35 35 22 38 39 38 39 39 36 37 36 37 37 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 125.9821 112.871 121.1439 111.7954 125.0631 123.1349 113.4396 101.304 112.2646 112.2164 108.959 108.4245 118.6431 107.1635 106.156 108.7409 109.1609 106.3169 114.2914 109.0912 107.5621 109.2501 108.1063 108.378 126.1383 126.496 107.345 115.1749 106.6895 107.7118 109.6588 109.5605 107.7713 116.4099 113.4189 120.4387 115.6366 118.5035 108.3301 112.8932 108.7023 111.4475 107.3443 107.9457 128.0863 125.3299 106.579 111.88 108.7266 107.5268 109.2063 110.1794 109.2702 114.355 113.8694 120.7506 115.6576 118.9986 114.5299 115.0085 119.3795 119.5228 115.7112 114.6373 108.8374 108.5869 109.5396 108.7085 106.1927 115.0968 114.5313 118.4981 119.4296 116.5248 111.5804 109.8265 111.8011 107.2211 108.5212 107.7082 110.9987 112.1137 110.7935 106.8729 108.1492 107.7219 111.0476 111.9528 110.8165 107.7506 107.728 107.3543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 14 14 14 7 7 7 14 14 14 7 7 9 9 14 14 15 15 10 10 15 15 10 10 10 14 14 14 5 5 5 10 10 10 11 11 11 5 5 8 8 11 11 5 5 5 8 8 8 10 10 10 7 7 7 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 9 9 29 29 8 8 8 21 21 21 30 30 30 8 8 8 18 18 18 30 30 30 6 6 6 31 31 31 32 32 32 15 15 33 33 13 13 13 38 38 38 39 39 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 10 10 10 10 14 14 14 14 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 22 22 8 10 11 8 10 11 12 25 26 12 25 26 4 6 4 6 3 7 3 7 4 5 4 5 16 31 32 16 31 32 13 23 24 13 23 24 13 23 24 3 6 3 6 3 6 20 27 28 20 27 28 20 27 28 18 21 30 18 21 30 18 21 30 1 17 29 1 17 29 1 17 29 40 41 42 40 41 42 40 41 42 34 35 34 35 22 38 39 22 38 39 22 38 39 43 44 45 43 44 45 43 44 45 2 19 33 2 19 33 2 19 33 36 37 36 37 46 47 48 46 47 48 46 47 56.1442 176.6038 -67.9216 -123.2276 -2.7679 112.7067 92.855 -29.7592 -147.1132 -87.8213 149.5644 32.2105 -179.4515 1.3118 1.1425 -178.0942 178.8587 -2.7111 -0.2295 178.2007 -178.2963 0.9673 0.8125 -179.9239 -81.7153 38.9793 157.1758 99.2957 -140.0097 -21.8131 42.2188 -81.2751 165.4211 -71.8513 164.6548 51.3509 168.0634 44.5696 -68.7343 -178.389 3.188 -57.0687 124.5083 63.3267 -115.0963 -59.5487 178.5136 63.0303 173.9297 51.992 -63.4913 51.5292 -70.4085 174.1082 -169.1909 66.8894 -52.8501 -46.481 -170.4007 69.8598 69.1115 -54.8082 -174.5477 -86.4061 -155.8448 50.5265 36.1217 -33.317 173.0543 153.8668 84.4282 -69.2005 57.9996 176.7534 -63.7445 178.3231 -62.9231 56.5791 -63.5847 55.169 174.6712 1.725 -151.2718 154.6153 1.6185 172.137 -64.8218 50.3662 -63.0813 59.9599 175.1479 54.9206 177.9618 -66.8502 176.7168 -63.8407 56.5411 54.5305 173.973 -65.6452 -63.1089 56.3336 176.7154 159.1545 90.1334 -65.5931 38.7391 -30.282 173.9915 -81.2847 -150.3058 53.9677 -1.7024 -154.5416 153.2309 0.3917 -55.2582 65.2269 -174.9515 -177.9209 -57.4358 62.3858 66.4463 -173.0685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:22,20,21,18,11,8,15,9,19,17,13,16,12,10,14,7,6,5,3,4,2,1/CRV:14.3,15.3,19.1,20.1/rA:48OOO1O1NNCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s3s6s7;s7;s1s9;s8;s4s5s6;s6;s2s15;s1s12;s13;s2s16;s11;s13;s18;s8;s8;s9;s9;s11;s11;s12;s13;s15;s15;s16;s17;s17;s19;s19;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.110329 0.000000 6.395411 4.240452 0.000000 4.485909 4.933950 4.600130 0.000000 3.431102 5.728014 3.481593 2.347013 0.000000 5.323969 3.643305 2.329452 2.332844 2.233143 0.000000 4.214624 5.683867 2.440437 3.566069 1.460210 2.368113 0.000000 5.076610 6.788269 3.027075 4.554535 2.483831 3.428203 1.526733 0.000000 2.461087 7.035854 4.863843 2.940838 1.451995 3.631078 2.565479 3.170319 0.000000 5.357078 4.310166 1.225022 3.463195 2.291413 1.377204 1.531967 2.498102 3.711779 0.000000 3.880874 6.160867 3.029160 4.553764 2.483515 3.423124 1.526647 2.533654 3.170809 2.498451 0.000000 1.433261 7.196705 5.712132 3.116362 2.427586 4.264514 3.586585 4.507809 1.490900 4.555588 3.761247 0.000000 5.642097 7.122373 3.842254 4.335086 2.821180 3.653534 2.569066 1.541336 3.329217 3.193846 3.897175 4.797583 0.000000 4.286553 4.664552 3.464326 1.225143 1.401681 1.382282 2.386296 3.460415 2.514104 2.281852 3.459393 3.061768 3.491501 0.000000 6.555296 2.461017 2.937330 2.940161 3.635631 1.449795 3.773438 4.729007 4.968961 2.498818 4.719094 5.446149 4.799185 2.503307 0.000000 6.731831 1.433254 3.601237 3.565005 4.382249 2.425799 4.522741 5.731666 5.640633 3.305826 5.068765 5.773795 6.053430 3.288971 1.490890 0.000000 1.433482 8.613087 7.171340 4.359548 3.841498 5.748202 4.943345 5.666304 2.606539 6.026116 4.979764 1.501187 5.862973 4.496006 6.899418 7.191427 0.000000 6.422710 8.632869 5.148242 5.712531 4.149200 5.196014 3.858540 2.506589 4.270601 4.646894 4.938144 5.754017 1.543153 4.961650 6.319430 7.592413 6.559716 0.000000 7.258278 1.433435 3.472301 4.822406 5.100046 3.262113 4.863628 6.077973 6.405361 3.598358 5.054792 6.530903 6.697074 4.303657 2.606425 1.501135 7.959608 8.194909 0.000000 3.623168 5.547739 3.534566 4.341930 2.887319 3.452843 2.514187 3.877940 3.559580 2.960011 1.516616 3.571162 5.059140 3.451175 4.533368 4.446969 4.803325 6.253549 4.345464 0.000000 6.790149 6.444098 3.536293 4.449833 3.554330 3.418090 3.259537 2.542747 4.418371 3.139820 4.703266 5.781726 1.531680 3.670926 4.168640 5.578532 6.979452 2.543453 6.262723 5.702940 0.000000 7.303204 9.366382 6.283487 6.163998 5.076109 6.005436 5.088606 3.894592 5.064143 5.725788 6.299776 6.494591 2.569075 5.659648 6.968110 8.341142 7.162867 1.522417 9.124043 7.511104 3.066032 0.000000 4.744496 7.722138 3.949145 5.171535 2.924211 4.334884 2.132765 1.098703 3.145461 3.421340 2.612010 4.438321 2.150108 4.149637 5.705073 6.613287 5.385350 2.542409 6.913880 4.051184 3.452945 4.003787 0.000000 6.015165 