Gaussian 09 GINC-KIMIK2156 CBGUSER 000006003 EM64L-G09RevD.01 14-Apr-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 288.28169999999983 1 1 AuxInfo=1/0/N:12,9,7,8,6,19,20,21,22,15,16,17,18,4,5,10,11,13,14,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.4/rA:47SN4NCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s5;s3;s3;s6;s1s10;s1s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22162.inp" -scrdir="/scratch/" chk=000006003.chk nprocshared=12 mem=21GB #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 000006003 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 13 14 4 6 7 8 5 10 11 5 23 24 9 25 12 26 27 28 29 30 31 32 33 34 35 36 13 15 14 16 37 38 39 17 18 19 40 20 41 21 42 22 43 21 44 22 45 46 47 1.7817 1.7818 1.485 1.5346 1.5346 1.5346 1.4687 1.4178 1.4179 1.5256 1.094 1.0884 1.525 1.0943 1.513 1.0959 1.0958 1.0893 1.0873 1.1006 1.095 1.0918 1.0934 1.0981 1.0829 1.1038 1.409 1.4121 1.4089 1.4123 1.0974 1.0925 1.0918 1.4062 1.4063 1.3976 1.0807 1.3976 1.0834 1.3909 1.0883 1.3909 1.0882 1.3867 1.0864 1.3865 1.0862 1.0856 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 6 6 7 5 5 10 2 2 2 5 5 23 3 3 3 4 4 9 2 2 2 12 12 26 2 2 2 28 28 29 2 2 2 31 31 32 5 5 5 34 34 35 3 3 13 3 3 14 6 6 6 37 37 38 1 1 10 1 1 11 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 6 7 8 7 8 8 10 11 11 5 23 24 23 24 24 4 9 25 9 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 15 15 14 16 16 37 38 39 38 39 39 10 17 17 11 18 18 19 40 40 20 41 41 21 42 42 22 43 43 21 44 44 22 45 45 19 46 46 20 47 47 101.8165 110.7721 110.7794 110.7577 108.1358 108.1413 108.1491 117.4172 117.4105 125.094 109.7358 107.5159 109.1115 113.4868 111.0871 105.7211 109.9549 108.8956 107.8554 110.6909 112.902 106.3903 109.2283 108.2743 107.6647 111.1865 111.4018 108.9709 111.7771 112.3981 105.4619 120.1831 104.0114 100.8608 107.921 110.5261 108.4387 108.5084 109.8736 111.5078 108.0622 125.9804 110.2361 107.867 95.7913 104.726 121.0162 121.9792 116.9836 121.0271 121.972 116.9796 107.9128 113.6027 114.5926 105.0509 105.4939 109.4076 122.4264 116.7654 120.7873 122.4178 116.7595 120.802 121.9845 124.2753 112.2623 121.9762 122.62 115.3854 120.7491 120.8318 118.4188 120.7299 120.8414 118.4287 119.9867 120.0031 119.9382 119.9901 119.9385 120.0705 119.4976 120.2079 120.288 119.5104 120.2089 120.2806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 10 10 10 11 11 11 5 5 11 11 5 5 10 10 2 2 2 23 23 23 24 24 24 3 3 3 4 4 4 25 25 25 2 2 2 26 26 26 27 27 27 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 1 1 10 10 1 1 11 11 10 10 40 40 11 11 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 10 17 11 18 5 23 24 5 23 24 5 23 24 12 26 27 12 26 27 12 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 9 25 4 9 25 13 15 13 15 14 16 14 16 3 9 25 3 9 25 3 9 25 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 17 1 17 19 40 19 40 1 18 1 18 20 41 20 41 21 42 21 42 22 43 22 43 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 17 46 17 46 18 47 18 47 -18.5629 163.09 18.547 -163.0926 -178.8479 57.2883 -56.9204 -58.8479 177.2884 63.0797 61.1594 -62.7043 -176.913 61.567 -177.2171 -59.5419 -60.0009 61.215 178.8902 -176.8884 -55.6725 62.0028 -45.1917 93.4186 -157.5885 76.3718 -145.018 -36.0251 -166.7459 -28.1356 80.8573 171.1719 -70.317 52.1962 49.6183 168.1294 -69.3573 -67.2604 51.2506 173.7639 -89.5771 31.8614 146.9239 87.3723 -151.1891 -36.1266 -162.3221 19.3946 20.9879 -157.2954 162.3048 -19.4275 -21.005 157.2626 -177.4874 62.1538 -56.99 -57.1873 -177.5461 63.3101 61.7725 -58.5864 -177.7301 134.6832 -95.8549 31.1894 -104.3281 25.1338 152.1781 18.6759 148.1378 -84.8179 175.7667 -68.1895 58.5929 56.3368 172.3806 -60.837 -65.4251 50.6187 177.4011 2.0907 -179.6273 -179.5434 -1.2614 179.3849 14.3408 1.0359 -164.0082 -2.0602 179.6441 179.5888 1.2932 -179.3941 2.2395 -1.0599 -179.4263 179.1173 -1.0606 0.7414 -179.4365 -179.1482 0.8576 -0.7595 179.2464 -0.2632 -177.1759 166.4141 -10.4986 0.2652 -179.3892 178.7423 -0.9122 0.0754 179.1551 -179.7508 -0.6712 -0.0806 -179.9733 179.9137 0.021 -0.3121 -179.391 176.6026 -2.4763 0.325 -179.7824 179.979 -0.1284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 86441 LenC2= 15579 LenP2D= 49100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.46D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00281 0.00342 0.00383 0.00416 0.00570 0.00685 0.01029 0.01299 0.01524 0.01722 0.01751 0.01892 0.01937 0.02021 0.02053 0.02089 0.02097 0.02110 0.02152 0.02190 0.02198 0.02202 0.02208 0.02213 0.02241 0.02410 0.03463 0.03577 0.03856 0.04339 0.04760 0.04850 0.04918 0.05070 0.05236 0.05382 0.05551 0.05654 0.05706 0.05783 0.05825 0.05842 0.06001 0.06060 0.07129 0.08873 0.09470 0.12504 0.13323 0.14389 0.14730 0.15441 0.15756 0.15845 0.15942 0.15986 0.15994 0.15996 0.15998 0.16000 0.16003 0.16013 0.16016 0.16027 0.16043 0.16069 0.16087 0.16102 0.16201 0.16547 0.16726 0.19226 0.19903 0.21320 0.21962 0.22047 0.22289 0.22613 0.22674 0.24162 0.24322 0.24691 0.25602 0.26379 0.27018 0.28630 0.28884 0.29081 0.29597 0.30616 0.31063 0.32750 0.33049 0.33237 0.33283 0.33598 0.33987 0.34112 0.34150 0.34211 0.34276 0.34414 0.34479 0.34539 0.34679 0.34765 0.34835 0.35012 0.35029 0.35131 0.35234 0.35255 0.35327 0.35338 0.35403 0.35564 0.35804 0.36062 0.37747 0.39261 0.39907 0.41120 0.41242 0.41262 0.42186 0.43801 0.44763 0.45469 0.45663 0.46103 0.46913 0.47356 0.47716 0.48578 RFO step: Lambda=-1.37861015D-07. 1 2 3 0.00192699 0.00000187 0.00000000 0.00000224 0.00000195 0.00000195 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 3.47286 3.47502 2.95564 2.94783 2.88454 2.88496 2.83034 2.73519 2.73666 2.95500 2.08442 2.08143 2.92205 2.08955 2.89412 2.08739 2.08613 2.07651 2.07318 2.08154 2.08112 2.07590 2.07994 2.09009 2.08624 2.08475 2.68435 2.67833 2.68174 2.67577 2.08702 2.08252 2.08319 2.66703 2.66660 2.66892 2.07002 2.66957 2.07156 2.66954 2.06886 2.67059 2.06884 2.67222 2.06897 2.67247 2.06898 2.06825 2.06818 1.70776 1.89796 1.94675 1.93399 1.90712 1.86775 1.90841 2.08120 2.03259 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0.00200 0.00153 0.00156 0.00165 -0.00101 -0.00084 -0.00076 -0.00058 0.00124 0.00147 0.00098 0.00121 0.00140 0.00114 0.00132 0.00111 0.00085 0.00103 0.00147 0.00120 0.00138 -0.00059 -0.00065 -0.00058 -0.00036 -0.00042 -0.00035 -0.00062 -0.00068 -0.00061 0.00137 0.00129 0.00137 0.00142 0.00134 0.00141 0.00148 0.00140 0.00148 -0.00003 -0.00003 -0.00020 -0.00019 -0.00007 -0.00016 0.00010 0.00001 -0.00038 -0.00004 -0.00061 -0.00027 -0.00002 0.00023 0.00021 0.00045 0.00017 0.00011 0.00016 0.00011 0.00047 0.00038 0.00013 0.00005 0.00004 0.00003 0.00012 0.00011 -0.00001 0.00007 -0.00026 -0.00018 -0.00002 -0.00005 0.00003 0.00000 0.00007 -0.00011 0.00015 -0.00003 -0.00008 -0.00004 -0.00006 -0.00003 -0.00012 0.00005 -0.00021 -0.00003 3.47265 3.47480 2.95570 2.94774 2.88449 2.88486 2.83028 2.73532 2.73658 2.95498 2.08442 2.08141 2.92209 2.08954 2.89408 2.08741 2.08613 2.07654 2.07320 2.08155 2.08111 2.07593 2.07993 2.09011 2.08623 2.08474 2.68429 2.67844 2.68167 2.67581 2.08704 2.08254 2.08320 2.66710 2.66666 2.66883 2.06999 2.66952 2.07158 2.66946 2.06886 2.67056 2.06884 2.67226 2.06896 2.67248 2.06898 2.06825 2.06817 1.70786 1.89796 1.94664 1.93387 1.90718 1.86787 1.90845 2.08116 2.03252 2.04634 2.07239 1.84541 1.85016 1.87667 1.91542 