Gaussian 09 GINC-KIMIK2076 CBGUSER 000071118 EM64L-G09RevD.01 6-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 274.21209999999985 0 1 AuxInfo=1/0/N:22,15,20,17,19,7,10,14,18,9,21,8,13,11,5,16,6,12,4,3,2,1/CRV:3.3,4.3,5.3,9.3,11.3,13.3,14.3,16.3,18.3,22.1/rA:45O1NNNCCCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s2s8;s6;s5;s11;s10s12;s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s1s4;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s17;s18;s3;s19;s20;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15514.inp" -scrdir="/scratch/" chk=000071118.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 000071118 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 17 17 18 19 19 20 21 22 22 22 21 6 9 15 16 18 39 14 21 42 6 7 11 23 10 24 8 25 26 9 14 27 28 29 13 30 31 12 17 13 16 18 32 33 34 35 36 19 20 37 38 20 40 41 22 43 44 45 1.2282 1.484 1.4737 1.4661 1.378 1.38 1.0106 1.4309 1.3922 1.0161 1.5915 1.5347 1.5197 1.1004 1.5773 1.1022 1.5302 1.0959 1.0983 1.5325 1.5284 1.0997 1.0979 1.0989 1.4905 1.0957 1.097 1.4005 1.4011 1.4089 1.382 1.3752 1.0959 1.0956 1.0965 1.0943 1.0958 1.3941 1.4044 1.0863 1.0808 1.4039 1.0839 1.088 1.5052 1.0935 1.0933 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 16 16 18 14 14 21 6 6 6 7 7 11 2 2 2 5 5 10 5 5 5 8 8 25 7 7 7 9 9 14 2 2 2 8 8 28 6 6 6 13 13 30 5 5 12 11 11 13 10 10 12 4 4 4 8 8 32 2 2 2 34 34 35 3 3 12 11 11 20 3 3 13 16 16 20 17 17 19 1 1 4 21 21 21 43 43 44 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 9 15 15 18 39 39 21 42 42 7 11 23 11 23 23 5 10 24 10 24 24 8 25 26 25 26 26 9 14 27 14 27 27 8 28 29 28 29 29 13 30 31 30 31 31 12 17 17 13 16 16 12 18 18 8 32 33 32 33 33 34 35 36 35 36 36 12 19 19 20 37 37 13 38 38 20 40 40 19 41 41 4 22 22 43 44 45 44 45 45 110.9766 112.874 108.9008 110.2768 124.9755 124.7474 123.647 117.6663 118.6861 110.1137 111.1285 107.8064 113.2338 108.1155 106.181 109.7683 112.3371 108.5967 112.1974 107.2913 106.4089 110.6541 109.5424 109.9264 109.5127 110.2306 106.897 110.7086 110.5626 108.0586 110.6946 108.2558 108.464 111.9299 109.2796 110.4997 107.8644 110.135 106.9673 110.656 110.4898 109.8751 108.5276 109.0755 108.159 116.7587 127.1286 116.007 127.6796 123.0468 109.273 119.6789 133.499 106.822 110.9802 108.9337 107.5119 110.3167 111.1199 107.8696 110.7601 111.309 112.0943 105.3111 108.1182 108.9727 105.9165 132.7128 121.3704 121.0642 120.7153 118.22 107.7112 120.3319 131.9567 116.4838 122.0434 121.4705 122.0071 119.0398 118.952 125.4191 121.8458 112.7264 109.6826 109.3696 110.3665 109.3092 108.6426 109.4512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 9 9 9 15 15 15 6 6 6 15 15 15 6 6 6 9 9 9 18 18 39 39 16 16 39 39 21 21 21 42 42 42 14 14 42 42 7 7 7 11 11 11 23 23 23 6 6 6 11 11 11 23 23 23 6 6 7 7 23 23 2 2 2 5 5 5 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 14 14 14 27 27 27 7 7 7 9 9 9 27 27 27 6 6 30 30 31 31 5 5 17 17 5 5 12 12 11 11 16 16 11 11 13 13 10 10 12 12 3 3 12 12 11 11 37 37 16 16 40 40 1 1 1 4 4 4 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 6 6 6 6 6 6 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 18 18 18 18 14 14 14 14 14 14 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 5 10 24 5 10 24 8 28 29 8 28 29 34 35 36 34 35 36 12 19 12 19 13 38 13 38 8 32 33 8 32 33 1 22 1 22 2 10 24 2 10 24 2 10 24 8 25 26 8 25 26 8 25 26 12 17 12 17 12 17 13 30 31 13 30 31 13 30 31 9 14 27 9 14 27 9 14 27 2 28 29 2 28 29 2 28 29 4 32 33 4 32 33 4 32 33 12 18 12 18 12 18 13 16 13 16 20 37 20 37 10 18 10 18 3 19 3 19 3 38 3 38 20 40 20 40 19 41 19 41 17 41 17 41 43 44 45 43 44 45 59.2334 -175.1966 -57.7782 -178.2 -52.63 64.7885 -60.3531 -179.7706 62.7877 174.8065 55.389 -62.0527 -175.7835 67.41 -54.9324 -52.0635 -168.8701 68.7875 -0.1524 179.6694 -179.9567 -0.135 0.2212 -179.9422 -179.9739 -0.1373 -90.0027 31.6436 148.2851 89.7026 -148.6511 -32.0096 0.0025 178.942 -179.6999 -0.7605 -56.4469 177.9032 61.3796 177.2607 51.6109 -64.9128 61.2902 -64.3597 179.1167 53.887 174.7228 -68.1007 178.9846 -60.1797 56.9968 -63.6587 57.177 174.3536 -27.9368 155.9749 -152.4853 31.4263 89.0315 -87.0569 -173.3464 66.4283 -52.8376 -49.1118 -169.3372 71.3969 67.9411 -52.2843 -171.5502 -54.0359 -177.0822 64.3566 -174.8893 62.0644 -56.4968 67.7731 -55.2732 -173.8344 57.0169 177.2637 -66.3298 179.9867 -59.7666 56.64 -61.2557 58.9911 175.3976 -60.1517 179.015 59.4255 176.7939 55.9605 -63.6289 58.1625 -62.6708 177.7397 23.9787 -155.9004 145.3699 -34.5092 -97.0054 83.1154 2.2854 -178.0149 178.8159 -1.4844 177.7349 -2.015 1.6211 -178.1288 -0.0697 179.8387 -179.8031 0.1053 -179.7209 0.4325 0.0274 -179.8192 179.6946 -0.1157 -0.1957 179.994 -179.29 0.1552 0.5093 179.9544 -0.7629 179.6005 178.9931 -0.6435 -0.3428 179.2941 -179.7914 -0.1545 -14.9994 104.8691 -134.6647 166.018 -74.1135 46.3528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13895 LenP2D= 44109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.97D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00046 0.00303 0.00521 0.00580 0.00746 0.00844 0.00908 0.01165 0.01222 0.01490 0.01621 0.01806 0.01888 0.01934 0.02033 0.02055 0.02059 0.02109 0.02116 0.02198 0.02224 0.02293 0.02858 0.03391 0.03555 0.03887 0.03996 0.04078 0.04191 0.04272 0.04548 0.04730 0.04939 0.05120 0.05365 0.05448 0.05609 0.05903 0.05971 0.06029 0.06918 0.06998 0.07226 0.07528 0.08128 0.08369 0.09004 0.09242 0.09589 0.09798 0.10493 0.12928 0.13180 0.15145 0.15432 0.15620 0.15729 0.15891 0.15969 0.16000 0.16001 0.16003 0.16009 0.16053 0.16101 0.16209 0.16337 0.16395 0.18862 0.19620 0.20418 0.21715 0.21816 0.22152 0.22247 0.23162 0.23352 0.23974 0.24629 0.24823 0.25431 0.26159 0.27761 0.28134 0.28646 0.29748 0.29973 0.31751 0.32887 0.33059 0.33290 0.33598 0.33682 0.33748 0.33888 0.33921 0.34004 0.34055 0.34087 0.34135 0.34156 0.34195 0.34209 0.34281 0.34416 0.34477 0.34643 0.35045 0.35295 0.35529 0.35563 0.35873 0.35951 0.39121 0.40250 0.40671 0.41542 0.44074 0.44634 0.45000 0.45186 0.45735 0.45876 0.46310 0.46632 0.49092 0.51045 0.81119 RFO step: Lambda=-3.49007942D-09. 1 2 3 0.00276937 0.00001023 0.00000000 0.00000820 0.00000002 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.39793 2.82300 2.80479 2.79733 2.64918 2.67653 1.92228 2.78020 2.62426 1.92817 2.97419 2.92155 2.89245 2.10209 2.95466 2.12654 2.91473 2.09296 2.10024 2.91095 2.92703 2.09323 2.09083 2.12621 2.85033 2.08703 2.09733 2.66675 2.66415 2.71440 2.69484 2.63175 2.08825 2.09611 2.08689 2.08193 2.11626 2.67356 2.70523 2.07022 2.05738 2.67105 2.07004 2.07182 2.88693 2.08564 2.08544 2.08669 1.95126 1.99323 1.92468 1.90980 2.19467 2.17870 2.13480 2.07213 2.07609 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0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00254 -0.00252 -0.00251 -0.00262 -0.00260 -0.00259 2.39794 2.82300 2.80480 2.79735 2.64918 2.67653 1.92228 2.78018 2.62429 1.92818 2.97420 2.92155 2.89245 2.10209 2.95464 2.12654 2.91479 2.09299 2.10023 2.91095 2.92699 2.09324 2.09082 2.12619 2.85034 2.08703 2.09733 2.66675 2.66415 2.71440 2.69484 2.63176 2.08825 2.09617 2.08689 2.08193 2.11625 2.67356 2.70523 2.07022 2.05738 2.67104 2.07003 2.07182 2.88694 2.08567 2.08541 2.08670 1.95122 1.99321 1.92468 1.90980 2.19467 2.17870 2.13496 2.07208 2.07599 1.93308 1.94444 1.83926 1.96845 1.88075 1.89159 1.89962 1.93136 1.92474 1.96419 1.86933 1.87355 1.94816 1.90827 1.90347 1.91822 1.91294 1.87111 1.91059 1.96329 1.90351 1.91073 1.88152 1.89236 1.95611 1.88443 1.94005 1.90885 1.90160 1.87062 1.92017 1.92143 1.88020 1.93000 1.94193 1.86889 2.02081 2.23148 2.03050 2.22190 2.15228 1.90899 2.07806 2.34980 1.85528 1.98711 1.84993 1.90374 1.91787 1.91176 1.89049 1.89738 1.93629 1.97914 1.87358 1.88342 1.89049 1.84840 2.33471 2.10008 2.10697 2.10952 2.06670 1.90229 2.10241 2.27848 2.03468 2.14042 2.10808 2.14183 2.07014 2.07121 2.13576 2.13251 2.01490 1.90210 1.90262 1.98467 1.87052 1.90004 1.90056 1.03919 -3.07699 -1.00666 -3.04346 -0.87645 1.19388 -1.06394 3.11583 1.06877 2.98170 0.87828 -1.16878 -3.08586 1.14097 -0.99105 -0.87151 -2.92787 1.22329 0.00541 -3.13568 3.13951 -0.00157 -0.00656 3.13385 -3.14075 -0.00035 -1.84914 0.26105 2.29307 1.27365 -2.89935 -0.86732 -0.01083 3.13663 -3.13358 0.01388 -0.97965 -3.12709 1.10114 3.09743 0.94999 -1.10497 1.04961 -1.09782 3.13040 0.94571 3.07183 -1.17052 3.13841 -1.01866 1.02218 -1.05770 1.06842 3.10926 -0.50478 2.66813 -2.69132 0.48158 1.51106 -1.59922 -3.02524 1.12664 -0.90560 -0.89567 -3.02697 1.22398 1.15680 -0.97451 -3.00675 -0.92502 -3.05335 1.12970 -3.04539 1.10946 -0.99067 1.18569 -0.94264 -3.04277 0.97696 3.06615 -1.17751 3.13653 -1.05747 0.98205 -1.09148 0.99771 3.03723 -1.09385 3.11756 1.04272 3.06108 0.98931 -1.08553 1.01270 -1.05908 -3.13392 0.42909 -2.70120 2.55531 -0.57498 -1.65326 1.49964 0.03860 -3.10973 -3.13058 0.00428 3.10304 -0.03542 -0.00709 3.13763 0.00092 3.13413 -3.13471 -0.00150 -3.13832 0.00285 -0.00241 3.13876 3.13613 -0.00411 0.00484 -3.13541 3.13417 -0.00483 -0.00685 3.13733 0.00310 -3.13657 -3.14154 0.00197 0.00405 -3.13946 -3.14008 -0.00041 -1.02246 1.01373 3.13775 2.11327 -2.13373 -0.00971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.021845 0.002768 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.957673e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 17 17 18 19 19 20 21 22 22 22 21 6 9 15 16 18 39 14 21 42 6 7 11 23 10 24 8 25 26 9 14 27 28 29 13 30 31 12 17 13 16 18 32 33 34 35 36 19 20 37 38 20 40 41 22 43 44 45 1.2689 1.4939 1.4842 1.4803 1.4019 1.4164 1.0172 1.4712 1.3887 1.0203 1.5739 