6.825594 2.718914 5.360410 3.406588 3.832235 2.178498 1.097682 4.235950 2.667016 2.906388 5.516293 2.182227 4.205941 4.963009 5.949022 6.706153 2.891744 6.089456 4.285664 2.698268 4.303303 1.750452 0.000000 2.527710 7.779157 5.081032 3.993409 2.097311 4.315427 2.643929 2.886303 1.094651 4.061311 2.984718 2.158363 3.257584 3.403166 5.730725 6.426555 2.905499 3.897980 7.029753 3.695843 4.594280 4.852603 2.496326 3.928456 0.000000 3.220565 7.420383 5.417292 2.884217 2.060735 3.974029 3.264314 3.571819 1.095747 4.247677 4.144135 2.102696 3.231252 2.756878 5.194815 6.031759 2.876526 4.041108 6.976227 4.590526 4.248468 4.517605 3.614615 4.658777 1.774183 0.000000 4.902277 6.310367 2.820063 5.439770 3.422657 3.936356 2.169161 2.792216 4.207354 2.755897 1.096834 4.857140 4.292105 4.280090 5.090692 5.409028 6.048696 5.224352 5.130656 2.143572 4.948972 6.669613 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3.446689 3.929860 2.149451 1.108232 4.278783 2.701133 2.797619 5.300295 2.184173 4.298608 5.123531 5.982458 6.192770 2.822918 6.133174 4.186333 2.784599 4.294163 1.775015 0.000000 2.682419 8.053946 5.226094 3.918074 2.103983 4.321310 2.768650 2.816415 1.104590 4.143851 3.389625 2.154714 3.086266 3.331978 5.725126 6.601201 2.737227 3.881976 7.458875 4.347149 4.351947 4.749012 2.469113 3.894458 0.000000 3.459469 7.436923 5.588766 2.605103 2.086696 3.939857 3.445784 3.937307 1.107683 4.356822 4.326572 2.142195 3.846371 2.595322 5.100910 6.017163 3.064840 4.932224 7.158256 4.838700 4.650519 5.474674 3.994568 5.016601 1.794047 0.000000 4.168700 6.653132 2.935652 5.523153 3.456413 3.986381 2.160871 2.661376 4.280639 2.804193 1.106469 4.611285 4.194710 4.322840 5.185928 5.445850 5.504982 5.032253 5.408558 2.178737 4.853071 6.530873 2.750247 2.464465 4.205618 5.294557 0.000000 2.414958 7.381597 4.147303 4.981767 2.789539 4.247950 2.174090 2.774363 3.030347 3.472804 1.105919 3.055536 4.166810 3.966781 5.632464 5.980810 3.756398 4.988704 6.321642 2.177062 5.209164 6.380799 2.390002 3.218256 2.911583 4.133346 1.787261 0.000000 2.196264 7.161988 5.905037 3.219181 2.799606 4.355026 3.893071 4.999618 2.227875 4.745324 3.869738 1.097358 5.632367 3.196462 5.425985 5.685106 2.238478 6.794568 6.689528 3.611180 6.437531 7.692556 4.910006 5.891662 3.112188 2.612468 4.971059 3.600653 0.000000 4.999547 7.618576 4.521716 4.114963 2.690836 3.912837 2.880918 2.180543 2.840414 3.668132 4.233550 4.331554 1.111409 3.414387 5.112382 6.383877 5.143769 2.165924 7.184038 5.399582 2.165794 2.791979 2.566338 3.092935 2.436389 2.917647 4.694239 4.272634 5.023179 0.000000 7.409892 2.652878 2.771589 3.887977 4.305669 2.102201 4.163239 4.983816 5.686330 2.728546 5.168208 6.588273 5.067238 3.356681 1.104244 2.156623 8.055591 6.493402 2.732059 5.139772 4.117744 7.220935 6.022093 5.029799 6.271686 5.806074 5.421188 6.126496 6.373485 5.273490 0.000000 6.946050 2.985874 3.990988 2.569469 3.938035 2.086502 4.421288 5.446691 5.076730 3.380355 5.469206 5.853250 5.410030 2.625172 1.103858 2.168780 7.321459 6.931431 3.489382 5.263760 4.710153 7.519828 6.355815 5.833983 5.881470 4.940831 6.044893 6.254230 5.467531 5.237620 1.800669 0.000000 6.582228 2.195491 4.256593 3.537276 4.490499 2.865857 4.777994 6.207506 5.614409 3.807694 5.104111 5.794080 6.764075 3.434210 2.231658 1.098297 7.243612 8.301432 2.245117 4.206315 6.410428 9.221087 6.938199 6.485683 6.531870 5.815101 5.675604 5.940720 5.111511 6.678966 3.115463 2.552493 0.000000 2.206359 9.879270 7.470951 5.457689 4.202129 6.427679 4.975715 5.185483 2.828448 6.377896 4.967850 2.248874 5.575471 5.246093 7.762745 8.376034 1.098098 6.063562 9.280720 5.526587 6.897143 6.767404 4.522647 6.168196 2.557940 3.165316 5.836654 4.102022 3.171823 4.875622 8.489837 7.822075 8.022689 0.000000 2.210499 9.710585 7.982723 5.522141 4.748625 6.721085 5.650469 6.294958 3.564466 6.867370 5.376856 2.248845 6.877381 5.515404 7.909419 8.226785 1.096112 7.614245 9.155393 5.413222 8.039325 8.403132 5.768280 7.230411 3.809695 3.866982 6.349980 4.609291 2.560400 6.186421 8.795900 7.933356 7.651864 1.857859 0.000000 7.876253 2.215316 2.801956 5.544670 5.465268 3.456234 4.869382 5.860759 6.904522 3.418003 5.162660 7.446407 6.509739 4.816773 2.820854 2.237722 8.874832 7.833210 1.096097 4.717009 5.818212 8.877537 6.769546 5.580569 7.461142 7.346680 5.105955 6.257724 7.133850 6.932163 2.539792 3.812242 3.164935 9.464975 9.534416 0.000000 7.793388 2.208968 4.092562 5.779755 5.943933 4.180968 5.572512 6.849958 7.245812 4.375043 5.501619 7.422290 7.682372 5.248155 3.579517 2.248523 8.811288 9.079592 1.096584 4.544016 7.227724 10.195392 7.603164 6.715933 7.954778 7.717201 5.608146 6.513089 6.886690 7.946346 3.809155 4.396172 2.568058 9.575878 9.284431 1.864801 0.000000 6.821064 9.061403 5.011252 6.886649 5.075501 5.792282 4.302141 2.781671 5.454456 4.884691 5.205245 6.728908 2.184427 5.908422 6.872910 8.044944 7.330508 1.109788 8.346734 6.671612 2.796444 2.182265 2.969475 2.627537 4.734268 5.860474 4.984584 5.287546 7.525996 3.082744 6.617826 7.324956 8.606625 6.923781 8.426564 7.722704 9.079120 0.000000 5.638353 9.542727 5.637365 6.476646 4.534017 5.909583 4.096700 2.656719 4.442239 5.151694 4.876960 5.606984 2.181230 5.611532 7.191486 8.329921 5.942458 1.109898 8.830804 6.366663 3.512256 2.171559 2.281703 3.076243 3.508116 4.848333 4.927068 4.613919 6.544477 2.526194 7.203503 7.532805 8.683246 5.382497 7.025117 8.392038 9.487754 1.774964 0.000000 3.068685 5.661180 4.119199 3.838208 2.803502 3.380535 2.889505 4.338700 3.413669 3.311260 2.201745 2.998125 5.479813 3.128886 4.395539 4.240398 4.190119 6.742885 4.749075 1.104595 6.036949 7.979231 4.482587 4.799748 4.074572 4.232784 3.108285 2.561347 2.653197 5.374998 