1.89752 1.84881 1.96314 1.83272 2.01896 1.89384 1.89637 2.01702 1.84337 1.84127 1.93242 1.93365 1.88912 1.90861 1.91063 1.89933 1.90838 1.91807 1.91874 1.89850 1.91535 1.90616 1.91111 1.91542 1.91717 1.95623 1.95645 1.90110 1.90092 1.86347 1.88193 2.10229 2.11215 2.06857 2.10429 2.10378 2.07510 1.87540 1.97212 1.97530 1.86467 1.86265 1.90683 2.08410 2.08699 2.11198 2.08254 2.09080 2.10940 2.10726 2.08243 2.09263 2.10361 2.07998 2.09921 2.08963 2.09232 2.10123 2.08851 2.09348 2.10119 2.09403 2.09313 2.09558 2.09381 2.09357 2.09544 2.09327 2.08942 2.10013 2.09507 2.08886 2.09910 -0.58896 2.56862 0.59531 -2.57801 2.74028 0.63280 -1.37995 -1.43851 2.73719 0.72445 0.69193 -1.41555 2.85489 1.01140 -3.12942 -1.13097 -1.11717 1.02519 3.02364 3.10131 -1.03951 0.95894 -1.00024 1.09016 -3.09562 1.09875 -3.09404 -0.99664 3.13791 -1.05487 1.04253 3.03135 -1.16141 0.94114 0.96465 3.05509 -1.12555 -1.09922 0.99121 3.09376 -1.62257 0.59895 2.65825 2.04540 -2.01626 0.04304 -1.85694 1.30531 0.75419 -2.36676 1.87881 -1.25613 -0.74713 2.40111 -2.99636 1.09925 -1.03630 -0.90486 -3.09244 1.05519 1.15628 -1.03129 3.11634 2.90892 -1.23033 0.85081 -1.24662 0.89731 2.97845 0.88758 3.03152 -1.17053 -3.12672 -1.07425 1.10465 1.06205 3.11451 -0.98977 -1.03411 1.01835 -3.08593 0.00593 3.13129 3.12738 -0.03045 -3.10379 0.08227 0.05807 -3.03906 -0.01902 -3.12854 3.11604 0.00651 3.09841 -0.07304 -0.03665 3.07509 3.10785 -0.03615 -0.01748 3.12170 -3.08344 0.05415 0.02594 -3.11966 -0.03781 3.13584 3.05905 -0.05048 0.03424 -3.13650 -3.07716 0.03527 0.03852 -3.13191 -3.10064 0.01211 -0.02853 3.13223 3.11708 -0.00535 -0.01123 -3.12380 3.09826 -0.01431 -0.00127 3.12104 -3.11367 0.00864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000014 0.008314 0.001927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.822025e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 13 14 4 6 7 8 5 10 11 5 23 24 9 25 12 26 27 28 29 30 31 32 33 34 35 36 13 15 14 16 37 38 39 17 18 19 40 20 41 21 42 22 43 21 44 22 45 46 47 1.8378 1.8389 1.5641 1.5599 1.5264 1.5267 1.4978 1.4474 1.4482 1.5637 1.103 1.1014 1.5463 1.1057 1.5315 1.1046 1.1039 1.0988 1.0971 1.1015 1.1013 1.0985 1.1007 1.106 1.104 1.1032 1.4205 1.4173 1.4191 1.416 1.1044 1.102 1.1024 1.4113 1.4111 1.4123 1.0954 1.4127 1.0962 1.4127 1.0948 1.4132 1.0948 1.4141 1.0948 1.4142 1.0949 1.0945 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 4 6 6 7 5 5 10 2 2 2 5 5 23 3 3 3 4 4 9 2 2 2 12 12 26 2 2 2 28 28 29 2 2 2 31 31 32 5 5 5 34 34 35 3 3 13 3 3 14 6 6 6 37 37 38 1 1 10 1 1 11 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 6 7 8 7 8 8 10 11 11 5 23 24 23 24 24 4 9 25 9 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 15 15 14 16 16 37 38 39 38 39 39 10 17 17 11 18 18 19 40 40 20 41 41 21 42 42 22 43 43 21 44 44 22 45 45 19 46 46 20 47 47 97.8475 108.7452 111.5403 110.8093 109.2698 107.014 109.3437 119.2439 116.4591 117.2324 118.7649 105.7348 106.0062 107.523 109.7275 108.7121 105.9207 112.4682 105.0115 115.6872 108.5162 108.6523 115.565 105.6169 105.4951 110.7248 110.7862 108.2405 109.3577 109.4703 108.8229 109.3403 109.9008 109.933 108.7719 109.7441 109.2128 109.499 109.7467 109.8478 112.0895 112.0947 108.9188 108.9148 106.7698 107.8271 120.4494 121.0209 118.5196 120.5602 120.5439 118.8949 107.456 112.9882 113.1765 106.8425 106.7197 109.2532 119.3983 119.5817 121.0135 119.3107 119.8033 120.8611 120.7345 119.3239 119.8925 120.526 119.1768 120.2746 119.7221 119.8823 120.3955 119.661 119.9492 120.3894 119.9824 119.9223 120.0698 119.9671 119.9532 120.0585 119.9352 119.7158 120.3283 120.0398 119.6817 120.2691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 10 10 10 11 11 11 5 5 11 11 5 5 10 10 2 2 2 23 23 23 24 24 24 3 3 3 4 4 4 25 25 25 2 2 2 26 26 26 27 27 27 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 1 1 10 10 1 1 11 11 10 10 40 40 11 11 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 10 17 11 18 5 23 24 5 23 24 5 23 24 12 26 27 12 26 27 12 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 9 25 4 9 25 13 15 13 15 14 16 14 16 3 9 25 3 9 25 3 9 25 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 17 1 17 19 40 19 40 1 18 1 18 20 41 20 41 21 42 21 42 22 43 22 43 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 17 46 17 46 18 47 18 -33.7744 147.1424 34.1254 -147.673 157.0508 36.2864 -79.0268 -82.3771 156.8586 41.5453 39.6939 -81.0705 163.6163 57.9667 -179.2789 -64.775 -63.9965 58.7579 173.2618 177.7138 -59.5319 54.9721 -57.153 62.6169 -177.2148 63.1113 -177.1187 -56.9504 179.9349 -60.2951 59.8732 173.6689 -66.5589 53.911 55.2565 175.0287 -64.5014 -62.9852 56.7871 177.257 -93.0742 34.208 152.192 117.1053 -115.6125 2.3716 -106.3368 74.8364 43.255 -135.5718 107.5772 -72.0551 -42.8638 137.5039 -171.7591 62.917 -59.4513 -51.9085 -177.2324 60.3993 66.1663 -59.1576 178.474 166.7029 -70.4553 48.7812 -71.4056 51.4362 170.6727 50.8905 173.7323 -67.0313 -179.2263 -61.6239 63.2138 60.7695 178.3718 -56.7904 -59.3354 58.267 -176.8953 0.3413 179.4111 179.197 -1.7333 -177.8297 4.7229 3.3214 -174.126 -1.0677 -179.2498 178.5706 0.3885 177.5268 -4.1979 -2.1116 176.1637 178.0572 -2.078 -1.0109 178.854 -176.6947 3.0807 1.4785 -178.7461 -2.1688 179.6688 175.2642 -2.8982 1.9628 -179.7123 -176.2935 2.0314 2.2085 -179.4423 -177.6556 0.6936 -1.6387 179.4696 178.5869 -0.3049 -0.6389 -178.9779 177.5207 -0.8183 -0.0655 178.8197 -178.3886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.28169999999983 AuxInfo=1/0/N:12,9,7,8,6,19,20,21,22,15,16,17,18,4,5,10,11,13,14,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.4/rA:47SN4NCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s5;s3;s3;s6;s1s10;s1s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.856606 0.000000 3.108790 3.755999 0.000000 5.486667 1.485020 2.452322 0.000000 4.534244 2.462294 1.468671 1.525620 0.000000 7.946576 1.534604 4.937409 2.485305 3.836039 0.000000 7.303164 1.534597 4.271556 2.485408 2.909319 2.485172 0.000000 7.254948 1.534568 4.252741 2.485058 2.933520 2.485235 2.485353 0.000000 5.094952 2.951295 2.435847 2.509445 1.525022 4.348075 2.538063 3.595275 0.000000 2.802128 4.558544 1.417824 3.254994 2.466758 5.627970 4.764663 5.352799 2.724243 0.000000 2.802008 4.509251 1.417949 3.233591 2.466776 5.588128 5.322883 4.667694 3.699844 2.516434 0.000000 8.046425 2.484662 5.208776 2.937894 4.319074 1.513010 2.896081 3.825125 4.587767 5.533587 6.053200 0.000000 1.781667 5.941437 2.460562 4.591509 3.756457 6.980639 6.163441 6.656309 3.993355 1.409022 2.990693 6.838311 0.000000 1.781814 5.899857 2.460659 4.574827 3.756375 6.945323 6.646442 6.062961 4.778474 2.990925 1.408857 7.306130 2.765750 0.000000 4.081690 4.393604 2.474825 3.305091 2.874905 5.314370 4.271710 5.488596 2.579738 1.412060 3.772286 4.910649 2.405157 4.385616 0.000000 4.081793 4.293906 2.475018 3.263910 2.874936 5.232057 5.396927 4.105840 4.332004 3.772304 1.412255 5.978501 4.385478 2.405131 4.862445 0.000000 2.721801 6.919069 3.747982 5.620307 4.898792 7.867082 6.954851 7.794502 4.839678 2.447652 4.385826 7.492344 1.406183 4.066375 2.770071 5.767706 0.000000 2.721902 6.851232 3.748243 5.594561 4.898841 7.807592 7.755521 6.811321 6.044094 4.386152 2.447747 8.290480 4.066380 1.406251 5.767997 2.770266 5.263664 0.000000 4.571558 5.647751 3.759221 4.630827 4.262972 6.435820 5.355639 6.824289 3.766239 