1.546 1.5306 1.1124 1.5635 1.1253 1.5424 1.1075 1.1114 1.5404 1.5489 1.1077 1.1064 1.1251 1.5083 1.1044 1.1099 1.4112 1.4098 1.4364 1.426 1.3927 1.1051 1.1092 1.1043 1.1017 1.1199 1.4148 1.4315 1.0955 1.0887 1.4135 1.0954 1.0964 1.5277 1.1037 1.1036 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 16 16 18 14 14 21 6 6 6 7 7 11 2 2 2 5 5 10 5 5 5 8 8 25 7 7 7 9 9 14 2 2 2 8 8 28 6 6 6 13 13 30 5 5 12 11 11 13 10 10 12 4 4 4 8 8 32 2 2 2 34 34 35 3 3 12 11 11 20 3 3 13 16 16 20 17 17 19 1 1 4 21 21 21 43 43 44 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 9 15 15 18 39 39 21 42 42 7 11 23 11 23 23 5 10 24 10 24 24 8 25 26 25 26 26 9 14 27 14 27 27 8 28 29 28 29 29 13 30 31 30 31 31 12 17 17 13 16 16 12 18 18 8 32 33 32 33 33 34 35 36 35 36 36 12 19 19 20 37 37 13 38 38 20 40 40 19 41 41 4 22 22 43 44 45 44 45 45 111.7987 114.2034 110.276 109.4233 125.7451 124.8301 122.315 118.7245 118.951 110.7557 111.4097 105.3813 112.7857 107.7584 108.3797 108.8407 110.6571 110.2801 112.5409 107.1043 107.3465 111.6162 109.3435 109.0596 109.9003 109.6072 107.2073 109.4702 112.4902 109.0636 109.4792 107.8017 108.4191 112.077 107.9694 111.1562 109.3699 108.9536 107.179 110.0187 110.0906 107.727 110.5801 111.2645 107.0794 115.7847 127.8539 116.3391 127.3055 123.3166 109.377 119.064 134.6338 106.2998 113.8555 106.0071 109.0617 109.8704 109.5433 108.3238 108.7116 110.9419 113.3967 107.3481 107.9117 108.3166 105.9053 133.7692 120.3255 120.7202 120.8657 118.4139 108.9934 120.4594 130.5471 116.5786 122.6372 120.784 122.7181 118.6101 118.6718 122.3641 122.1842 115.4508 108.9777 109.0144 113.7157 107.173 108.8668 108.8909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 9 9 9 15 15 15 6 6 6 15 15 15 6 6 6 9 9 9 18 18 39 39 16 16 39 39 21 21 21 42 42 42 14 14 42 42 7 7 7 11 11 11 23 23 23 6 6 6 11 11 11 23 23 23 6 6 7 7 23 23 2 2 2 5 5 5 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 14 14 14 27 27 27 7 7 7 9 9 9 27 27 27 6 6 30 30 31 31 5 5 17 17 5 5 12 12 11 11 16 16 11 11 13 13 10 10 12 12 3 3 12 12 11 11 37 37 16 16 40 40 1 1 1 4 4 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 6 6 6 6 6 6 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 18 18 18 18 14 14 14 14 14 14 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 5 10 24 5 10 24 8 28 29 8 28 29 34 35 36 34 35 36 12 19 12 19 13 38 13 38 8 32 33 8 32 33 1 22 1 22 2 10 24 2 10 24 2 10 24 8 25 26 8 25 26 8 25 26 12 17 12 17 12 17 13 30 31 13 30 31 13 30 31 9 14 27 9 14 27 9 14 27 2 28 29 2 28 29 2 28 29 4 32 33 4 32 33 4 32 33 12 18 12 18 12 18 13 16 13 16 20 37 20 37 10 18 10 18 3 19 3 19 3 38 3 38 20 40 20 40 19 41 19 41 17 41 17 41 43 44 45 43 44 59.5359 -176.3031 -57.6827 -174.3799 -50.219 68.4015 -60.9507 178.5315 61.2438 170.8446 50.3267 -66.9609 -176.808 65.3713 -56.7846 -49.9318 -167.7525 70.0916 0.3057 -179.6633 179.8803 -0.0887 -0.3746 179.5593 -179.954 -0.0201 -105.5978 15.2991 131.7332 73.2736 -165.8295 -49.3954 -0.6421 179.6898 -179.511 0.8208 -56.1335 -179.1719 63.0876 177.4637 54.4253 -63.3152 60.1328 -62.9055 179.3539 54.195 176.0076 -67.0563 179.8293 -58.3581 58.578 -60.5902 61.2224 178.1586 -28.9178 152.8789 -154.1981 27.5986 86.5811 -91.6222 -173.3308 64.5541 -51.8843 -51.315 -173.4302 70.1315 66.2822 -55.8329 -172.2713 -53.009 -174.9585 64.7177 -174.4995 63.551 -56.7729 67.9237 -54.0258 -174.3496 55.9765 175.6783 -67.465 179.7153 -60.5829 56.2738 -62.5372 57.1646 174.0214 -62.6329 178.6542 59.7717 175.4226 56.7097 -62.1728 58.0621 -60.6509 -179.5333 24.5851 -154.7668 146.4095 -32.9424 -94.7244 85.9236 2.2104 -178.1717 -179.3726 0.2454 177.7878 -2.0301 -0.407 179.7751 0.0514 179.571 -179.6102 -0.0906 -179.8104 0.1637 -0.1325 179.8415 179.6891 -0.2359 0.2792 -179.6458 179.5718 -0.2782 -0.3937 179.7564 0.1783 -179.7114 -179.9994 0.1109 0.2325 -179.8778 -179.9145 -0.0249 -58.4374 58.2266 179.9234 121.2314 -122.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:22,15,20,17,19,7,10,14,18,9,21,8,13,11,5,16,6,12,4,3,2,1/CRV:3.3,4.3,5.3,9.3,11.3,13.3,14.3,16.3,18.3,22.1/rA:45O1NNNCCCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s2s8;s6;s5;s11;s10s12;s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s1s4;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s17;s18;s3;s19;s20;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.661063 0.000000 10.253956 6.021953 0.000000 2.329938 4.928581 8.847342 0.000000 5.635514 2.516456 4.660053 4.360490 0.000000 6.368579 1.483977 4.619795 5.227613 1.591480 0.000000 4.554202 2.944974 5.962272 2.929084 1.534731 2.562827 0.000000 3.562886 2.491502 7.114902 2.439185 2.520669 2.938522 1.530236 0.000000 4.661138 1.473734 7.019096 3.785965 2.920570 2.437192 2.519694 1.532540 0.000000 7.688136 2.543501 3.701047 6.709584 2.630130 1.577338 