5.204091 4.944288 3.848710 5.019204 4.673648 5.105528 4.757674 7.119081 6.638068 0.000000 3.651521 6.484513 4.394536 5.530654 4.088372 4.574707 3.562024 4.721120 4.677445 4.012979 2.179111 4.227433 6.143618 4.650826 5.556111 5.239170 5.078481 7.186067 5.261704 1.104085 6.781260 8.596023 4.696424 4.862337 5.018944 5.661875 2.532532 2.480682 4.123393 6.291969 6.156814 6.314624 5.010251 5.816289 5.547850 5.430897 5.047539 7.345738 6.976588 1.777994 0.000000 4.573512 4.772393 2.969731 4.621210 3.541541 3.162881 2.936989 4.304149 4.611809 2.695616 2.205205 4.604418 5.555365 3.672556 3.927593 3.560033 5.820186 6.812900 3.532380 1.105510 5.804789 8.146926 4.700092 4.356683 5.117424 5.436846 2.522315 3.108275 4.374120 5.776772 4.464172 4.796791 3.535013 6.524640 6.402804 3.684833 3.483677 6.927419 6.883563 1.793903 1.784287 0.000000 7.358834 7.367419 4.555869 5.230485 4.476305 4.424921 4.301110 3.541905 5.132823 4.211452 5.783190 6.634184 2.199813 4.588852 5.069950 6.524567 7.613436 2.782555 7.148272 6.855920 1.104100 2.766170 4.354192 3.790083 4.932443 5.060330 5.934737 6.182010 7.128807 2.533672 4.722295 5.175637 7.154973 7.402084 8.631511 6.655872 8.107276 3.097553 3.819033 6.997513 7.834766 6.855426 0.000000 6.428508 5.708388 3.064574 3.885506 3.229054 2.678578 3.037528 2.897223 4.268740 2.583621 4.552582 5.653563 2.213340 3.091875 3.357084 4.777987 6.862251 3.536235 5.436650 5.383815 1.103460 4.113128 3.926082 3.190900 4.378664 4.333625 4.804785 5.156342 5.954888 2.506032 3.112320 3.609206 5.406369 6.902170 7.825230 5.034359 6.379771 3.835313 4.368782 5.500214 6.422493 5.259810 1.773104 0.000000 7.146312 6.746412 3.239496 5.555322 4.360939 4.007498 3.615127 2.821471 5.326779 3.308320 4.882979 6.690238 2.198893 4.595486 4.700227 5.949484 7.747512 2.869258 6.231695 5.981611 1.106332 3.590093 3.784869 2.566089 5.117396 5.600330 4.751184 5.457901 7.155634 3.095628 4.205411 5.179277 6.698454 7.659002 8.787739 5.558999 7.118474 2.650908 3.838360 6.381844 6.882264 5.852703 1.789968 1.784603 0.000000 6.990269 9.870904 6.704866 6.370595 5.236144 6.350401 5.351181 4.224574 5.042226 6.074104 6.576994 6.433175 2.848790 5.886522 7.374659 8.763924 6.843609 2.199341 9.535678 7.878637 3.484580 1.106845 4.301515 4.821250 4.365929 4.868743 6.856750 6.450139 7.252614 2.576652 7.342339 7.372282 9.133637 6.218608 7.853504 9.166299 10.369459 3.109579 2.565842 7.895220 8.692218 8.283351 3.040104 4.265670 4.194782 0.000000 8.036692 9.536954 6.280917 6.922330 5.817289 6.367723 5.597838 4.367222 6.045395 5.954527 6.892141 7.515328 2.937526 6.297182 7.199809 8.622836 8.142491 2.208907 9.206564 8.208837 2.885406 1.104446 4.740041 4.594937 5.471868 5.981495 6.951836 7.003286 8.245447 3.225795 6.901233 7.304769 9.190980 7.642617 9.194761 8.667254 10.109274 2.531877 3.105247 8.395895 9.062008 8.409212 2.213013 3.853309 3.235309 1.786140 0.000000 7.903999 10.840873 7.216091 7.838265 6.385896 7.409367 6.123180 4.707519 6.305570 6.840714 7.166662 7.629075 3.559685 7.167528 8.450782 9.794231 7.949930 2.195316 10.352602 8.611490 4.159160 1.105392 4.665881 4.967596 5.477606 6.354742 7.188107 7.024878 8.521985 3.783087 8.267914 8.616847 10.268173 7.267292 8.996659 9.828132 11.161633 2.546994 2.475992 8.828363 9.321941 8.996942 3.787853 5.174014 4.453854 1.786646 1.780449 0.000000 0.3169290 0.2134132 0.1607894 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= 261 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15169 LenP2D= 47629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.46D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1033.76759203400 -1033.63726327786 0.130328756138 -1034.09843998323 -0.461176705363 -1034.11375063881 -0.015310655582 -1034.21290001520 -0.099149376391 -1034.27892425224 -0.066024237041 -1034.27944239827 -0.000518146026 -1034.27965026959 -0.000207871321 -1034.27967165485 -0.000021385259 -1034.28004167329 -0.000370018443 -1034.28004269414 -0.000001020852 -1034.28004023814 0.000002456004 -1034.28004427683 -0.000004038691 -1034.28004437895 -0.000000102116 -1034.28004438047 -0.000000001526 -1034.28004438056 -0.000000000083 -1034.28004438061 -0.000000000060 -1034.28004438 17 1.031138437925e+03 -6.494702254485e+03 2.388517012693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. 1.57776672e+00 2.41100864e-01 -1.67359497e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007352352 0.028250717 -0.059635646 -0.051080950 -0.022080908 0.028141556 -0.026912746 -0.030335569 -0.026568924 -0.005905110 0.020760449 0.048649574 -0.004852774 0.001278730 0.000327540 -0.013844408 -0.012951370 -0.002975111 -0.008196974 -0.006993688 0.003929864 0.015084996 0.001978183 0.006897723 -0.005128042 -0.013184732 0.019302556 0.016464555 0.013282448 -0.000346235 -0.001643968 0.006897452 -0.001902296 0.005018349 -0.002671336 0.021051023 0.005268327 -0.014604637 -0.006696545 0.035616851 0.005672048 -0.031968698 0.006952559 -0.007952288 0.006061039 0.018425507 0.009828403 -0.009369619 0.006629223 -0.007347821 0.029522124 -0.002042783 -0.001072301 0.000745756 0.020156756 0.013147083 -0.021181928 -0.008889296 0.009986621 -0.010976746 0.002521689 -0.006014463 0.003443953 0.004240754 -0.004179187 0.000225431 0.005534785 0.003572111 -0.004215822 -0.005449139 -0.002467714 -0.002125532 0.001764722 0.001557602 -0.004064563 0.007669127 -0.003527551 0.006979339 -0.000136863 -0.006706256 -0.002295069 0.008076751 0.000263956 -0.000168711 -0.011091547 0.001927228 -0.000016831 -0.001082039 0.010749475 0.003535835 -0.002343714 -0.003675448 -0.003503901 0.002910512 -0.000740897 0.005980762 -0.004649425 0.010607884 0.006443775 0.011634809 -0.002031500 -0.001905976 -0.002777491 0.009788622 0.003309520 0.003066486 -0.009325742 -0.005657356 -0.007433345 0.008646535 -0.002249540 -0.000829780 -0.004761373 -0.006758945 0.002766337 0.006248814 -0.004805806 0.003481740 0.003161852 0.005914058 -0.001622450 0.004557105 -0.004520982 -0.006845721 -0.003208104 0.001715968 0.004071553 -0.003348963 0.005210878 -0.009045564 0.004494130 0.000460764 -0.001939950 -0.004668956 -0.005001672 -0.000160244 0.004366470 0.006616023 -0.003095796 -0.005075790 0.003863074 0.006996083 -0.002097323 0.000584320 0.059635646 0.012793703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1034.31722041074 -1034.31723587608 -0.000015465343 -1034.31723560160 0.000000274485 -1034.31723597659 -0.000000374987 -1034.31723599532 -0.000000018731 -1034.31723600332 -0.000000008002 -1034.31723600416 -0.000000000846 -1034.31723600420 -0.000000000032 -1034.31723600423 -0.000000000035 -1034.31723600 9 1.029374861204e+03 -6.401966086543e+03 2.343478115579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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 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 -18.789642 -18.774651 -18.761511 -18.754699 -14.061602 -14.048804 -10.040654 -10.020377 -9.973738 -9.973440 -9.967034 -9.961961 -9.960895 -9.950935 -9.947090 -9.911737 -9.910787 -9.906833 -9.898720 -9.888810 -9.887680 -9.884234 -0.994908 -0.977440 -0.965355 -0.962153 -0.905542 -0.860287 -0.757042 -0.733527 -0.714548 -0.677885 -0.673782 -0.647929 -0.623529 -0.616287 -0.604528 -0.584215 -0.574942 -0.559435 -0.550749 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22.599918 22.602021 22.604787 22.615286 22.637986 22.662583 22.664280 22.692340 22.701305 31.503758 31.552635 41.459023 41.482205 41.546848 41.581867 29.118520 29.118586 29.116710 29.117557 22.043373 22.044808 15.957786 15.954790 15.957120 15.958105 15.957401 15.957260 15.957439 15.957152 15.957315 15.959251 15.956335 15.956859 15.958355 15.956697 15.957421 15.956338 2.172778 2.308943 2.590982 2.332029 2.316456 2.001602 1.474876 1.429981 1.510160 1.810405 1.429712 1.479298 1.901790 1.701989 1.793066 1.604004 1.486074 1.411869 1.491342 1.449024 1.406290 1.258067 1.257200 1.245866 1.267796 1.296984 1.489758 1.405952 1.163688 1.244181 1.099840 1.652947 1.232786 1.488374 1.420055 1.387003 1.631811 1.489932 1.444226 1.542503 1.283202 1.366482 1.277828 1.658615 1.779048 1.511987 1.202892 1.200497 1.261466 1.201661 1.134672 1.779799 1.262406 1.150628 1.436289 1.770020 2.203126 2.231263 2.202585 2.374338 2.127875 2.273933 2.210285 2.285175 2.058805 2.060666 2.104013 2.012622 1.254233 1.359782 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2.862506 2.790785 2.860204 3.010369 2.944768 2.927429 2.877340 3.059224 3.074737 2.944692 2.762133 2.855774 2.830141 2.765456 2.603775 2.721367 2.878433 2.780711 2.724705 2.705644 2.698333 2.675187 2.694003 2.729001 2.755207 2.806430 2.856830 2.699520 2.713178 2.893574 2.692225 2.739067 2.722674 2.807101 2.994730 2.833444 2.829687 2.998090 2.939393 3.201141 3.168131 3.937231 4.372938 4.954939 4.831852 5.177490 5.211604 57.403784 57.408663 57.411358 57.410020 57.413674 57.395504 57.396585 57.403998 57.394884 57.392011 57.378684 57.399563 57.385494 57.385046 57.387059 57.387631 80.072126 80.074091 105.850092 105.848518 105.843481 105.839429 1.029374861204D+03 PT11005.700S 2017-06-19T11:44:29.000+02:00 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264061 -0.255460 -0.189451 -0.226464 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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 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0.01590 0.03595 0.07316 0.03094 0.02307 -0.01062 0.00102 -0.00257 -0.00026 -0.00031 -0.00179 -0.00605 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 N 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 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 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 N 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 1.13274 0.85896 0.97679 0.96699 1.12037 1.25118 0.93233 0.34387 0.43412 0.28150 1.13276 0.85892 0.97992 0.96535 1.03512 1.28268 0.98126 0.33195 0.44861 0.28109 1.13251 0.85914 0.97361 0.86094 1.20994 1.03383 1.13492 0.38068 0.30543 0.32606 1.13251 0.85919 0.97310 0.85146 1.23875 1.11506 1.02967 0.41841 0.37982 0.25214 1.15913 0.83106 0.80657 0.76109 0.99450 1.10994 0.99130 0.13824 0.33020 0.11458 1.15920 0.83094 0.82046 0.73534 0.99976 1.07746 1.01222 0.17442 0.29592 0.10197 1.17441 0.81378 0.73204 0.54871 0.88998 0.85434 0.80393 0.01056 0.00472 -0.10281 1.17431 0.81407 0.72126 0.67273 0.87316 0.88597 0.89747 0.12993 0.14959 0.16773 1.17427 0.81421 0.73497 0.66075 0.84697 0.85416 0.96035 0.12575 0.06296 0.18819 1.17452 0.81389 0.78597 0.29483 0.87849 0.79127 0.81727 0.11417 0.13590 0.09741 1.17429 0.81413 0.72238 0.65523 0.90988 0.88711 0.86206 0.14479 0.09600 0.13088 1.17445 0.81403 0.76742 0.51268 0.93277 0.90515 0.71978 0.10538 0.03074 0.06125 1.17434 0.81410 0.72259 0.56591 0.86121 0.86975 0.87487 0.01057 0.01776 0.06219 1.17445 0.81435 0.79037 0.11717 0.84099 0.81000 0.85784 0.17033 0.14739 0.06759 1.17428 0.81420 0.73738 0.65547 0.77096 0.93772 0.94906 0.03528 0.15854 0.18500 1.17443 0.81408 0.76685 0.50394 0.75798 0.92054 0.88242 -0.00026 0.13770 0.04209 1.17440 0.81423 0.76273 0.61294 0.90867 0.95701 0.73051 0.11356 0.18961 0.09565 1.17432 0.81423 0.72339 0.62756 0.86870 0.89768 0.88126 0.10817 0.14829 0.13028 1.17441 0.81422 0.76599 0.61342 0.83975 0.95678 0.79646 0.13046 0.20552 0.06419 1.17422 0.81431 0.72142 0.71124 0.88478 0.90250 0.92596 0.16979 0.18192 0.23339 1.17423 0.81429 0.72218 0.72437 0.89757 0.89373 0.92069 0.17600 0.19181 0.23170 1.17425 0.81435 0.72362 0.69149 0.90762 0.90824 0.88745 0.21741 0.21379 0.17713 0.51289 