2.457219 4.950219 5.790123 2.792653 5.300560 1.397611 6.134803 2.399351 6.662304 0.000000 4.571555 5.530878 3.759336 4.586625 4.262918 6.333394 6.715780 5.152533 5.697472 4.950208 2.457261 7.146856 5.300313 2.792494 6.134802 1.397577 6.661935 2.399398 7.338393 0.000000 4.035687 6.798565 4.256392 5.640323 5.105406 7.635010 6.616366 7.869042 4.752637 2.838626 5.199275 7.041854 2.431466 5.173764 2.411100 6.517524 1.390921 6.451888 1.386667 7.566832 0.000000 4.035700 6.699026 4.256416 5.603091 5.105187 7.546532 7.787468 6.430054 6.431506 5.199311 2.838525 8.223451 5.173550 2.431301 6.517558 2.410994 6.451641 1.390931 7.566932 1.386531 7.540486 0.000000 5.518749 2.092878 2.734412 1.094032 2.203362 2.663086 3.420688 2.708404 3.486380 3.700898 3.042492 3.263786 4.882113 4.353787 4.001309 2.725514 5.996590 5.164765 5.303418 3.895608 6.175926 4.983584 0.000000 5.536315 2.109082 2.731248 1.088384 2.169544 2.682684 2.733518 3.428293 2.754718 3.060038 3.698073 2.522903 4.378155 4.889532 2.750461 3.986717 5.196995 6.002556 3.928824 5.292171 5.019586 6.173732 1.739757 0.000000 4.865177 2.729785 2.083308 2.196479 1.094339 4.174786 3.263790 2.579089 2.113083 3.302004 2.566737 4.965657 4.429714 3.857275 3.893673 2.612193 5.668692 4.807026 5.261072 3.885237 6.015713 4.822399 2.610465 3.095682 0.000000 8.901901 2.147239 5.837708 3.417699 4.605761 1.095879 2.701570 2.654973 4.948900 6.560819 6.489437 2.165323 7.939949 7.875129 6.200520 6.053238 8.823582 8.712552 7.299177 7.110297 8.545941 8.380710 3.644291 3.690580 4.792622 0.000000 7.913275 2.139268 5.036614 2.697890 4.112471 1.095837 3.429312 2.699264 4.943714 5.856285 5.425970 2.167970 7.129413 6.744807 5.746258 4.861392 8.099624 7.446606 6.912798 5.798602 8.008296 7.041418 2.408973 3.003570 4.359894 1.783987 0.000000 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AuxInfo=1/0/N:12,9,7,8,6,19,20,21,22,15,16,17,18,4,5,10,11,13,14,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.4/rA:47SN4NCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s5;s3;s3;s6;s1s10;s1s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.634138 0.000000 3.076490 3.911605 0.000000 5.351707 1.564058 2.444048 0.000000 3.946325 2.691720 1.497754 1.563717 0.000000 7.854662 1.559926 4.910459 2.539245 3.966166 0.000000 7.118638 1.526431 4.694337 2.555265 3.414023 2.516938 0.000000 6.751055 1.526658 4.363797 2.544312 3.013041 2.481474 2.490873 0.000000 3.905742 3.316892 2.530697 2.632936 1.546282 4.807375 3.364800 3.589186 0.000000 2.821004 4.796313 1.447402 3.316136 2.540936 5.790387 5.246061 5.492044 2.910051 0.000000 2.819659 4.855196 1.448180 3.511915 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0.000000 4.656101 6.102966 3.787483 4.788730 4.571553 6.866954 6.133918 7.186002 4.560369 2.459562 4.848098 6.402399 2.818438 5.243457 1.412332 5.896262 2.447229 6.524068 0.000000 4.657807 6.206129 3.781904 5.151820 4.492418 6.731572 7.503014 5.952462 5.737507 4.852349 2.456135 7.406860 5.254086 2.819698 5.892318 1.412677 6.537382 2.449112 7.072976 0.000000 4.134315 7.087324 4.290963 5.747273 5.179891 8.013930 7.090812 8.002003 4.948214 2.843711 5.122813 7.693294 2.442215 5.128948 2.447528 6.332812 1.412660 6.329600 1.414080 7.353732 0.000000 4.136917 7.190925 4.286536 6.071522 5.116652 7.901475 8.360844 6.884714 6.102865 5.123231 2.838599 8.583076 5.135382 2.441744 6.320815 2.447750 6.335179 1.413213 7.342970 1.414211 7.351783 0.000000 5.618683 2.144446 2.575335 1.103029 2.168072 2.524220 3.433554 2.912045 3.544132 3.613508 3.313854 2.997041 4.942497 4.701054 3.781782 3.209713 6.070150 5.696299 5.163216 4.535013 6.159820 5.625020 0.000000 5.555822 2.146980 2.729095 1.101448 2.195712 2.884461 2.604404 3.444608 2.885358 3.117335 4.020827 2.854267 4.463654 5.211756 2.832080 4.467413 5.317568 6.462259 4.029463 5.874018 5.134300 6.738417 1.791477 0.000000 4.126629 2.938279 2.079386 2.183136 1.105740 4.161080 3.877931 2.694040 2.169633 3.365718 2.440612 5.094728 4.177913 3.385504 4.289618 2.855664 5.509081 4.369118 5.586024 3.951284 6.096826 4.591452 2.482968 3.094598 0.000000 8.717191 2.140380 5.868574 3.470668 4.777197 1.104597 2.681859 2.645053 5.436049 6.763266 6.681768 2.182420 8.059904 7.985188 6.646744 6.463273 9.063184 8.932110 7.817380 7.584853 8.948895 8.748821 3.565887 3.826215 4.868232 0.000000 7.791738 2.138258 4.830363 2.745915 4.045170 1.103933 3.437357 2.603310 5.151596 5.881807 5.412197 2.182695 7.209895 6.785530 5.893374 4.957335 8.315306 7.612902 7.195029 6.024866 8.305746 7.279780 2.308046 3.322415 4.033056 1.789459 0.000000 7.318577 2.156244 4.832129 2.762418 3.786769 2.765600 1.098844 3.446587 3.737983 5.135850 6.118433 2.765839 6.296856 7.216970 4.743151 6.549235 6.980012 8.477819 5.592305 7.907157 6.660087 8.775943 3.604962 2.358125 4.475694 3.073441 3.771348 0.000000 6.529505 2.156370 4.489045 2.808040 3.140774 3.474733 1.097078 2.723525 2.638846 4.955188 5.645317 4.119936 5.885455 6.549732 5.024243 6.210171 6.707302 7.767017 5.939546 7.467124 6.716355 8.163460 3.838256 2.902644 3.609451 3.672000 4.265751 1.791513 0.000000 8.118232 2.151341 5.719236 3.502261 4.382082 2.706404 1.101504 2.711931 4.309064 6.337243 6.794681 3.410925 7.435437 7.879029 6.237454 7.050920 8.285007 9.011823 7.204696 8.280054 8.169232 9.182301 4.247344 3.632892 4.681224 2.401159 3.666719 1.801327 1.800237 0.000000 7.814574 2.150714 5.455601 3.491786 4.089501 2.646380 2.737415 1.101279 4.512133 6.547792 6.054216 4.114344 7.606870 7.137792 6.881146 5.939126 8.759468 7.979202 8.120778 6.901600 8.978370 7.863668 3.824249 4.271184 3.774699 2.332647 2.866252 3.734214 3.103408 2.493967 0.000000 6.174959 2.161139 4.194415 2.832503 2.747135 3.450982 2.699664 1.098520 2.946097 5.259958 4.783006 4.747693 6.131603 5.681974 5.841729 4.978213 7.311896 6.589835 7.054068 5.967601 7.707170 6.703680 3.421369 3.700864 2.348302 3.629910 3.642063 3.712142 2.468774 3.023767 1.796437 0.000000 6.642855 2.155931 4.223052 2.720885 3.104529 2.733294 3.446522 1.100655 4.040784 5.519567 4.537408 4.157901 6.572942 5.671373 6.051411 4.221998 7.849681 6.394055 7.408599 5.124831 8.208584 6.148094 2.683133 3.762562 2.529047 3.053444 2.383964 4.283656 3.715992 3.728551 1.800923 1.799782 0.000000 4.786392 3.156898 3.485827 3.014093 2.213722 4.716059 2.988727 3.135350 1.106027 4.008891 4.403669 5.521438 4.581418 4.977277 4.623477 5.222479 5.552082 6.149485 5.564800 6.332054 5.970946 6.735572 3.977601 3.401919 2.481227 5.136185 5.138296 3.610067 2.085354 3.740158 3.894342 2.298322 3.782698 0.000000 4.273635 3.580070 2.904396 2.863751 2.212232 4.970131 3.298967 4.219710 1.103988 2.798761 4.178185 5.290026 3.432653 4.755288 3.090260 5.230636 4.152379 6.118429 3.847315 6.487409 4.314739 6.864669 3.853999 2.680466 3.103953 5.618941 5.475455 3.360986 2.598670 4.305243 5.067220 3.715895 4.782013 1.798253 0.000000 3.068372 4.348612 2.689531 3.555678 2.171225 5.830729 4.448839 4.430117 1.103202 2.909893 3.437130 6.458422 3.051743 3.620958 3.883324 4.597981 4.065021 4.855597 4.704464 5.610173 4.777464 5.717592 4.325847 3.830388 2.535786 6.471843 6.075553 4.825328 3.655588 5.355099 5.367511 3.663523 4.750337 1.773261 1.783696 0.000000 9.237604 3.533565 6.182694 4.037591 5.596698 2.140084 4.079592 4.620837 6.479857 6.803164 7.054084 1.104403 8.216380 8.449675 6.277888 6.762438 9.033684 9.423156 