3.973464 4.425170 3.852383 0.000000 6.824592 3.858825 3.551708 5.333730 1.519739 2.566333 2.550528 3.892216 4.335649 3.008729 0.000000 8.066398 4.251988 2.203045 6.656206 2.487518 2.812022 3.778248 4.966391 5.066168 2.507175 1.400545 0.000000 8.501075 3.839996 2.224940 7.287894 2.956277 2.523524 4.383181 5.249977 4.960542 1.490480 2.521637 1.408872 0.000000 2.903059 3.834478 8.396772 1.430875 3.875436 4.335723 2.514102 1.528438 2.518003 5.877461 5.063253 6.240088 6.642563 0.000000 6.753109 1.466080 6.530526 6.149845 3.851094 2.458239 4.323291 3.771994 2.391874 2.932752 5.021149 5.113594 4.356390 4.907548 0.000000 9.254187 5.618794 1.378019 7.751673 3.792377 4.163553 4.956193 6.255265 6.412206 3.678741 2.445912 1.382006 2.276005 7.448016 6.400742 0.000000 7.039069 5.091213 4.116844 5.386633 2.615948 3.888340 3.061739 4.556795 5.313624 4.400071 1.401094 2.376015 3.729377 5.447336 6.326657 2.770550 0.000000 9.863416 5.119266 1.380002 8.618889 4.294041 3.850032 5.699218 6.618196 6.279646 2.633368 3.601530 2.235532 1.375226 7.990542 5.426408 2.263053 4.568036 0.000000 9.438943 6.548148 2.539437 7.812997 4.385357 5.111475 5.268032 6.713936 7.129627 4.908390 2.871548 2.420621 3.601479 7.735836 7.484167 1.394108 2.456289 3.636986 0.000000 8.387928 6.289350 3.725579 6.704193 3.884445 4.962163 4.442497 5.947292 6.621823 5.163445 2.442583 2.740680 4.133925 6.809644 7.417390 2.379069 1.404435 4.575178 1.403876 0.000000 1.228177 5.684430 9.753697 1.392212 5.213537 6.136291 3.964844 3.307543 4.636701 7.523104 6.230635 7.555152 8.161571 2.488610 6.899863 8.657591 6.255559 9.504073 8.701835 7.562417 0.000000 2.392676 6.936679 10.316509 2.413103 6.032494 7.184823 4.819923 4.538479 5.977139 8.511750 6.787446 8.164803 8.956756 3.782452 8.235142 9.116257 6.511880 10.244373 8.941163 7.681296 1.505206 0.000000 5.376177 2.747095 5.008918 4.518944 1.100364 2.194232 2.148577 2.766799 3.294166 2.876860 2.110080 2.944932 3.301619 4.183695 4.107498 4.197483 3.063242 4.599586 4.787301 4.289627 5.098108 5.878382 0.000000 6.833316 2.111955 4.646884 5.405939 2.188722 1.102229 2.778238 3.274369 2.652541 2.164526 2.817373 2.994862 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6.110532 8.541529 9.699632 3.833328 2.483826 5.676293 4.955173 5.316139 4.804599 4.341694 0.000000 7.978480 2.672958 4.304556 6.981411 2.908630 2.175587 4.294642 4.584767 4.090891 1.109859 3.488534 3.108856 2.172813 6.118323 3.078366 4.290448 4.855599 3.202223 5.487165 5.679102 7.828149 8.868842 2.666750 3.086405 4.991215 4.857605 4.500936 4.705007 4.672447 1.780871 0.000000 2.378009 4.128028 9.349500 2.069364 4.735149 4.971632 3.520669 2.187196 2.734412 6.431403 6.049276 7.161755 7.403867 1.105052 5.002693 8.472306 6.533202 8.780057 8.841853 7.942218 2.538238 4.045427 4.903733 5.149545 3.850744 3.782367 2.507446 2.504581 3.018903 6.869498 6.549951 0.000000 3.720020 4.152557 8.514231 2.112050 4.216794 4.521753 2.814897 2.186084 2.776150 6.083611 5.248459 6.379891 6.799550 1.109214 5.123344 7.565573 5.569562 8.110097 7.812332 6.888378 3.278649 4.497269 4.762275 4.358288 3.217489 2.556249 3.089812 3.138819 2.502605 6.532766 6.480042 1.795052 0.000000 6.580517 2.111788 7.679665 6.263963 4.606668 3.432839 4.866503 3.989457 2.583606 3.944273 5.938008 6.155362 5.420824 4.926991 1.104334 7.514383 7.195604 6.522935 8.563072 8.386873 6.922282 8.366186 4.665728 3.803151 5.844607 5.199552 4.117281 2.234374 3.015068 3.676877 3.941384 4.734209 5.184045 0.000000 7.746275 2.137942 6.282272 7.117327 4.198167 2.815931 5.000532 4.616346 3.391379 2.608758 5.248719 5.093764 4.078897 5.885465 1.101709 6.348390 6.630309 5.012495 7.553079 7.635279 7.902687 9.230055 4.218164 3.320610 5.971810 5.363769 4.702676 3.546615 3.811851 2.141834 2.562430 5.963918 6.128029 1.777322 0.000000 7.497345 2.182182 6.608710 6.640810 4.270096 2.795927 4.679642 4.280727 2.823217 3.229259 5.301903 5.302669 4.508204 5.259135 1.119877 6.541996 6.571550 5.480331 7.631045 7.605753 7.582779 8.971439 4.694703 2.689301 5.770749 4.690887 4.761275 3.068463 2.695948 2.704894 3.710192 5.363011 5.195244 1.798440 1.800932 0.000000 6.838977 5.331732 5.281397 4.787289 2.923667 4.340734 2.810174 4.280801 5.283726 5.151094 2.184583 3.407568 4.712392 4.965957 6.703274 3.915266 1.095514 5.661838 3.466316 2.177603 5.858113 6.117924 3.374175 4.442340 2.236148 2.903954 4.597698 6.276792 5.436742 6.120918 5.509710 6.024286 5.058407 7.421276 7.099476 6.951632 0.000000 11.155718 5.650800 2.180543 9.708696 5.209778 4.536221 6.647155 7.458696 6.932156 3.169692 4.685438 3.336759 2.257460 8.875725 5.704296 3.322143 5.705676 1.088718 4.685175 5.691350 10.785740 11.697968 5.446117 4.637298 7.275787 6.749370 7.680776 7.733288 7.044772 3.086721 3.590928 9.507298 8.907884 6.751755 5.110839 