0.28421 0.50878 0.24529 0.51118 0.25919 0.50456 0.24889 0.51119 0.26218 0.50989 0.24076 0.51426 0.21811 0.51792 0.28502 0.50670 0.25140 0.50630 0.23628 0.51526 0.23654 0.51326 0.27012 0.51263 0.25665 0.51039 0.24154 0.51383 0.26755 0.51310 0.28514 0.51504 0.29344 0.51221 0.26174 0.50960 0.26330 0.51165 0.25809 0.51226 0.26478 0.51577 0.25095 0.50907 0.27192 0.51060 0.28084 0.51225 0.26676 0.51078 0.27016 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.298864 -0.297654 -0.217076 -0.250091 -0.236609 -0.207678 0.270328 -0.486217 -0.422580 0.096274 -0.396762 -0.023643 0.026715 0.209526 -0.417884 0.000226 -0.359306 -0.373863 -0.361198 -0.719515 -0.746561 -0.715355 0.202896 0.245929 0.229622 0.246551 0.226631 0.249350 0.267631 0.197061 0.241896 0.257427 0.248204 0.216620 0.230719 0.248077 0.218620 0.201759 0.191512 0.226049 0.227105 0.230268 0.222951 0.233289 0.219015 0.208560 0.220992 0.219056 0.00000 2.01324205e+00 5.94134068e-01 -2.01035179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1172 1.5101 -0.5110 5.3597 -140.2293 -129.9883 -142.5502 -3.4500 10.6088 1.0862 -2.6401 7.6010 -4.9609 -3.4500 10.6088 1.0862 113.0557 40.3311 -29.6849 14.3780 49.7056 -29.3876 -3.3726 -3.5881 28.6705 24.7720 -5865.9119 -3138.6046 -1264.8809 -39.7665 255.7564 122.2143 165.9446 2.5265 10.5410 -1351.3183 -1073.0397 -785.1815 85.2294 53.6034 10.2308 0 -1034.317236 4.8E-9 2.676E-5 -1.9628134,5.6511302,-3.6883168,-2.5649877,7.8873757,0.8075909 C01 [X(C16H26N2O4)] 2.013242 0.5941341 -0.2010352 @ 0.000015289 0.000019064 0.000110668 0.000084746 0.000032688 -0.000091227 -0.000023543 0.000009565 -0.000021129 -0.000013988 0.000033248 0.000043462 -0.000025828 -0.000003595 -0.000044272 0.000008054 0.000040602 0.000037726 0.000019095 0.000057665 -0.000025364 -0.000004949 -0.000009270 0.000018167 -0.000027876 -0.000008611 0.000004678 0.000037292 -0.000086197 0.000032011 -0.000001484 -0.000003940 0.000028095 0.000046409 0.000011399 -0.000056454 0.000037260 -0.000015389 0.000011148 0.000009753 -0.000041752 -0.000052385 -0.000003271 -0.000018480 0.000027004 -0.000068994 0.000028949 0.000024575 -0.000051793 -0.000053391 -0.000091788 0.000005095 -0.000008002 0.000011674 -0.000032792 -0.000029365 0.000072213 -0.000004420 0.000034848 -0.000021080 -0.000013467 -0.000006515 0.000010060 0.000012561 0.000000920 0.000002386 -0.000005119 -0.000002525 0.000009644 -0.000000329 -0.000005104 -0.000009438 0.000015077 -0.000004187 0.000007876 -0.000019657 0.000016027 -0.000003640 0.000003184 -0.000002289 -0.000010512 -0.000000130 0.000005933 -0.000007877 -0.000004053 -0.000000240 0.000015611 -0.000000618 0.000008416 0.000006962 -0.000006277 -0.000000756 -0.000021670 0.000009913 -0.000013559 -0.000011075 -0.000000854 -0.000005271 -0.000002308 0.000002880 0.000019580 0.000007104 0.000001062 0.000014091 -0.000008654 0.000001192 -0.000005233 -0.000006794 -0.000001659 -0.000008241 -0.000015912 0.000002120 -0.000000489 0.000002905 -0.000002929 0.000002963 0.000007203 0.000002877 -0.000007233 -0.000010217 -0.000003737 -0.000012884 0.000000557 0.000003235 -0.000009360 0.000001154 -0.000001878 0.000007939 -0.000003132 0.000003589 0.000003837 -0.000001829 -0.000003186 -0.000000860 0.000004716 -0.000000761 0.000006032 0.000006285 0.000003478 0.000005742 0.000004300 -0.000000569 0.000003230 0.000008574 284.1821999999998 AuxInfo=1/0/N:22,20,21,18,11,8,15,9,19,17,13,16,12,10,14,7,6,5,3,4,2,1/CRV:14.3,15.3,19.1,20.1/rA:48OOO1O1NNCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s3s6s7;s7;s1s9;s8;s4s5s6;s6;s2s15;s1s12;s13;s2s16;s11;s13;s18;s8;s8;s9;s9;s11;s11;s12;s13;s15;s15;s16;s17;s17;s19;s19;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000092378 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:22,20,21,18,11,8,15,9,19,17,13,16,12,10,14,7,6,5,3,4,2,1/CRV:14.3,15.3,19.1,20.1/rA:48OOO1O1NNCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s3s6s7;s7;s1s9;s8;s4s5s6;s6;s2s15;s1s12;s13;s2s16;s11;s13;s18;s8;s8;s9;s9;s11;s11;s12;s13;s15;s15;s16;s17;s17;s19;s19;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27632.inp" -scrdir="/scratch/" chk=000092378-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 000092378 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000166 0.000048 0.104795 0.024936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.340737e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1994.7957935325 272 632 272 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 48 48 48 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 0 284.1821999999998 AuxInfo=1/0/N:22,20,21,18,11,8,15,9,19,17,13,16,12,10,14,7,6,5,3,4,2,1/CRV:14.3,15.3,19.1,20.1/rA:48OOO1O1NNCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s3s6s7;s7;s1s9;s8;s4s5s6;s6;s2s15;s1s12;s13;s2s16;s11;s13;s18;s8;s8;s9;s9;s11;s11;s12;s13;s15;s15;s16;s17;s17;s19;s19;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.459603 0.000000 6.101818 4.427767 0.000000 4.907416 5.095316 4.708836 0.000000 3.351237 5.950737 3.579466 2.379291 0.000000 5.319212 3.808185 2.368825 2.395319 2.262022 0.000000 3.801210 5.901374 2.508155 3.621799 1.491451 2.375468 0.000000 4.472973 7.080095 3.137128 4.702757 2.550434 3.545839 1.558996 0.000000 2.581306 7.264964 4.986594 2.932779 1.465506 3.665450 2.634485 3.224711 0.000000 5.116237 4.518055 1.257236 3.550970 2.350509 1.398753 1.547744 2.578889 3.789036 0.000000 3.256203 6.381492 3.108837 4.603251 2.538467 3.423328 1.565339 2.542923 3.299967 2.525318 0.000000 1.515675 7.714309 5.815711 3.575556 2.509320 4.501073 3.514692 4.345620 1.521375 4.656933 3.546705 0.000000 5.402004 7.483382 3.914988 4.715345 3.059295 3.912012 2.676642 1.553217 3.541085 3.322541 3.988290 4.954327 0.000000 4.411911 4.872340 3.557919 