7.304101 7.938904 8.629151 9.195873 3.778507 3.903348 5.978495 2.488653 2.479732 3.775379 5.131975 4.189120 4.683127 5.575166 4.752505 6.562548 6.389044 7.511133 0.000000 7.663068 2.931889 4.641960 2.770397 4.280048 2.208674 3.567254 4.284196 5.201783 5.108820 5.628209 1.102024 6.524388 6.986081 4.519969 5.546152 7.295501 8.051923 5.565295 6.837925 6.883624 7.987265 2.550838 2.386781 4.868203 3.118898 2.555912 3.114099 4.426210 4.134327 4.740385 5.038626 4.408348 5.527100 5.023305 6.171892 1.771847 0.000000 8.624544 2.946807 5.735110 3.508986 4.997674 2.211256 2.862244 4.318601 5.505552 6.125919 6.876177 1.102377 7.476421 8.175662 5.489483 6.939671 8.161820 9.326893 6.373096 8.258505 7.671444 9.360723 3.742352 3.072275 5.596779 2.549397 3.120419 2.238745 3.875001 3.076245 4.442084 5.042040 4.810897 5.544933 5.203144 6.584437 1.770720 1.797461 0.000000 4.993824 4.295832 2.716222 2.952885 3.276787 4.834993 4.643533 5.483814 3.844961 2.174716 3.935292 4.371598 3.430591 4.879590 1.095410 4.622387 3.917952 6.153098 2.176386 5.959820 3.438374 6.615386 3.149871 2.164975 4.276434 5.849679 5.086389 4.147790 4.751136 5.693810 6.391274 5.610263 5.616414 4.753889 3.365088 4.384490 5.247043 3.480325 4.545773 0.000000 4.992058 4.349695 2.703137 3.281000 3.177856 4.687849 5.715196 4.435068 4.685989 3.940927 2.172567 5.243785 4.890933 3.432463 4.630044 1.096223 6.172017 3.922301 5.974523 2.181468 6.637547 3.442428 2.462802 3.976449 2.905078 5.625272 4.015221 6.010621 5.894847 6.494911 5.390520 4.721824 3.681673 5.273752 5.279553 4.969493 5.775799 4.667163 6.120015 4.363348 0.000000 2.936958 8.018128 4.662549 6.663179 5.624340 9.149840 8.135291 8.588815 5.260175 3.452968 5.016507 9.138033 2.174866 4.424277 3.919254 6.346623 1.094796 5.384974 3.441912 7.063152 2.181562 6.651158 7.060030 6.362084 6.268157 10.062693 9.315053 7.960951 7.560583 9.203320 9.620258 8.086192 8.696545 6.241965 4.967284 4.636176 10.113284 8.380456 9.228578 5.011569 6.976337 0.000000 2.944381 8.096263 4.663683 6.877723 5.592356 9.086670 8.985024 7.864955 6.095063 5.018269 3.450634 9.704358 4.429586 2.175376 6.334658 3.921886 5.385115 1.094785 7.049148 3.443515 6.644537 2.181987 6.731463 7.379773 5.261669 9.943845 8.673389 9.348970 8.551219 9.889568 8.895087 7.421895 7.364452 6.802979 6.755104 5.371848 10.475626 9.069604 10.309805 6.957674 5.016465 5.363907 0.000000 5.750840 6.482161 4.667301 5.283714 5.337076 7.076483 6.400343 7.709580 5.336526 3.448757 5.781150 6.387846 3.913116 6.278664 2.176243 6.719478 3.439508 7.545228 1.094849 7.930488 2.179401 8.293089 5.638949 4.373395 6.392688 7.998721 7.481748 5.695051 6.322441 7.419362 8.572604 7.673773 7.984888 6.266578 4.513673 5.612283 7.220754 5.544932 6.247480 2.504853 6.667893 4.347717 8.097084 0.000000 5.752659 6.594694 4.661548 5.685452 5.248254 6.908615 7.992276 6.269594 6.583740 5.788302 3.446180 7.608110 6.292848 3.914500 6.719964 2.176892 7.564632 3.441159 7.936721 1.094858 8.311209 2.179404 4.925504 6.452757 4.642894 7.710298 6.068741 8.419826 8.068626 8.685374 7.122308 6.424987 5.322574 7.099370 7.345892 6.552632 8.003296 7.086833 8.545034 6.655853 2.512210 8.117579 4.348950 8.729499 0.000000 4.989683 8.064365 5.385400 6.770077 6.243680 8.965099 7.960178 9.021381 5.912182 3.938175 6.188390 8.551479 3.432825 6.108470 3.441271 7.393592 2.174001 7.246100 2.181854 8.374451 1.094469 8.309143 7.200471 6.090417 7.171061 9.881183 9.303578 7.457071 7.572224 9.016258 9.972763 8.713428 9.268541 6.891439 5.203496 5.713722 9.468904 7.740798 8.450144 4.345020 7.704062 2.509150 7.465327 2.515353 9.331305 0.000000 4.993241 8.178877 5.380954 7.116451 6.178303 8.838711 9.381077 7.779247 7.140236 6.188984 3.933024 9.554895 6.115766 3.432241 7.380109 3.441108 7.252580 2.174101 8.362025 2.181309 8.308859 1.094432 6.628005 7.810003 5.588868 9.653627 8.153484 9.828902 9.185830 10.166974 8.712161 7.601731 6.984288 7.726857 7.928989 6.711681 10.115597 8.972580 10.368794 7.678690 4.349510 7.473551 2.508992 9.310304 2.514284 9.227921 0.000000 0.3361297 0.1963713 0.1475320 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= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 86441 LenC2= 15487 LenP2D= 48271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.22D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1244.55834086722 -1244.61125314637 -0.052912279144 -1244.91546931969 -0.304216173324 -1244.92597277869 -0.010503458998 -1245.01922467625 -0.093251897558 -1245.02137665886 -0.002151982617 -1245.02160531538 -0.000228656515 -1245.02169181784 -0.000086502459 -1245.02170132234 -0.000009504499 -1245.02162018794 0.000081134396 -1245.02162087524 -0.000000687294 -1245.02162074453 0.000000130708 -1245.02162102638 -0.000000281853 -1245.02162104312 -0.000000016737 -1245.02162104392 -0.000000000800 -1245.02162104402 -0.000000000100 -1245.02162104402 0.000000000001 -1245.02162104404 -0.000000000018 -1245.02162104 18 1.240943160116e+03 -6.933564628730e+03 2.426108619187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763116551. IVT= 255500 IEndB= 255500 NGot= 2818572288 MDV= 2066314418 LenX= 2066314418 LenY= 2066236693 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.89314516e+00 -7.66678711e-01 9.28096867e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 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 -0.025780187 0.002800077 0.009188897 0.022301377 -0.004469819 0.020149640 0.007868330 -0.004584050 0.002618018 -0.009315864 -0.009749242 -0.005702903 -0.012988214 0.025008353 -0.007342332 -0.004765148 0.007167204 -0.002467479 0.055333928 -0.012786897 -0.008112443 0.005478848 0.003822551 -0.003921484 -0.019872521 0.001029346 0.067212147 -0.004418755 0.000883362 -0.008027078 -0.000696920 -0.000424462 -0.005736162 0.009857057 0.001364223 -0.017980117 0.001875590 0.009763369 0.000022701 -0.002603917 -0.009370142 -0.003574822 -0.000429327 0.006395820 -0.024772930 0.007135049 -0.001053273 0.002658135 -0.008061330 -0.005071904 -0.000187453 -0.005893967 0.008063910 -0.000074750 0.005764814 0.003113468 -0.000739564 0.007885946 -0.006240922 0.000909485 -0.006619820 0.015251449 0.000932529 -0.008469905 -0.012598134 -0.002431938 -0.003427700 -0.006174068 -0.001057466 -0.000907375 0.007421836 0.000055105 -0.002324238 -0.007426675 -0.001709122 0.002784646 -0.001582334 0.003685354 -0.001857015 -0.004325161 -0.002404707 -0.006511266 -0.001092273 0.006109524 -0.011915147 0.005914026 -0.001454638 0.007818319 -0.002235443 -0.005405177 0.004038514 -0.001311046 0.000486948 -0.003288514 -0.000967690 0.002164053 -0.002103760 -0.004010700 -0.001104316 0.008714699 -0.002084998 0.002472636 -0.001551932 -0.003122706 -0.003651393 -0.007263263 0.001073993 -0.008947219 0.003852454 -0.000256254 -0.003837822 -0.005060805 0.001043418 -0.002360585 0.001789769 0.003393327 0.003817782 0.004424675 -0.006560727 0.002535901 0.007694366 0.003115973 0.000901431 -0.005338131 -0.002965153 -0.000543659 -0.004580830 0.004077147 -0.000024514 0.004717491 0.003463604 -0.000370346 0.003537888 -0.004607673 -0.000546777 -0.002990999 0.005206332 -0.000542250 -0.003836908 -0.004301042 -0.000888843 0.067212147 0.010249097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1245.09137980854 -1245.09141373137 -0.000033922824 -1245.09141263925 0.000001092118 -1245.09141413187 -0.000001492623 -1245.09141420237 -0.000000070497 -1245.09141421505 -0.000000012679 -1245.09141421577 -0.000000000718 -1245.09141421582 -0.000000000051 -1245.09141421582 0.000000000002 -1245.09141422 9 1.239486916587e+03 -6.845146566944e+03 2.383341222559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763116551. IVT= 255500 IEndB= 255500 NGot= 2818572288 MDV= 2066314418 LenX= 2066314418 LenY= 2066236693 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.189711 -14.276240 -14.125406 -10.106037 -10.096185 -10.092796 -10.091655 -10.080346 -10.046253 -10.045210 -10.039797 -10.032898 -10.031864 -10.009831 -10.006906 -10.005416 -10.002359 -10.000969 -10.000931 -9.999290 -9.999087 -9.997144 -7.790979 -5.814003 -5.809289 -5.800193 -1.073306 -0.980692 -0.881484 -0.877435 -0.858143 -0.841020 -0.830554 -0.821204 -0.794714 -0.782762 -0.773370 -0.755030 -0.751509 -0.720161 -0.705288 -0.677421 -0.658265 -0.640777 -0.637105 -0.623801 -0.615694 -0.605156 -0.600470 -0.581709 -0.566335 -0.555536 -0.545053 -0.528960 -0.527172 -0.521830 -0.518439 -0.516583 -0.510325 -0.509004 -0.502127 -0.500450 -0.488776 -0.485536 -0.479168 -0.477260 -0.470850 -0.466382 -0.463173 -0.446166 -0.444003 -0.436599 -0.429056 -0.420420 -0.416718 -0.405567 -0.396639 -0.385747 -0.353050 -0.345260 -0.324872 -0.319454 -0.295176 -0.270155 -0.141352 -0.136497 -0.132810 -0.130941 -0.126676 -0.086497 -0.085189 -0.081225 -0.078621 -0.075820 -0.067292 -0.058322 -0.042389 -0.038466 -0.032428 -0.027909 -0.023214 -0.014188 -0.003223 0.000518 0.006245 0.011124 0.012219 0.016953 0.026848 0.029174 0.033982 0.039722 0.044747 0.047508 0.048530 0.051828 0.059185 0.061250 0.067598 0.067756 0.071029 0.077855 0.081731 0.094160 0.100401 0.105443 0.117762 0.120094 0.121351 0.124046 0.141328 0.147272 0.149001 0.153520 0.157515 0.158213 0.164181 0.172836 0.182447 0.182845 0.186078 0.192068 0.197862 0.200285 0.206591 0.212485 0.220321 0.225533 0.233256 0.245218 0.246798 0.251650 0.252231 0.260453 0.267329 0.271703 0.274750 0.278012 0.279460 0.280272 0.289987 0.294599 0.298185 0.308748 0.312515 0.318986 0.320927 0.322425 0.327604 0.334408 0.335559 0.345412 0.353714 0.360198 0.369502 0.380096 0.386127 0.391513 0.401435 0.418688 0.425190 0.434373 0.446873 0.463698 0.475005 0.486058 0.494090 0.517317 0.523535 0.527137 0.528781 0.546321 0.556849 0.561325 0.576255 0.599679 0.608361 0.612651 0.615541 0.645139 0.662125 0.674641 0.687255 0.702916 0.738559 0.751822 0.765290 0.770458 0.781556 0.795366 0.811865 0.834551 0.836413 0.844999 0.854377 0.857698 0.865534 0.885795 0.891518 0.899741 0.910077 0.917559 0.926514 0.927866 0.949612 0.972933 0.983739 0.998867 1.013285 1.020487 1.031554 1.033006 1.039992 1.045896 1.065866 1.073156 1.086115 1.094228 1.116133 1.123115 1.147822 1.153829 1.164208 1.190396 1.201250 1.236086 1.306252 1.350077 1.367990 1.393712 1.459147 1.497218 5.050413 5.082034 5.168178 7.421583 22.188532 22.260478 22.327674 22.409151 22.411181 22.425089 22.449157 22.470565 22.478489 22.482767 22.491762 22.515846 22.536468 22.574497 22.577315 22.582114 22.603032 22.686910 22.695615 31.309312 31.489956 191.689141 121.095918 22.050249 22.047405 15.958037 15.955772 15.955575 15.956364 15.959276 15.955501 15.955599 15.956197 15.953796 15.953923 15.955384 15.954368 15.954487 15.954622 15.955705 15.954752 15.955892 15.955967 15.956033 18.392529 17.452766 17.460125 17.472762 1.772623 1.737249 1.557010 1.515092 1.430994 1.531412 1.420416 1.808971 1.450198 1.631671 1.666727 1.587527 1.545135 1.793868 1.559155 1.450831 1.542812 1.445212 1.508434 1.202604 1.228812 1.274541 1.559201 1.257158 1.106065 1.055696 1.163527 1.222047 1.199307 1.213893 1.270785 1.264600 1.145052 1.310632 1.358937 1.256658 1.332259 1.267067 1.277407 1.228935 1.372134 1.100027 1.289717 1.186184 1.233323 1.314518 1.276312 1.035214 1.416544 1.388476 1.601336 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3.132127 3.362347 2.477591 2.114549 2.110839 2.280724 2.143186 2.388249 2.668373 2.389275 2.380247 2.396978 2.474206 2.286926 2.656920 2.744703 2.512377 2.682705 2.777385 2.823856 2.942543 2.906902 3.032849 2.922658 2.895002 2.857645 2.999531 2.960197 2.838466 2.777883 2.831564 2.605380 2.880792 2.859253 3.028252 2.822783 2.826626 2.804959 2.853106 2.619709 2.678159 2.906679 2.699750 2.762028 2.730075 2.764450 2.794590 2.611733 2.706893 2.688335 2.705778 2.654237 2.884385 2.705907 2.797931 2.868263 2.798358 2.800090 2.904779 3.230056 3.446671 2.978900 4.065270 4.074228 13.860456 13.852219 13.872969 29.817525 57.407224 57.407155 57.391544 57.411949 57.402032 57.397375 57.405604 57.406225 57.406058 57.383414 57.403987 57.399552 57.382683 57.394682 57.396422 57.398791 57.401800 57.383346 57.386018 80.068375 80.069511 495.349577 1.239486916587D+03 PT15881.800S 2017-04-14T14:38:13.000+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 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74106 1.22731 0.97846 1.00663 1.08139 0.88861 1.80664 1.78885 1.79956 0.20942 0.21201 0.21075 0.80744 0.58161 0.71380 0.79158 0.27489 0.64036 1.15951 0.83079 0.82952 0.79106 0.99603 0.98512 0.99009 0.20889 0.14899 0.16874 1.15912 0.83111 0.79750 0.80339 0.97405 0.92535 1.18151 0.18154 0.06570 0.41535 1.17449 0.81387 0.74215 0.65970 0.72725 0.96159 0.89804 -0.01171 0.24619 0.14763 1.17441 0.81395 0.72927 0.61343 0.78146 0.94702 0.84102 0.02308 0.15067 0.04744 1.17442 0.81409 0.73961 0.62723 0.86429 0.92923 0.80450 0.15542 0.12156 0.06651 1.17428 0.81419 0.73651 0.71991 0.94048 0.82531 0.91106 0.17512 0.10682 0.16626 1.17429 0.81420 0.73760 0.71560 0.98312 0.79607 0.89507 0.20451 0.09040 0.15844 1.17421 0.81423 0.72231 0.72114 0.94107 0.90646 0.87241 0.24466 0.16677 0.14460 1.17435 0.81392 0.75583 0.34221 0.88267 0.82531 0.86620 -0.09891 -0.03444 0.01025 1.17437 0.81394 0.75691 0.33768 0.86599 0.83984 0.86576 -0.09914 -0.03833 0.01373 1.17418 0.81438 0.72208 0.71188 0.94639 0.89343 0.89363 0.21290 0.15594 0.16710 1.17442 0.81381 0.74210 0.66117 0.88224 0.88549 0.80876 0.10272 0.08247 0.16297 1.17442 0.81382 0.74187 0.66553 0.90849 0.85938 0.80930 0.09087 0.10095 0.15077 1.17438 0.81402 0.75318 0.52958 0.88515 0.91111 0.82099 0.24043 0.01608 0.18955 1.17438 0.81402 0.75224 0.53422 0.90318 0.89590 0.81804 0.23051 0.05471 0.19219 1.17439 0.81404 0.75486 0.55199 0.90582 0.89243 0.81515 0.18174 -0.02029 0.19754 1.17439 0.81405 0.75518 0.54564 0.91548 0.88193 0.81575 0.17275 -0.01492 0.19692 1.17441 0.81414 0.75497 0.54038 0.87456 0.91329 0.81833 0.06610 0.08280 0.19716 1.17441 0.81415 0.75596 0.53044 0.88371 0.90474 0.81662 0.01732 0.12423 0.19997 1.17442 0.81415 0.75702 0.54444 0.87182 0.93013 0.80045 0.06002 0.13472 0.14380 1.17442 0.81416 0.75718 0.53949 0.89647 0.90510 0.80077 0.07484 0.12485 0.14611 0.51184 0.21259 0.51361 0.21390 0.51667 0.22873 0.51182 0.23269 0.51213 0.22651 0.50887 0.22351 0.50928 0.20767 0.50776 0.23507 0.50745 0.23390 0.50929 0.21837 0.50775 0.21942 0.51297 0.29673 0.50723 0.25388 0.50369 0.21162 0.50210 0.22688 0.50963 0.23570 0.50906 0.24838 0.51759 0.25970 0.51635 0.25948 0.51166 0.22413 0.51162 0.22520 0.51397 0.24395 0.51395 0.24436 0.51300 0.23725 0.51306 0.23702 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 S 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 0.239624 -0.108733 -0.334614 -0.359192 -0.121744 -0.296857 -0.569930 -0.569302 -0.707879 0.462610 0.469250 -0.691920 -0.316140 -0.315385 -0.334481 -0.369397 -0.267666 -0.257173 -0.236149 -0.221558 -0.230973 -0.233383 0.275578 0.272489 0.254598 0.255491 0.261353 0.267626 0.283042 0.257163 0.258648 0.272343 0.272825 0.190299 0.238887 0.284686 0.271025 0.254667 0.242560 0.222704 0.224171 0.264216 0.263174 0.242080 0.241696 0.249751 0.249921 1.00000 5.68024123e+00 -6.00992318e-01 3.22194918e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.4377 -1.5276 0.8189 14.5414 -60.2611 -109.6354 -130.3606 -5.1564 -0.3878 -0.0967 39.8246 -9.5497 -30.2749 -5.1564 -0.3878 -0.0967 250.9585 0.0595 -29.2780 -34.6988 -39.7842 5.0661 45.4123 -8.0964 -37.1782 -9.5588 -4524.0090 -2856.8213 -1055.1075 -9.3193 49.1850 -4.4780 -22.4768 100.9660 -29.7758 -1260.4896 -1063.2802 -708.2770 -8.6185 57.6060 0.5489 0 -1245.0914142 6.389E-9 1.893E-5 29.6086146,-7.0999581,-22.5086564,-3.8336475,-0.2883353,-0.0718661 C01 [X(C19H25N2S1)] 5.4884501 -0.6391906 0.1563573 @ 0.000027460 0.000005971 -0.000002453 0.000027319 0.000013495 0.000026466 0.000007178 -0.000087571 0.000003962 -0.000010929 0.000023975 0.000016059 -0.000000490 0.000032625 0.000039246 -0.000026797 0.000007773 0.000012667 -0.000019295 -0.000026811 -0.000023447 -0.000007866 0.000027557 -0.000015037 -0.000005015 -0.000000660 -0.000034067 0.000064404 0.000054168 -0.000012642 -0.000071287 0.000045754 0.000032181 -0.000005057 -0.000002880 0.000003853 -0.000019162 -0.000026990 -0.000008610 -0.000028696 0.000012550 -0.000005847 -0.000017123 0.000015737 -0.000016002 0.000004898 -0.000026557 -0.000004835 0.000016137 0.000024708 -0.000027525 0.000013792 -0.000023365 -0.000018376 0.000012622 -0.000033736 -0.000017005 0.000015772 0.000016626 0.000006795 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0.000001917 288.28169999999983 AuxInfo=1/0/N:12,9,7,8,6,19,20,21,22,15,16,17,18,4,5,10,11,13,14,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.4/rA:47SN4NCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s5;s3;s3;s6;s1s10;s1s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000006003 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H25N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.28169999999983 1 1 AuxInfo=1/0/N:12,9,7,8,6,19,20,21,22,15,16,17,18,4,5,10,11,13,14,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.4/rA:47SN4NCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s5;s3;s3;s6;s1s10;s1s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27802.inp" -scrdir="/scratch/" chk=000006003-Freq.chk nprocshared=4 mem=7GB #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 000006003 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000051 0.071571 0.023676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.467537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1977.2270230395 278 640 278 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.28169999999983 AuxInfo=1/0/N:12,9,7,8,6,19,20,21,22,15,16,17,18,4,5,10,11,13,14,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.4/rA:47SN4NCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s5;s3;s3;s6;s1s10;s1s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.634138 0.000000 3.076490 3.911605 0.000000 5.351707 1.564058 2.444048 0.000000 3.946325 2.691720 1.497754 1.563718 0.000000 7.854662 1.559926 4.910460 2.539245 3.966166 0.000000 7.118638 1.526430 4.694338 2.555265 3.414024 2.516938 0.000000 6.751056 1.526657 4.363798 2.544312 3.013042 2.481474 2.490873 0.000000 3.905742 3.316892 2.530698 2.632936 1.546282 4.807375 3.364800 3.589185 0.000000 2.821004 4.796313 1.447402 3.316136 2.540936 5.790387 5.246061 5.492044 2.910051 0.000000 2.819660 4.855196 1.448180 3.511916 2.504664 5.745057 5.848089 4.964526 3.577538 2.471954 0.000000 8.287543 2.615488 5.273885 3.057588 4.618795 1.531505 3.108483 3.896934 5.415498 5.852731 6.260839 0.000000 1.837757 6.016020 2.489313 4.605979 3.537206 7.126273 6.357231 6.544208 3.509968 1.420497 2.978172 7.250481 0.000000 1.838899 6.071326 2.490170 4.767361 3.511370 7.086189 6.924581 6.057146 4.149508 2.977353 1.419115 7.623066 2.771595 0.000000 4.134936 4.881074 2.493620 3.468988 3.289071 5.656321 5.146102 5.909952 3.596464 1.417310 3.665459 5.355085 2.439079 4.329680 0.000000 4.135643 4.960051 2.487235 3.790542 3.211741 5.544988 6.215343 4.924116 4.562288 3.669773 1.415955 6.142826 4.338956 2.441459 4.629957 0.000000 2.816028 7.058363 3.786765 5.677804 4.764340 8.132185 7.201090 7.729901 4.512981 2.464864 4.344953 8.065826 1.411329 4.042353 2.824849 5.661396 0.000000 2.819967 7.140017 3.785940 5.916838 4.723435 8.060655 8.114069 6.940448 5.428249 4.345091 2.461610 8.679920 4.046204 1.411106 5.649076 2.827303 5.182824 0.000000 4.656102 6.102967 3.787484 4.788731 4.571554 6.866954 6.133919 7.186002 4.560370 2.459562 4.848099 6.402399 2.818439 5.243457 1.412333 5.896262 2.447229 6.524068 0.000000 4.657807 6.206129 3.781903 5.151820 4.492417 6.731572 7.503014 5.952462 5.737506 4.852349 2.456134 7.406859 5.254085 2.819698 5.892318 1.412676 6.537381 2.449111 7.072976 0.000000 4.134315 7.087324 4.290962 5.747273 5.179890 8.013930 7.090812 8.002003 4.948215 2.843711 5.122813 7.693293 2.442215 5.128948 2.447528 6.332812 1.412660 6.329600 1.414080 7.353731 0.000000 4.136917 7.190925 4.286536 6.071522 5.116651 7.901475 8.360844 6.884714 6.102865 5.123231 2.838599 8.583075 5.135382 2.441744 6.320815 2.447751 6.335178 1.413212 7.342970 1.414211 7.351783 0.000000 5.618683 2.144446 2.575335 1.103029 2.168072 2.524220 3.433553 2.912045 3.544132 3.613508 3.313853 2.997041 4.942496 4.701054 3.781782 3.209713 6.070150 5.696299 5.163216 4.535013 6.159819 5.625020 0.000000 5.555823 2.146980 2.729096 1.101448 2.195712 2.884461 2.604404 3.444608 2.885359 3.117336 4.020828 2.854266 4.463654 5.211756 2.832080 4.467413 5.317568 6.462259 4.029464 5.874018 5.134300 6.738418 1.791477 0.000000 4.126629 2.938279 2.079386 2.183135 1.105740 4.161080 3.877931 2.694040 2.169633 3.365718 2.440612 5.094727 4.177913 3.385504 4.289618 2.855664 5.509081 4.369119 5.586024 3.951283 6.096826 4.591452 2.482967 3.094598 0.000000 8.717191 2.140380 5.868574 3.470667 4.777197 1.104597 2.681858 2.645053 5.436049 6.763265 6.681768 2.182420 8.059903 7.985187 6.646744 6.463273 9.063183 8.932110 7.817380 7.584853 8.948894 8.748821 3.565887 3.826214 4.868231 0.000000 7.791738 2.138258 4.830363 2.745915 4.045170 1.103933 3.437357 2.603310 5.151596 5.881807 5.412197 2.182694 7.209895 6.785530 5.893374 4.957335 8.315306 7.612901 7.195029 6.024866 8.305746 7.279779 2.308046 3.322415 4.033055 1.789460 0.000000 7.318577 2.156244 4.832129 2.762418 3.786769 2.765600 1.098845 3.446587 3.737983 5.135850 6.118433 2.765839 6.296855 7.216969 4.743150 6.549234 6.980011 8.477819 5.592305 7.907157 6.660087 8.775942 3.604961 2.358124 4.475694 3.073441 3.771348 0.000000 6.529505 2.156369 4.489046 2.808040 3.140774 3.474732 1.097079 2.723524 2.638845 4.955188 5.645317 4.119936 5.885455 6.549732 5.024244 6.210171 6.707302 7.767017 5.939546 7.467123 6.716355 8.163459 3.838255 2.902644 3.609450 3.671999 4.265751 1.791514 0.000000 8.118233 2.151341 5.719237 3.502261 4.382083 2.706404 1.101504 2.711931 4.309064 6.337243 6.794682 3.410926 7.435437 7.879029 6.237455 7.050920 8.285007 9.011824 7.204697 8.280053 8.169232 9.182301 4.247344 3.632893 4.681224 2.401158 3.666720 1.801328 1.800237 0.000000 7.814573 