5.685949 6.741982 0.000000 11.818086 7.069123 1.017225 10.056051 5.721735 5.668440 7.018698 8.221053 8.101881 4.731219 4.560651 3.244152 3.261259 9.513214 7.531245 2.160129 4.973086 2.164853 2.981269 4.330787 11.193849 11.836141 6.062488 5.631986 7.351221 6.998044 8.503004 9.076363 8.138530 5.067216 5.220035 10.352213 9.474489 8.615251 7.163497 7.493422 6.063845 2.551345 0.000000 11.039105 7.660270 2.976688 9.036593 5.534381 6.202970 6.395342 7.875168 8.275549 5.939988 4.010954 3.473596 4.543321 8.894542 8.581267 2.207533 3.486231 4.294240 1.095416 2.186931 10.157221 10.460990 5.952813 6.119029 6.316782 6.290541 8.195368 9.349488 8.285925 6.649137 6.434240 9.904392 8.826228 9.601469 8.528705 8.609943 4.359449 5.157142 2.995609 0.000000 9.290043 7.248129 4.720105 7.210487 4.815663 5.968070 5.135257 6.660123 7.460609 6.295105 3.448642 3.863569 5.284452 7.389795 8.462258 3.402667 2.180462 5.673976 2.164924 1.096362 8.263637 8.345791 5.249349 5.922784 4.706660 5.033386 6.982908 8.515348 7.498506 7.194264 6.735543 8.462127 7.351359 9.338470 8.672664 8.585399 2.477819 6.720652 5.140561 2.500206 0.000000 3.228463 5.424946 8.779629 1.020345 4.474345 5.497866 2.997432 2.962370 4.359705 6.942922 5.190298 6.569444 7.366805 2.156037 6.732285 7.587136 5.001454 8.662981 7.477592 6.266068 2.083598 2.585376 4.739113 5.605011 2.459550 3.141941 3.300791 4.810974 4.521606 7.696863 7.154512 2.984657 2.465557 6.881183 7.556813 7.049293 4.116714 9.612623 9.704206 8.425000 6.451814 0.000000 2.763271 8.053834 11.931502 3.191547 7.493519 8.481432 6.134578 5.603302 6.893867 9.873421 8.317654 9.704691 10.448454 4.499839 9.234358 10.727683 8.068377 11.778351 10.547199 9.263807 2.156059 1.103673 7.436556 8.745467 5.529729 6.453804 5.467954 6.883610 7.220189 10.618286 9.858573 4.524149 5.017497 9.062112 10.055654 9.699981 7.096740 12.702735 12.858900 11.449431 9.286673 3.358397 0.000000 2.762532 7.467586 11.079582 3.197176 6.725700 7.844086 5.596806 5.155118 6.554800 9.081136 7.530609 8.884735 9.620596 4.501904 8.735615 9.898284 7.315840 10.929159 9.747314 8.507208 2.156453 1.103566 6.443598 8.306109 4.871466 6.183340 4.726372 6.604514 7.113207 9.918593 8.911856 4.630441 5.290976 8.622607 9.412122 9.359625 6.396701 11.848026 11.999627 10.652647 8.576448 3.360174 1.776284 0.000000 3.370055 7.345219 10.474021 2.580072 6.295343 7.482685 4.986235 4.876635 6.338398 8.823890 6.892457 8.300137 9.193785 4.050962 8.674762 9.208468 6.469062 10.464465 8.909421 7.586628 2.215887 1.104230 6.291926 7.732036 4.182983 5.298376 4.815063 6.607275 6.653210 9.662803 8.866008 4.499484 4.529182 8.714389 9.434720 9.120798 5.449051 11.445112 11.361360 9.768319 7.542926 2.247242 1.795997 1.796179 0.000000 0.4900631 0.1488537 0.1176055 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= 256 256 256 256 257 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13747 LenP2D= 43467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.27D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 256 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -937.519438474801 -937.542255015072 -0.022816540272 -937.800158466836 -0.257903451763 -937.039956086588 0.760202380248 -937.879159608205 -0.839203521617 -937.945126505454 -0.065966897249 -937.948433877089 -0.003307371634 -937.948690043068 -0.000256165979 -937.948749914950 -0.000059871882 -937.948754350392 -0.000004435442 -937.948723595323 0.000030755069 -937.948731260219 -0.000007664895 -937.948729318744 0.000001941474 -937.948731534701 -0.000002215957 -937.948731609926 -0.000000075225 -937.948731610787 -0.000000000861 -937.948731610848 -0.000000000061 -937.948731610859 -0.000000000011 -937.948731611 18 9.345108332592e+02 -5.779094704640e+03 2.108799866933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. -1.61210902e+00 4.84698562e-01 1.18090326e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 7 7 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 0.015978596 -0.046523030 -0.023764228 0.001972592 -0.000330543 -0.008015025 -0.028814238 0.014689564 0.001933327 0.015924338 0.015124240 -0.004780463 -0.006518478 -0.007718839 0.007164002 -0.006009183 0.008428229 -0.017232411 -0.003299923 -0.002853155 -0.004595812 -0.005195540 -0.003280775 0.003590778 0.004543348 0.006388842 -0.012034833 0.008602948 -0.000800873 0.004205266 0.005659741 0.000796574 -0.000427072 0.028817004 -0.005088416 0.000401052 0.010231452 -0.018575565 -0.001563297 -0.003046200 -0.012572112 0.000999356 -0.001305347 -0.004165315 -0.010539145 -0.019074057 0.016719020 0.003339974 0.014607231 -0.006201916 0.000185023 -0.004223953 -0.016340068 -0.001955317 -0.001335932 0.010669027 0.001327598 -0.011760296 0.009932458 0.001378003 -0.018578052 0.034296442 0.025121009 0.004302921 0.007125293 0.000632297 