1.259491 1.386025 1.435385 2.398406 3.564076 2.483913 2.346863 3.469720 3.330317 3.799929 0.000000 6.649442 2.548268 2.990021 2.973711 3.672039 1.469097 3.806862 4.888015 4.998700 2.544749 4.734400 5.753333 5.088767 2.554189 0.000000 6.963545 1.507861 3.527845 3.785236 4.499133 2.480240 4.546244 5.838550 5.791574 3.303841 5.032173 6.210534 6.327840 3.458043 1.524494 0.000000 1.511349 9.197606 7.116796 4.958488 3.860284 5.964498 4.705028 5.238492 2.619283 6.005747 4.544902 1.496432 5.805776 4.786918 7.242853 7.693830 0.000000 6.192023 8.954892 5.137538 6.190898 4.452999 5.453148 3.976719 2.521475 4.634641 4.737880 5.015000 5.964139 1.556999 5.321546 6.607382 7.840868 6.523034 0.000000 7.659684 1.515580 3.417231 5.149535 5.395494 3.401698 5.049516 6.247359 6.767896 3.694516 5.273858 7.151173 6.915955 4.599668 2.626384 1.496792 8.596330 8.332743 0.000000 3.508979 5.696871 3.524706 4.525329 3.108227 3.478574 2.622591 3.955786 3.907848 2.982949 1.541184 3.721834 5.281452 3.584442 4.520122 4.363981 4.822689 6.457144 4.559107 0.000000 6.581832 6.714132 3.526372 4.744203 3.681052 3.606290 3.286130 2.584231 4.518557 3.186579 4.737675 5.961094 1.547717 3.897494 4.414221 5.782408 7.011471 2.565531 6.323372 5.817328 0.000000 7.280245 9.795957 6.329665 6.788909 5.441789 6.369126 5.251261 3.933892 5.466371 5.888026 6.428195 6.867937 2.610193 6.132607 7.382545 8.749205 7.347217 1.544136 9.362349 7.810199 3.141443 0.000000 3.931467 7.996689 4.077255 5.264204 2.950532 4.418467 2.164025 1.109714 3.166094 3.495230 2.610670 4.088535 2.179797 4.199297 5.829629 6.688269 4.697998 2.628115 7.101075 4.118201 3.521555 4.070134 0.000000 5.272286 7.088155 2.782195 5.503948 3.446687 3.929860 2.149451 1.108231 4.278782 2.701133 2.797619 5.300294 2.184173 4.298608 5.123531 5.982459 6.192770 2.822918 6.133174 4.186332 2.784598 4.294162 1.775014 0.000000 2.682419 8.053946 5.226095 3.918074 2.103983 4.321311 2.768650 2.816415 1.104590 4.143851 3.389626 2.154714 3.086266 3.331978 5.725127 6.601201 2.737227 3.881977 7.458876 4.347149 4.351947 4.749012 2.469113 3.894458 0.000000 3.459468 7.436924 5.588767 2.605103 2.086696 3.939857 3.445784 3.937306 1.107682 4.356822 4.326573 2.142194 3.846371 2.595322 5.100911 6.017164 3.064840 4.932224 7.158256 4.838700 4.650519 5.474674 3.994567 5.016601 1.794046 0.000000 4.168700 6.653132 2.935652 5.523153 3.456412 3.986382 2.160871 2.661376 4.280639 2.804193 1.106469 4.611285 4.194711 4.322840 5.185929 5.445850 5.504982 5.032253 5.408559 2.178737 4.853070 6.530873 2.750247 2.464464 4.205618 5.294557 0.000000 2.414958 7.381597 4.147303 4.981767 2.789539 4.247950 2.174090 2.774363 3.030347 3.472804 1.105919 3.055536 4.166810 3.966781 5.632464 5.980810 3.756398 4.988704 6.321642 2.177061 5.209164 6.380799 2.390001 3.218255 2.911583 4.133346 1.787261 0.000000 2.196264 7.161988 5.905037 3.219181 2.799606 4.355026 3.893071 4.999617 2.227875 4.745323 3.869738 1.097357 5.632367 3.196462 5.425985 5.685106 2.238478 6.794568 6.689528 3.611180 6.437531 7.692556 4.910006 5.891661 3.112188 2.612468 4.971058 3.600652 0.000000 4.999547 7.618577 4.521716 4.114962 2.690836 3.912837 2.880918 2.180543 2.840414 3.668132 4.233551 4.331554 1.111410 3.414386 5.112382 6.383877 5.143769 2.165924 7.184038 5.399582 2.165794 2.791979 2.566338 3.092934 2.436389 2.917647 4.694239 4.272634 5.023178 0.000000 7.409893 2.652879 2.771589 3.887977 4.305669 2.102201 4.163239 4.983816 5.686331 2.728546 5.168209 6.588273 5.067237 3.356682 1.104244 2.156623 8.055592 6.493402 2.732060 5.139773 4.117744 7.220935 6.022092 5.029799 6.271686 5.806074 5.421189 6.126496 6.373485 5.273490 0.000000 6.946050 2.985874 3.990989 2.569469 3.938035 2.086502 4.421288 5.446691 5.076730 3.380355 5.469206 5.853249 5.410030 2.625172 1.103858 2.168780 7.321459 6.931431 3.489382 5.263760 4.710152 7.519828 6.355814 5.833983 5.881470 4.940831 6.044893 6.254229 5.467531 5.237620 1.800669 0.000000 6.582228 2.195491 4.256593 3.537276 4.490499 2.865856 4.777994 6.207506 5.614409 3.807693 5.104111 5.794080 6.764075 3.434210 2.231657 1.098297 7.243612 8.301431 2.245117 4.206316 6.410427 9.221086 6.938199 6.485682 6.531870 5.815101 5.675605 5.940720 5.111511 6.678965 3.115463 2.552492 0.000000 2.206359 9.879270 7.470951 5.457689 4.202129 6.427679 4.975715 5.185482 2.828448 6.377895 4.967851 2.248874 5.575471 5.246092 7.762745 8.376034 1.098097 6.063562 9.280721 5.526587 6.897143 6.767404 4.522647 6.168195 2.557939 3.165315 5.836653 4.102022 3.171822 4.875621 8.489836 7.822074 8.022689 0.000000 2.210500 9.710585 7.982724 5.522141 4.748626 6.721086 5.650470 6.294958 3.564467 6.867370 5.376856 2.248846 6.877382 5.515405 7.909420 8.226786 1.096112 7.614245 9.155394 5.413222 8.039325 8.403132 5.768281 7.230411 3.809695 3.866982 6.349980 4.609291 2.560401 6.186422 8.795900 7.933357 7.651865 1.857859 0.000000 7.876254 2.215316 2.801956 5.544671 5.465269 3.456235 4.869382 5.860760 6.904523 3.418003 5.162661 7.446407 6.509740 4.816774 2.820854 2.237722 8.874833 7.833210 1.096097 4.717010 5.818212 8.877537 6.769546 5.580569 7.461143 7.346681 5.105956 6.257724 7.133850 6.932163 2.539792 3.812243 3.164935 9.464975 9.534417 0.000000 7.793389 2.208969 4.092562 5.779755 5.943933 4.180968 5.572512 6.849957 7.245812 4.375042 5.501618 7.422290 7.682372 5.248155 3.579516 2.248523 8.811289 9.079592 1.096584 4.544016 7.227723 10.195392 7.603163 6.715933 7.954778 7.717201 5.608147 6.513089 6.886690 7.946345 3.809155 4.396172 2.568059 9.575878 9.284432 1.864801 0.000000 6.821064 9.061403 5.011251 6.886648 5.075500 5.792282 4.302140 2.781671 5.454455 4.884691 5.205245 6.728907 2.184426 5.908421 6.872909 8.044944 7.330508 1.109787 8.346733 6.671612 2.796444 2.182266 2.969474 