2.150713 5.455601 3.491785 4.089501 2.646379 2.737414 1.101278 4.512132 6.547792 6.054216 4.114343 7.606870 7.137791 6.881145 5.939125 8.759467 7.979202 8.120778 6.901599 8.978369 7.863668 3.824248 4.271183 3.774698 2.332646 2.866252 3.734214 3.103407 2.493967 0.000000 6.174959 2.161139 4.194416 2.832503 2.747135 3.450982 2.699665 1.098520 2.946096 5.259958 4.783006 4.747694 6.131603 5.681974 5.841730 4.978212 7.311896 6.589835 7.054068 5.967600 7.707170 6.703680 3.421369 3.700864 2.348302 3.629910 3.642063 3.712143 2.468774 3.023767 1.796437 0.000000 6.642855 2.155931 4.223052 2.720885 3.104529 2.733294 3.446522 1.100656 4.040784 5.519568 4.537408 4.157901 6.572942 5.671373 6.051411 4.221998 7.849681 6.394055 7.408600 5.124831 8.208584 6.148093 2.683134 3.762562 2.529046 3.053444 2.383964 4.283656 3.715992 3.728551 1.800922 1.799782 0.000000 4.786391 3.156898 3.485827 3.014092 2.213722 4.716058 2.988728 3.135350 1.106026 4.008891 4.403669 5.521438 4.581418 4.977276 4.623477 5.222478 5.552082 6.149485 5.564801 6.332054 5.970946 6.735571 3.977601 3.401919 2.481227 5.136185 5.138296 3.610067 2.085354 3.740158 3.894341 2.298321 3.782697 0.000000 4.273635 3.580070 2.904397 2.863752 2.212233 4.970131 3.298968 4.219711 1.103989 2.798761 4.178186 5.290025 3.432653 4.755288 3.090261 5.230637 4.152378 6.118429 3.847315 6.487409 4.314739 6.864669 3.853999 2.680466 3.103954 5.618941 5.475455 3.360986 2.598671 4.305243 5.067220 3.715895 4.782014 1.798253 0.000000 3.068372 4.348612 2.689532 3.555678 2.171225 5.830729 4.448840 4.430117 1.103202 2.909893 3.437131 6.458422 3.051743 3.620957 3.883324 4.597981 4.065020 4.855597 4.704465 5.610173 4.777464 5.717592 4.325847 3.830388 2.535787 6.471843 6.075553 4.825328 3.655588 5.355099 5.367511 3.663523 4.750337 1.773261 1.783696 0.000000 9.237605 3.533566 6.182694 4.037592 5.596698 2.140085 4.079592 4.620838 6.479857 6.803165 7.054084 1.104404 8.216380 8.449675 6.277888 6.762439 9.033684 9.423157 7.304102 7.938904 8.629151 9.195874 3.778508 3.903348 5.978495 2.488653 2.479733 3.775379 5.131975 4.189121 4.683127 5.575167 4.752506 6.562548 6.389044 7.511133 0.000000 7.663068 2.931889 4.641960 2.770397 4.280047 2.208674 3.567253 4.284196 5.201782 5.108820 5.628209 1.102024 6.524387 6.986081 4.519969 5.546151 7.295501 8.051923 5.565295 6.837924 6.883624 7.987264 2.550838 2.386781 4.868202 3.118898 2.555912 3.114099 4.426210 4.134328 4.740385 5.038626 4.408348 5.527100 5.023304 6.171892 1.771848 0.000000 8.624544 2.946807 5.735110 3.508985 4.997674 2.211255 2.862243 4.318601 5.505552 6.125919 6.876177 1.102377 7.476421 8.175662 5.489482 6.939671 8.161820 9.326892 6.373095 8.258504 7.671443 9.360723 3.742352 3.072274 5.596778 2.549397 3.120418 2.238745 3.875000 3.076245 4.442083 5.042041 4.810897 5.544932 5.203144 6.584437 1.770720 1.797461 0.000000 4.993825 4.295833 2.716222 2.952886 3.276787 4.834993 4.643533 5.483814 3.844962 2.174716 3.935292 4.371598 3.430591 4.879590 1.095409 4.622387 3.917951 6.153099 2.176385 5.959820 3.438373 6.615386 3.149871 2.164975 4.276434 5.849679 5.086390 4.147789 4.751136 5.693810 6.391274 5.610264 5.616415 4.753889 3.365088 4.384490 5.247043 3.480325 4.545773 0.000000 4.992059 4.349696 2.703137 3.281001 3.177856 4.687849 5.715196 4.435068 4.685990 3.940928 2.172567 5.243785 4.890933 3.432463 4.630045 1.096223 6.172017 3.922301 5.974523 2.181468 6.637548 3.442428 2.462802 3.976450 2.905077 5.625272 4.015220 6.010621 5.894847 6.494912 5.390519 4.721824 3.681673 5.273752 5.279554 4.969494 5.775800 4.667163 6.120015 4.363349 0.000000 2.936959 8.018128 4.662549 6.663179 5.624340 9.149840 8.135292 8.588815 5.260175 3.452969 5.016508 9.138033 2.174867 4.424277 3.919254 6.346624 1.094796 5.384974 3.441912 7.063152 2.181563 6.651158 7.060030 6.362084 6.268158 10.062693 9.315054 7.960951 7.560584 9.203321 9.620258 8.086192 8.696545 6.241965 4.967285 4.636176 10.113284 8.380456 9.228577 5.011569 6.976338 0.000000 2.944381 8.096263 4.663682 6.877723 5.592356 9.086669 8.985024 7.864955 6.095063 5.018268 3.450633 9.704357 4.429585 2.175376 6.334657 3.921886 5.385115 1.094785 7.049148 3.443515 6.644536 2.181986 6.731463 7.379773 5.261669 9.943845 8.673389 9.348969 8.551219 9.889568 8.895086 7.421894 7.364451 6.802978 6.755104 5.371848 10.475626 9.069603 10.309804 6.957673 5.016465 5.363907 0.000000 5.750840 6.482161 4.667301 5.283714 5.337076 7.076483 6.400344 7.709580 5.336526 3.448757 5.781150 6.387846 3.913116 6.278663 2.176243 6.719478 3.439507 7.545228 1.094848 7.930487 2.179400 8.293089 5.638949 4.373395 6.392688 7.998720 7.481748 5.695050 6.322441 7.419363 8.572603 7.673773 7.984888 6.266578 4.513672 5.612283 7.220755 5.544932 6.247480 2.504853 6.667893 4.347717 8.097083 0.000000 5.752660 6.594694 4.661548 5.685453 5.248254 6.908615 7.992276 6.269595 6.583740 5.788302 3.446179 7.608110 6.292848 3.914500 6.719964 2.176892 7.564632 3.441158 7.936722 1.094858 8.311209 2.179404 4.925505 6.452758 4.642894 7.710299 6.068741 8.419826 8.068626 8.685375 7.122308 6.424987 5.322574 7.099370 7.345892 6.552632 8.003297 7.086833 8.545034 6.655854 2.512210 8.117580 4.348949 8.729499 0.000000 4.989682 8.064365 5.385399 6.770077 6.243680 8.965099 7.960179 9.021381 5.912182 3.938175 6.188391 8.551479 3.432825 6.108469 3.441271 7.393592 2.174001 7.246100 2.181854 8.374450 1.094469 8.309142 7.200471 6.090417 7.171061 9.881183 9.303578 7.457071 7.572224 9.016258 9.972762 8.713428 9.268541 6.891439 5.203496 5.713722 9.468904 7.740798 8.450144 4.345020 7.704062 2.509149 7.465327 2.515353 9.331305 0.000000 4.993241 8.178877 5.380953 7.116451 6.178302 8.838710 9.381077 7.779246 7.140236 6.188984 3.933023 9.554894 6.115766 3.432241 7.380109 3.441108 7.252580 2.174100 8.362025 2.181309 8.308858 1.094432 6.628004 7.810003 5.588867 9.653627 8.153484 9.828901 9.185830 10.166973 8.712160 7.601730 6.984288 7.726856 7.928989 6.711681 10.115597 8.972579 10.368793 7.678690 4.349510 7.473552 2.508992 9.310303 2.514283 9.227921 0.000000 C19H25N2S(1+) 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 0 288.28169999999983 AuxInfo=1/0/N:12,9,7,8,6,19,20,21,22,15,16,17,18,4,5,10,11,13,14,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.4/rA:47SN4NCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s5;s3;s3;s6;s1s10;s1s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3361297 0.1963713 0.1475320 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 86441 LenC2= 15487 LenP2D= 48271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.22D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1244.68976490462 -1244.76154238326 -0.071777478645 -1245.03157402507 -0.270031641806 -1245.04824261391 -0.016668588834 -1245.08783416986 -0.039591555957 -1245.09075128703 -0.002917117172 -1245.09089484828 -0.000143561247 -1245.09092640015 -0.000031551873 -1245.09093236359 -0.000005963438 -1245.09136472792 -0.000432364325 -1245.09136606674 -0.000001338823 -1245.09136582966 0.000000237078 -1245.09136626089 -0.000000431228 -1245.09136628236 -0.000000021474 -1245.09136628435 -0.000000001986 -1245.09136628452 -0.000000000175 -1245.09136628455 -0.000000000028 -1245.09136628453 0.000000000025 -1245.09136628 18 1.239487154223e+03 -6.845147133794e+03 2.383341590247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874796. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 5.01D+02 1.06D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.07D+02 1.84D+00. 141 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 6.09D-01 7.58D-02. 141 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 2.20D-04 1.25D-03. 74 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.97D-08 1.28D-05. 7 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 3.31D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.47D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 648 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.191 4.903 276.606 -24.121 2.192 163.329 437.979 6.540 505.828 -86.763 8.093 301.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6029.100S 2017-04-14T15:03:35.000+02:00 -88.18969 -14.27626 -14.12538 -10.10604 -10.09620 -10.09280 -10.09166 -10.08035 -10.04625 -10.04520 -10.03980 -10.03289 -10.03186 -10.00983 -10.00691 -10.00540 -10.00236 -10.00097 -10.00093 -9.99928 -9.99909 -9.99714 -7.79096 -5.81399 -5.80927 -5.80018 -1.07331 -0.98069 -0.88148 -0.87743 -0.85814 -0.84102 -0.83056 -0.82120 -0.79472 -0.78276 -0.77337 -0.75503 -0.75151 -0.72016 -0.70529 -0.67742 -0.65826 -0.64078 -0.63710 -0.62381 -0.61570 -0.60516 -0.60047 -0.58170 -0.56634 -0.55554 -0.54505 -0.52896 -0.52717 -0.52183 -0.51844 -0.51658 -0.51033 -0.50900 -0.50213 -0.50045 -0.48877 -0.48554 -0.47917 -0.47726 -0.47085 -0.46638 -0.46318 -0.44616 -0.44401 -0.43660 -0.42905 -0.42042 -0.41672 -0.40557 -0.39664 -0.38574 -0.35304 -0.34525 -0.32487 -0.31945 -0.29517 -0.27014 -0.14135 -0.13650 -0.13281 -0.13094 -0.12668 -0.08650 -0.08519 -0.08123 -0.07863 -0.07582 -0.06729 -0.05832 -0.04239 -0.03847 -0.03243 -0.02791 -0.02321 -0.01419 -0.00322 0.00052 0.00624 0.01112 0.01222 0.01695 0.02685 0.02918 0.03398 0.03972 0.04475 0.04751 0.04853 0.05183 0.05919 0.06125 0.06760 0.06776 0.07103 0.07785 0.08173 0.09416 0.10041 0.10545 0.11776 0.12010 0.12135 0.12404 0.14133 0.14727 0.14903 0.15354 0.15752 0.15821 0.16418 0.17284 0.18245 0.18285 0.18608 0.19210 0.19786 0.20029 0.20661 0.21251 0.22033 0.22553 0.23328 0.24523 0.24681 0.25165 0.25224 0.26045 0.26733 0.27170 0.27475 0.27802 0.27947 0.28027 0.29000 0.29462 0.29820 0.30876 0.31251 0.31897 0.32094 0.32242 0.32762 0.33441 0.33555 0.34542 0.35371 0.36021 0.36951 0.38009 0.38613 0.39149 0.40142 0.41869 0.42516 0.43436 0.44690 0.46369 0.47501 0.48604 0.49411 0.51730 0.52353 0.52714 0.52881 0.54631 0.55684 0.56131 0.57624 0.59970 0.60837 0.61266 0.61551 0.64515 0.66211 0.67463 0.68726 0.70292 0.73857 0.75181 0.76530 0.77047 0.78157 0.79535 0.81186 0.83456 0.83642 0.84502 0.85438 0.85770 0.86554 0.88580 0.89152 0.89974 0.91007 0.91756 0.92652 0.92788 0.94961 0.97295 0.98374 0.99886 1.01329 1.02050 1.03155 1.03301 1.03999 1.04590 1.06588 1.07316 1.08611 1.09423 1.11613 1.12312 1.14782 1.15383 1.16420 1.19040 1.20124 1.23609 1.30625 1.35009 1.36800 1.39371 1.45915 1.49722 5.05043 5.08207 5.16820 7.42161 22.18854 22.26048 22.32767 22.40915 22.41118 22.42509 22.44916 22.47057 22.47849 22.48276 22.49177 22.51585 22.53647 22.57450 22.57732 22.58212 22.60304 22.68691 22.69562 31.30930 31.48998 191.68916 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 S 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 0.239657 -0.108888 -0.334632 -0.359121 -0.121756 -0.296871 -0.569860 -0.569343 -0.707907 0.462541 0.469340 -0.691770 -0.316007 -0.315425 -0.334457 -0.369527 -0.267710 -0.257142 -0.236109 -0.221550 -0.231002 -0.233422 0.275598 0.272470 0.254555 0.255512 0.261344 0.267617 0.283038 0.257163 0.258673 0.272367 0.272845 0.190312 0.238886 0.284696 0.271002 0.254647 0.242525 0.222701 0.224177 0.264230 0.263169 0.242056 0.241679 0.249771 0.249932 1.00000 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 S N N C C C C C C C C C C C C C C C C C C C 0.239657 -0.108888 -0.334632 0.188946 0.132799 0.219985 0.237958 0.234542 0.005987 0.462541 0.469340 0.076403 -0.316007 -0.315425 -0.111756 -0.145350 -0.003480 0.006027 0.005947 0.020128 0.018769 0.016510 1.00000 5.49122883e+00 -4.69476206e-01 4.28258201e-01 2.50190525e+02 4.90310777e+00 2.76605703e+02 -2.41212264e+01 2.19229902e+00 1.63328776e+02 -7.5965 0.0020 0.0022 0.0023 6.8692 11.5688 21.5443 40.2319 47.4661 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0416 39.8909 47.3411 63.8529 80.3121 96.1632 106.2590 126.7840 141.6243 159.6091 173.9074 195.3045 232.5081 256.8121 261.0251 265.7760 271.6547 279.6001 295.3640 331.1282 341.5604 360.2310 372.6986 391.7112 405.9959 423.5425 441.5326 445.2440 458.4381 467.1167 492.9619 511.3452 526.8253 561.2592 596.3821 617.3363 659.9797 666.2867 708.8159 723.6912 725.0400 748.3842 760.7012 768.4884 783.1366 806.7797 857.7854 861.3695 868.8531 876.9185 893.8728 910.5455 940.8105 942.2390 954.4918 965.2482 988.4911 988.9755 1017.8842 1021.3329 1030.6529 1037.5648 1049.7319 1064.8946 1072.2528 1084.2431 1111.4519 1119.4645 1126.8095 1135.0930 1137.7874 1174.1664 1174.5462 1178.1838 1209.1750 1218.3733 1220.7968 1233.5020 1260.7616 1268.5656 1280.0636 1311.4938 1341.3296 1350.2852 1363.1694 1365.6954 1371.0753 1375.5740 1397.5882 1410.2432 1424.3437 1425.9235 1430.9919 1441.9839 1448.2343 1452.5311 1456.9885 1462.2046 1466.9224 1469.0558 1475.8988 1481.5912 1484.3607 1487.9928 1492.6779 1500.1882 1571.6976 1581.0658 1584.1773 1599.4682 2982.8281 3009.6091 3016.8571 3021.4775 3028.8476 3034.4000 3037.5443 3074.9427 3086.2481 3098.0301 3100.5240 3116.8189 3120.6095 3126.6512 3133.0774 3138.4155 3145.8661 3146.6295 3146.9671 3155.8439 3155.9776 3156.7607 3172.3589 3175.1657 3175.5990 3.8741 4.8226 3.4672 4.6039 2.2493 2.1444 3.2459 2.2602 3.1819 5.0934 1.9143 1.8266 2.0495 3.1418 2.1115 1.7789 1.8067 1.3045 2.3017 5.2914 2.2083 3.5612 3.1942 2.9411 5.6142 5.8258 2.6892 3.0826 2.8033 2.9115 3.1440 3.5198 4.0245 5.2819 4.1157 5.1681 6.1567 6.4037 4.4098 3.8937 3.5389 2.8319 1.3232 1.5545 1.9922 1.4318 1.4814 1.3789 2.2557 2.8427 1.8787 2.7411 1.4490 1.3834 2.1751 2.6938 1.3372 1.3372 1.8704 5.6898 2.7736 2.1034 3.3685 1.5595 1.4620 2.3410 1.9279 1.6236 2.0049 1.5482 1.6866 1.1012 1.0744 1.8818 1.7235 1.7453 3.1129 1.7966 1.5017 1.6082 1.3557 1.2485 1.2862 1.3243 8.1293 1.3026 2.9516 1.9366 1.2112 1.1765 1.2554 1.9051 2.1707 1.1427 1.1386 2.2733 1.0892 1.7646 1.2802 1.0680 1.0556 1.0475 1.0439 1.0733 1.0541 1.0524 6.4896 6.5112 7.0193 6.7779 1.0384 1.0376 1.0839 1.0584 1.0352 1.0538 1.0395 1.0969 1.1063 1.0975 1.1008 1.1073 1.1031 1.0883 1.0872 1.1048 1.0884 1.1015 1.0905 1.0943 1.1044 1.0946 1.1026 1.1006 1.1007 0.0010 0.0045 0.0046 0.0111 0.0085 0.0117 0.0216 0.0214 0.0376 0.0764 0.0341 0.0411 0.0653 0.1221 0.0848 0.0740 0.0786 0.0601 0.1183 0.3418 0.1518 0.2723 0.2614 0.2659 0.5452 0.6157 0.3089 0.3600 0.3471 0.3743 0.4502 0.5422 0.6581 0.9803 0.8625 1.1605 1.5800 1.6750 1.3054 1.2015 1.0961 0.9345 0.4511 0.5409 0.7199 0.5491 0.6422 0.6028 1.0033 1.2880 0.8844 1.3390 0.7556 0.7236 1.1676 1.4788 0.7698 0.7706 1.1418 3.4969 1.7359 1.3341 2.1870 1.0420 0.9904 1.6215 1.4032 1.1988 1.4998 1.1753 1.2865 0.8945 0.8733 1.5390 1.4847 1.5264 2.7334 1.6106 1.4064 1.5248 1.3088 1.2652 1.3634 1.4226 8.9003 1.4314 3.2692 2.1590 1.3939 1.3786 1.5006 2.2823 2.6189 1.3999 1.4070 2.8259 1.3622 2.2228 1.6231 1.3580 1.3547 1.3547 1.3552 1.4001 1.3838 1.3955 9.4451 9.5898 10.3789 10.2164 5.4436 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