0.003042440 -0.005309319 -0.006724095 -0.003795105 0.003093784 0.014001633 0.001989958 0.006100395 -0.002429876 -0.002559927 -0.000383931 0.007789318 0.002316669 -0.001966713 -0.004491720 0.002221259 -0.005761287 -0.002278298 -0.001798959 0.000941271 0.015997703 0.001736646 -0.007462033 0.000832309 0.005875885 -0.003832699 -0.006336632 0.004910035 -0.004277351 -0.001874672 -0.003593254 -0.003535630 0.007866368 0.006669261 -0.000187788 0.000018509 -0.005902973 -0.000265533 -0.002265090 -0.005245104 -0.003923608 0.013896057 0.006287118 0.002147947 0.001005627 -0.001656808 -0.005310013 -0.000776470 -0.005854339 0.001644213 0.000147834 -0.005693373 0.005678437 0.001111074 0.000366219 0.005470080 0.000855137 0.000647454 0.004021823 -0.000089466 0.002356613 0.000218333 -0.003180916 -0.004255631 0.006370399 -0.003602454 0.000456944 0.006810143 0.005158041 0.046523030 0.009702216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.965822138465 -937.966105754655 -0.000283616189 -937.966107110226 -0.000001355572 -937.966081513316 0.000025596910 -937.966081116935 0.000000396381 -937.966081749855 -0.000000632920 -937.966087886882 -0.000006137027 -937.966088126822 -0.000000239940 -937.966088132777 -0.000000005954 -937.966088132880 -0.000000000103 -937.966088132919 -0.000000000039 -937.966088133 11 9.332404585932e+02 -5.720363352877e+03 2.080166017833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.00522 0.01350 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 1.13252 0.85922 0.97222 0.85788 1.15745 1.13197 1.08988 0.38468 0.29852 0.38790 1.15941 0.83083 0.82803 0.78668 0.90544 0.89531 1.20467 0.06189 0.04215 0.37128 1.15913 0.83117 0.82572 0.72497 0.98953 0.97261 1.15386 0.15572 0.13139 0.46059 1.15919 0.83116 0.82788 0.69168 1.02878 0.96711 1.10799 0.23188 0.15867 0.35478 1.17429 0.81396 0.71909 0.60489 0.86456 0.85611 0.90901 0.03174 0.04285 0.14753 1.17442 0.81404 0.72773 0.57580 0.82076 0.83909 0.90309 0.00325 0.03681 0.15596 1.17428 0.81413 0.71971 0.65770 0.86737 0.89503 0.90212 0.12653 0.19349 0.20107 1.17431 0.81402 0.72431 0.54952 0.85731 0.85831 0.90881 -0.00279 -0.02427 0.11893 1.17434 0.81411 0.72884 0.65816 0.83630 0.90325 0.88989 0.10463 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0.72715 0.70861 0.93149 0.86784 0.93533 0.22911 0.14734 0.23759 0.50941 0.23892 0.51055 0.28663 0.51703 0.27812 0.51166 0.27689 0.51368 0.23245 0.51676 0.26134 0.50992 0.32071 0.51466 0.26057 0.50862 0.25391 0.50673 0.23924 0.51369 0.26850 0.51347 0.26354 0.51665 0.23784 0.50918 0.30175 0.51842 0.26333 0.51543 0.22064 0.49489 0.20278 0.51502 0.25814 0.51667 0.27007 0.49822 0.20439 0.50412 0.24236 0.50418 0.24246 0.51114 0.28140 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 O N N N 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 -0.272254 -0.085679 -0.404705 -0.359119 -0.164025 -0.050953 -0.551428 0.021545 -0.468998 -0.627843 0.382064 -0.221750 0.371201 -0.458182 -0.650556 0.229712 -0.457150 -0.453840 -0.373984 -0.215560 0.240576 -0.772981 0.251671 0.202824 0.204846 0.211443 0.253868 0.221899 0.169371 0.224772 0.237474 0.254032 0.217806 0.222989 0.245513 0.189065 0.218245 0.263930 0.302332 0.226837 0.213264 0.297388 0.253515 0.253360 0.207464 0.00000 -1.79958614e+00 5.45069710e-01 8.40024482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5741 1.3854 2.1351 5.2345 -132.1427 -117.0864 -135.9862 14.0741 8.2665 -0.6208 -3.7376 11.3187 -7.5811 14.0741 8.2665 -0.6208 -390.6219 15.6668 -19.1365 7.7745 81.2843 37.2904 4.3705 2.7765 0.7947 -13.2487 -8696.7219 -2663.5267 -338.7036 252.0287 232.4261 -60.0508 14.2506 7.8254 -32.0036 -1670.2253 -1597.1163 -558.3784 -16.8304 -7.5262 2.4594 0 -937.9660881 8.274E-9 4.351E-6 -2.7788321,8.4151593,-5.6363271,10.4637405,6.1459303,-0.461559 C01 [X(C18H23N3O1)] -1.7995861 0.5450697 0.8400245 @ -0.000000330 -0.000001079 -0.000001408 0.000001694 0.000001969 0.000002467 -0.000002096 -0.000006250 0.000007866 0.000005419 0.000006846 -0.000004928 0.000001155 -0.000001104 -0.000000361 -0.000001510 -0.000001536 0.000002285 -0.000003193 0.000002745 0.000000028 0.000000997 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0.000002467 -0.000002645 0.000008993 0.000003460 0.000002908 0.000009837 -0.000001129 0.000000071 -0.000006315 0.000000951 -0.000005551 0.000008525 -0.000001060 -0.000003111 -0.000005054 -0.000002862 -0.000003093 -0.000006261 -0.000002980 -0.000000414 -0.000009641 -0.000002899 0.000004892 -0.000008450 -0.000001972 0.000007710 -0.000008477 -0.000000817 -0.000001575 -0.000009714 -0.000004950 0.000000960 -0.000008229 274.21209999999985 