2.627536 4.734267 5.860474 4.984583 5.287546 7.525995 3.082744 6.617825 7.324955 8.606624 6.923781 8.426564 7.722704 9.079119 0.000000 5.638353 9.542727 5.637364 6.476645 4.534016 5.909583 4.096699 2.656719 4.442239 5.151694 4.876960 5.606984 2.181230 5.611531 7.191486 8.329921 5.942458 1.109899 8.830803 6.366662 3.512256 2.171559 2.281703 3.076242 3.508116 4.848333 4.927067 4.613919 6.544477 2.526194 7.203503 7.532805 8.683245 5.382497 7.025117 8.392038 9.487753 1.774964 0.000000 3.068685 5.661180 4.119199 3.838208 2.803501 3.380534 2.889505 4.338699 3.413669 3.311259 2.201744 2.998125 5.479813 3.128886 4.395539 4.240398 4.190119 6.742885 4.749076 1.104595 6.036948 7.979230 4.482586 4.799747 4.074571 4.232783 3.108284 2.561346 2.653197 5.374998 5.204091 4.944287 3.848711 5.019204 4.673648 5.105528 4.757674 7.119080 6.638067 0.000000 3.651521 6.484514 4.394537 5.530654 4.088372 4.574707 3.562024 4.721120 4.677445 4.012979 2.179110 4.227433 6.143619 4.650826 5.556112 5.239171 5.078481 7.186067 5.261705 1.104085 6.781260 8.596023 4.696424 4.862337 5.018944 5.661874 2.532532 2.480682 4.123392 6.291969 6.156815 6.314624 5.010251 5.816289 5.547850 5.430898 5.047539 7.345738 6.976587 1.777995 0.000000 4.573512 4.772393 2.969731 4.621210 3.541541 3.162881 2.936990 4.304149 4.611809 2.695615 2.205205 4.604418 5.555365 3.672556 3.927593 3.560032 5.820187 6.812900 3.532380 1.105511 5.804789 8.146926 4.700092 4.356683 5.117425 5.436846 2.522316 3.108275 4.374120 5.776772 4.464172 4.796790 3.535013 6.524640 6.402806 3.684833 3.483676 6.927418 6.883563 1.793904 1.784288 0.000000 7.358834 7.367419 4.555869 5.230485 4.476304 4.424922 4.301110 3.541905 5.132823 4.211452 5.783190 6.634184 2.199812 4.588852 5.069950 6.524567 7.613436 2.782555 7.148272 6.855920 1.104100 2.766170 4.354192 3.790082 4.932443 5.060330 5.934736 6.182010 7.128807 2.533672 4.722295 5.175637 7.154972 7.402084 8.631511 6.655872 8.107275 3.097553 3.819033 6.997512 7.834766 6.855425 0.000000 6.428508 5.708388 3.064575 3.885505 3.229053 2.678579 3.037527 2.897224 4.268740 2.583622 4.552582 5.653562 2.213340 3.091875 3.357084 4.777987 6.862250 3.536235 5.436649 5.383816 1.103460 4.113128 3.926082 3.190900 4.378664 4.333625 4.804785 5.156341 5.954888 2.506031 3.112319 3.609206 5.406368 6.902169 7.825230 5.034360 6.379771 3.835313 4.368782 5.500213 6.422493 5.259809 1.773104 0.000000 7.146312 6.746413 3.239495 5.555322 4.360938 4.007499 3.615127 2.821472 5.326779 3.308320 4.882979 6.690238 2.198893 4.595486 4.700227 5.949484 7.747512 2.869258 6.231694 5.981611 1.106333 3.590094 3.784870 2.566089 5.117397 5.600330 4.751183 5.457900 7.155634 3.095629 4.205410 5.179278 6.698453 7.659002 8.787740 5.559000 7.118473 2.650907 3.838360 6.381844 6.882264 5.852702 1.789968 1.784603 0.000000 6.990270 9.870905 6.704866 6.370595 5.236144 6.350402 5.351182 4.224575 5.042227 6.074105 6.576994 6.433175 2.848791 5.886523 7.374660 8.763925 6.843610 2.199341 9.535678 7.878638 3.484581 1.106845 4.301516 4.821250 4.365930 4.868743 6.856750 6.450140 7.252614 2.576653 7.342339 7.372283 9.133637 6.218608 7.853505 9.166300 10.369459 3.109579 2.565842 7.895220 8.692218 8.283352 3.040105 4.265670 4.194782 0.000000 8.036692 9.536955 6.280917 6.922331 5.817289 6.367724 5.597838 4.367223 6.045395 5.954528 6.892142 7.515329 2.937526 6.297182 7.199809 8.622837 8.142491 2.208907 9.206564 8.208838 2.885407 1.104447 4.740042 4.594937 5.471868 5.981496 6.951836 7.003286 8.245447 3.225796 6.901233 7.304770 9.190980 7.642617 9.194762 8.667255 10.109274 2.531877 3.105247 8.395895 9.062008 8.409213 2.213013 3.853309 3.235310 1.786140 0.000000 7.903998 10.840873 7.216091 7.838265 6.385895 7.409367 6.123179 4.707519 6.305570 6.840714 7.166662 7.629075 3.559685 7.167528 8.450782 9.794231 7.949930 2.195316 10.352602 8.611489 4.159160 1.105392 4.665881 4.967596 5.477606 6.354742 7.188106 7.024878 8.521985 3.783087 8.267913 8.616847 10.268172 7.267292 8.996659 9.828132 11.161632 2.546994 2.475992 8.828362 9.321941 8.996942 3.787853 5.174014 4.453854 1.786646 1.780449 0.000000 C16H26N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:22,20,21,18,11,8,15,9,19,17,13,16,12,10,14,7,6,5,3,4,2,1/CRV:14.3,15.3,19.1,20.1/rA:48OOO1O1NNCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s3s6s7;s7;s1s9;s8;s4s5s6;s6;s2s15;s1s12;s13;s2s16;s11;s13;s18;s8;s8;s9;s9;s11;s11;s12;s13;s15;s15;s16;s17;s17;s19;s19;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3169289 0.2134132 0.1607894 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= 17020 NPrTT= 85618 LenC2= 15169 LenP2D= 47629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.46D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1033.81666301633 -1033.54986373868 0.266799277654 -1034.13139351306 -0.581529774383 -1034.21138738250 -0.079993869441 -1034.29681506709 -0.085427684587 -1034.31568029326 -0.018865226179 -1034.31696843706 -0.001288143791 -1034.31704696298 -0.000078525929 -1034.31705691352 -0.000009950539 -1034.31720750047 -0.000150586944 -1034.31720832804 -0.000000827575 -1034.31720648974 0.000001838298 -1034.31721022882 -0.000003739076 -1034.31721029645 -0.000000067630 -1034.31721030016 -0.000000003713 -1034.31721030062 -0.000000000454 -1034.31721030070 -0.000000000086 -1034.31721030073 -0.000000000025 -1034.31721030 18 1.029374998114e+03 -6.401966270370e+03 2.343478268423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652428 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= 800000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 2.40D+02 5.49D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 7.43D+01 1.54D+00. 144 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.35D-01 7.20D-02. 