AuxInfo=1/0/N:22,15,20,17,19,7,10,14,18,9,21,8,13,11,5,16,6,12,4,3,2,1/CRV:3.3,4.3,5.3,9.3,11.3,13.3,14.3,16.3,18.3,22.1/rA:45O1NNNCCCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s2s8;s6;s5;s11;s10s12;s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s1s4;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s17;s18;s3;s19;s20;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000071118 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:22,15,20,17,19,7,10,14,18,9,21,8,13,11,5,16,6,12,4,3,2,1/CRV:3.3,4.3,5.3,9.3,11.3,13.3,14.3,16.3,18.3,22.1/rA:45O1NNNCCCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s2s8;s6;s5;s11;s10s12;s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s1s4;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s17;s18;s3;s19;s20;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-371.inp" -scrdir="/scratch/" chk=000071118-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 000071118 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000052 0.036899 0.010354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.883240e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1768.9907553932 266 620 266 80 80 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 45 45 45 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 0 274.21209999999985 AuxInfo=1/0/N:22,15,20,17,19,7,10,14,18,9,21,8,13,11,5,16,6,12,4,3,2,1/CRV:3.3,4.3,5.3,9.3,11.3,13.3,14.3,16.3,18.3,22.1/rA:45O1NNNCCCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s2s8;s6;s5;s11;s10s12;s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s1s4;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s17;s18;s3;s19;s20;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.942187 0.000000 10.823017 6.074736 0.000000 2.329217 5.033777 9.092874 0.000000 6.117376 2.495449 4.716575 4.542530 0.000000 6.738674 1.493866 4.666655 5.380411 1.573873 0.000000 4.913719 2.931323 6.038816 3.090765 1.546017 2.567458 0.000000 3.804022 2.508870 7.213463 2.531178 2.554623 2.982006 1.542408 0.000000 4.784245 1.484231 7.098905 3.857181 2.925019 2.466031 2.517092 1.540405 0.000000 8.088854 2.514806 3.782611 6.846710 2.609289 1.563538 3.969243 4.438563 3.847845 0.000000 7.328904 3.859186 3.615535 5.517684 1.530617 2.564877 2.562395 3.927145 4.354215 3.030733 0.000000 8.575438 4.255738 2.257129 6.846656 2.492662 2.809813 3.799047 5.010571 5.093264 2.538363 1.411182 0.000000 8.978451 3.833191 2.286817 7.471179 2.957341 2.516814 4.406749 5.292767 4.981970 1.508332 2.551801 1.436400 0.000000 2.859614 3.857196 8.524336 1.471220 3.940283 4.389711 2.570199 1.548917 2.522549 5.907028 5.130654 6.313796 6.709632 0.000000 6.933102 1.480284 6.601510 6.259666 3.853769 2.497215 4.349287 3.810007 2.432478 2.910389 5.053794 5.144896 4.361649 4.949536 0.000000 9.823302 5.665466 1.401887 7.987837 3.844972 4.202741 5.022261 6.343710 6.483288 3.751883 2.497148 1.426049 2.335828 7.567540 6.473539 0.000000 7.559494 5.092984 4.186535 5.565527 2.641722 3.887416 3.070104 4.584413 5.324097 4.432771 1.409806 2.396746 3.773672 5.507632 6.362405 2.820885 0.000000 10.366866 5.132688 1.416360 8.820503 4.311011 3.860944 5.738686 6.678264 6.319577 2.676982 3.639148 2.263989 1.392664 8.074741 5.449768 2.300424 4.619213 0.000000 10.010082 6.592449 2.590544 8.038408 4.439127 5.148656 5.326588 6.792230 7.193207 4.984981 2.915809 2.464267 3.672260 7.847398 7.562163 1.414786 2.496902 3.699843 0.000000 8.943163 6.313878 3.779437 6.911142 3.928885 4.980163 4.482584 6.004328 6.661073 5.216840 2.469584 2.767444 4.188673 6.901366 7.476022 2.406023 1.431543 4.627955 1.413457 0.000000 1.268932 5.919371 10.224173 1.388700 5.607365 6.448706 4.280607 3.513381 4.770108 7.846092 6.640340 7.968260 8.552003 2.505461 7.083526 9.124594 6.676696 9.917734 9.165578 8.012321 0.000000 2.451358 7.208050 10.909700 2.466930 6.499335 7.561283 5.201952 4.764953 6.149347 8.908873 7.304008 8.688047 9.445211 3.859726 8.460486 9.709336 7.069829 10.766548 9.547086 8.282012 1.527700 0.000000 5.962293 2.677273 5.071676 4.705914 1.112379 2.154809 2.162551 2.776008 3.259208 2.813776 2.157289 2.965653 3.286904 4.237781 4.032635 4.272377 3.156456 4.605994 4.881787 4.393831 5.552509 6.397243 0.000000 7.128805 2.159475 4.678249 5.568968 2.187515 1.125318 2.802691 3.345671 2.718017 2.181779 2.807136 2.982620 2.787783 4.507044 2.844643 4.222735 3.978570 3.971658 5.109815 4.968896 6.767364 7.886381 3.074676 0.000000 4.731785 3.920225 6.410508 2.800791 2.179714 3.525703 1.107548 2.183722 3.481881 4.778993 2.795442 4.180794 5.024757 2.848621 5.376385 5.246924 2.835776 6.300547 5.294144 4.236295 3.897095 4.535932 2.494118 3.819740 0.000000 5.423528 3.378170 6.058530 3.379551 2.178891 2.854600 1.111398 2.182823 2.821611 4.294937 2.794260 3.935319 4.595189 2.770069 4.624708 5.036361 3.143734 5.839784 5.267458 4.431769 4.719265 5.620108 3.082990 2.629901 1.786102 0.000000 3.502453 2.757645 7.492760 2.763774 2.827708 3.382926 2.173030 