144 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 7.88D-05 1.16D-03. 77 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 8.00D-09 1.19D-05. 5 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 6.55D-13 7.91D-08. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 5.36D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 661 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.090 -8.946 185.064 0.625 -5.101 176.273 319.202 -32.599 287.446 -12.062 -35.889 360.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8812.500S 2017-06-20T02:47:07.000+02:00 -18.78964 -18.77465 -18.76150 -18.75469 -14.06160 -14.04880 -10.04065 -10.02037 -9.97374 -9.97344 -9.96703 -9.96196 -9.96089 -9.95093 -9.94709 -9.91174 -9.91078 -9.90683 -9.89872 -9.88881 -9.88768 -9.88423 -0.99491 -0.97744 -0.96535 -0.96215 -0.90554 -0.86028 -0.75704 -0.73353 -0.71455 -0.67788 -0.67378 -0.64793 -0.62353 -0.61628 -0.60453 -0.58421 -0.57494 -0.55943 -0.55075 -0.54464 -0.52152 -0.50685 -0.48135 -0.46252 -0.45946 -0.44434 -0.43786 -0.43436 -0.42275 -0.41764 -0.40740 -0.39920 -0.39326 -0.38919 -0.38252 -0.38075 -0.37370 -0.36672 -0.36284 -0.35985 -0.35018 -0.34864 -0.34312 -0.33868 -0.33294 -0.33140 -0.33129 -0.32335 -0.31444 -0.31071 -0.30564 -0.29399 -0.28573 -0.28533 -0.27861 -0.27496 -0.24801 -0.24451 -0.23685 -0.22227 -0.21863 -0.21384 -0.06217 -0.00365 0.01203 0.02045 0.02499 0.03474 0.05625 0.07434 0.07477 0.07845 0.08194 0.08693 0.09581 0.09878 0.10112 0.10256 0.10798 0.11075 0.11772 0.11992 0.12572 0.13173 0.13464 0.13891 0.14282 0.14944 0.15150 0.15511 0.15610 0.16345 0.16632 0.17017 0.17649 0.17916 0.18267 0.18326 0.19052 0.19635 0.19780 0.20170 0.20527 0.21351 0.21835 0.22068 0.22498 0.23499 0.23854 0.24698 0.24898 0.25522 0.26327 0.27169 0.27719 0.27905 0.28551 0.28885 0.29341 0.29728 0.30305 0.31159 0.31285 0.32281 0.32963 0.33034 0.33455 0.34016 0.34615 0.35562 0.36509 0.36913 0.37728 0.38524 0.39001 0.39321 0.39873 0.40830 0.41027 0.41269 0.42197 0.42995 0.43633 0.44420 0.45151 0.46023 0.47392 0.47821 0.48156 0.49487 0.49715 0.50006 0.51341 0.52754 0.53383 0.54639 0.55438 0.57169 0.58616 0.59652 0.60865 0.66355 0.66600 0.68265 0.69635 0.71807 0.73719 0.75712 0.76903 0.79149 0.80559 0.81032 0.81308 0.81824 0.83563 0.84780 0.85970 0.86801 0.87075 0.87851 0.88603 0.89103 0.91319 0.91523 0.93771 0.94292 0.95671 0.98267 0.99263 1.01059 1.01414 1.03318 1.03950 1.04672 1.06790 1.07226 1.08413 1.09144 1.10107 1.10436 1.11271 1.12892 1.13636 1.14343 1.15936 1.16388 1.17392 1.18171 1.19588 1.19966 1.20839 1.21956 1.24451 1.25816 1.27688 1.28785 1.35135 1.36668 1.38028 1.39506 1.41386 1.48683 1.50110 1.54777 1.60789 1.63529 1.69376 1.80501 22.36457 22.40900 22.41624 22.43907 22.51458 22.54810 22.56246 22.59992 22.60202 22.60479 22.61529 22.63799 22.66258 22.66428 22.69234 22.70130 31.50376 31.55264 41.45902 41.48221 41.54685 41.58188 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.298904 -0.297658 -0.217094 -0.250140 -0.236665 -0.207650 0.269845 -0.486119 -0.422438 0.096359 -0.396525 -0.023574 0.026582 0.209759 -0.417821 0.000270 -0.359304 -0.373973 -0.361153 -0.719533 -0.746402 -0.715304 0.202886 0.245896 0.229577 0.246485 0.226608 0.249325 0.267602 0.197083 0.241866 0.257422 0.248152 0.216617 0.230713 0.248049 0.218616 0.201791 0.191551 0.226070 0.227105 0.230279 0.222932 0.233255 0.218977 0.208548 0.220986 0.219050 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 N C C C C C C C C C C C C C C C C -0.298904 -0.297658 -0.217094 -0.250140 -0.236665 -0.207650 0.269845 -0.037336 0.053623 0.096359 0.079409 0.244028 0.223664 0.209759 0.081466 0.248422 0.088027 0.019369 0.105512 -0.036079 -0.071238 -0.066719 0.00000 -2.00258826e+00 6.38575993e-01 1.69708598e-01 2.12089727e+02 -8.94600558e+00 1.85064297e+02 6.24813160e-01 -5.10130731e+00 1.76272898e+02 -7.9164 -0.0003 0.0003 0.0005 2.3234 6.8509 18.9315 28.7904 33.1147 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5150 28.6816 33.0942 46.4816 55.6556 65.9812 77.4933 84.3715 90.1485 97.7437 115.6325 130.7872 150.2546 162.8099 175.1204 189.3064 207.2366 215.5137 223.5947 245.2783 266.7835 276.5752 287.3421 290.9706 306.4332 321.2446 330.5162 355.1668 392.5337 409.9368 416.5540 441.4390 485.4338 537.8924 589.4142 605.3190 646.8934 657.6730 693.0572 711.0338 722.0655 749.9084 766.6621 785.4750 797.6340 806.7776 815.8651 840.5111 865.9775 880.8078 896.2757 905.7461 926.0119 939.5589 960.5995 972.1105 984.9341 1012.4638 1025.9537 1026.5392 1034.6684 1055.7563 1066.4071 1070.6490 1085.0448 1099.6457 1101.4254 1108.5720 1116.9717 1124.4837 1133.8031 1150.9407 1159.3599 1167.7849 1171.2953 1197.2182 1228.4269 1233.4126 1236.5291 1262.9726 1277.4873 1281.0439 1295.7635 1302.5171 1319.7944 1331.4037 1336.9225 1344.1499 1351.6876 1354.3471 1372.6708 1380.9561 1389.4535 1395.5382 1396.9182 1397.7430 1401.4405 1427.2084 1446.5729 1451.5473 1459.6777 1468.5940 1472.8904 1475.3245 1479.5701 1481.5357 1482.2401 1484.0715 1485.9984 1494.3706 1636.6797 1691.1178 2955.0002 2959.9835 2969.8056 2977.5373 2985.0304 2985.2853 2996.9730 2999.6626 3011.3432 3025.1119 3031.7320 3055.1094 3065.2464 3066.6693 3069.3979 3074.1246 3077.3346 3081.0601 3082.2070 3085.8060 3086.3639 3087.2383 3104.7450 3113.1956 3174.4811 3187.4983 5.1426 3.6940 4.2895 3.3517 3.6035 3.2054 4.8530 3.2054 2.6082 3.4133 2.8812 2.7282 5.6170 3.0752 2.2540 1.2283 1.8025 2.2965 2.7703 2.1677 1.6645 3.7082 2.8232 4.4474 4.9816 3.3221 2.6975 2.8968 2.5950 2.2128 2.1005 3.7927 2.7046 4.2738 6.0952 7.1550 4.7384 3.0273 5.1721 8.1649 4.7807 6.5284 1.3509 1.8730 2.9740 2.1172 2.5942 1.7706 1.9531 1.9403 2.0566 1.9284 1.9864 1.7971 1.2768 1.9919 2.3499 1.5469 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