1.107690 2.154793 4.623450 4.240238 5.301163 5.535740 2.170330 4.054948 6.645583 4.910442 6.923464 7.111732 6.329975 3.370207 4.566724 2.591498 4.029332 2.487888 3.091789 0.000000 4.484837 2.107215 8.074594 4.108060 3.923394 3.408234 3.477774 2.174292 1.106417 4.619271 5.400991 6.112425 5.888153 2.756766 2.576556 7.519419 6.370689 7.205224 8.263381 7.727391 4.761621 6.237445 4.064018 3.717315 4.324013 3.833693 2.460196 0.000000 5.304331 2.162014 7.168522 4.128750 3.356132 2.757323 2.813752 2.182812 1.125140 4.177496 4.570105 5.256117 5.178122 2.721589 2.768482 6.564380 5.463011 6.440983 7.238122 6.726495 5.194239 6.556011 3.977635 2.526428 3.833962 2.657381 3.084616 1.795958 0.000000 8.691373 2.807896 4.217309 7.534103 3.559193 2.202429 4.763668 5.056232 4.158861 1.104409 4.008696 3.396855 2.160073 6.448091 2.618804 4.454169 5.392689 2.932058 5.760199 6.110532 8.541529 9.699632 3.833328 2.483826 5.676293 4.955173 5.316139 4.804599 4.341694 0.000000 7.978481 2.672958 4.304556 6.981412 2.908631 2.175588 4.294643 4.584768 4.090892 1.109860 3.488534 3.108856 2.172813 6.118324 3.078366 4.290448 4.855599 3.202223 5.487165 5.679102 7.828150 8.868842 2.666750 3.086405 4.991215 4.857605 4.500936 4.705008 4.672447 1.780871 0.000000 2.378010 4.128029 9.349500 2.069364 4.735149 4.971631 3.520669 2.187196 2.734411 6.431403 6.049276 7.161755 7.403867 1.105052 5.002694 8.472306 6.533202 8.780057 8.841853 7.942218 2.538237 4.045426 4.903733 5.149545 3.850744 3.782367 2.507445 2.504581 3.018903 6.869498 6.549952 0.000000 3.720021 4.152557 8.514231 2.112050 4.216793 4.521752 2.814897 2.186083 2.776150 6.083611 5.248459 6.379891 6.799550 1.109214 5.123345 7.565573 5.569562 8.110097 7.812332 6.888379 3.278649 4.497269 4.762275 4.358289 3.217489 2.556249 3.089811 3.138819 2.502606 6.532767 6.480043 1.795051 0.000000 6.580517 2.111789 7.679665 6.263964 4.606668 3.432839 4.866503 3.989457 2.583606 3.944273 5.938009 6.155363 5.420825 4.926992 1.104335 7.514384 7.195604 6.522936 8.563072 8.386873 6.922282 8.366185 4.665728 3.803152 5.844607 5.199552 4.117281 2.234373 3.015068 3.676877 3.941385 4.734209 5.184045 0.000000 7.746276 2.137942 6.282272 7.117328 4.198168 2.815932 5.000532 4.616346 3.391379 2.608759 5.248719 5.093764 4.078897 5.885466 1.101708 6.348390 6.630310 5.012496 7.553079 7.635280 7.902687 9.230055 4.218164 3.320611 5.971809 5.363769 4.702676 3.546614 3.811851 2.141834 2.562430 5.963918 6.128029 1.777322 0.000000 7.497346 2.182182 6.608710 6.640810 4.270096 2.795927 4.679642 4.280727 2.823217 3.229258 5.301903 5.302669 4.508203 5.259136 1.119876 6.541996 6.571550 5.480331 7.631045 7.605753 7.582779 8.971439 4.694702 2.689301 5.770749 4.690887 4.761276 3.068462 2.695948 2.704894 3.710192 5.363011 5.195244 1.798440 1.800932 0.000000 6.838977 5.331731 5.281396 4.787288 2.923667 4.340734 2.810174 4.280800 5.283726 5.151094 2.184583 3.407568 4.712392 4.965957 6.703273 3.915266 1.095514 5.661838 3.466317 2.177604 5.858113 6.117924 3.374175 4.442340 2.236148 2.903953 4.597698 6.276792 5.436742 6.120918 5.509710 6.024286 5.058407 7.421275 7.099476 6.951632 0.000000 11.155718 5.650799 2.180543 9.708697 5.209778 4.536221 6.647154 7.458696 6.932156 3.169691 4.685438 3.336759 2.257459 8.875725 5.704296 3.322143 5.705676 1.088718 4.685175 5.691350 10.785740 11.697967 5.446117 4.637297 7.275787 6.749369 7.680776 7.733288 7.044772 3.086720 3.590928 9.507297 8.907883 6.751755 5.110840 5.685948 6.741981 0.000000 11.818087 7.069123 1.017226 10.056052 5.721735 5.668440 7.018698 8.221053 8.101881 4.731219 4.560651 3.244152 3.261259 9.513215 7.531246 2.160129 4.973086 2.164853 2.981269 4.330787 11.193849 11.836140 6.062488 5.631986 7.351220 6.998044 8.503004 9.076363 8.138530 5.067217 5.220035 10.352213 9.474490 8.615252 7.163498 7.493423 6.063845 2.551345 0.000000 11.039106 7.660269 2.976688 9.036593 5.534381 6.202970 6.395342 7.875168 8.275549 5.939989 4.010955 3.473596 4.543321 8.894542 8.581267 2.207533 3.486231 4.294240 1.095416 2.186931 10.157222 10.460990 5.952813 6.119028 6.316782 6.290541 8.195368 9.349488 8.285925 6.649138 6.434240 9.904392 8.826228 9.601469 8.528706 8.609943 4.359449 5.157143 2.995609 0.000000 9.290043 7.248128 4.720105 7.210487 4.815663 5.968069 5.135257 6.660122 7.460609 6.295105 3.448642 3.863569 5.284453 7.389795 8.462258 3.402667 2.180462 5.673976 2.164925 1.096362 8.263636 8.345791 5.249349 5.922784 4.706660 5.033386 6.982907 8.515348 7.498506 7.194264 6.735543 8.462127 7.351359 9.338470 8.672664 8.585399 2.477820 6.720652 5.140562 2.500206 0.000000 3.228463 5.424946 8.779629 1.020345 4.474345 5.497865 2.997433 2.962370 4.359704 6.942923 5.190298 6.569444 7.366806 2.156037 6.732286 7.587136 5.001454 8.662981 7.477593 6.266068 2.083598 2.585376 4.739113 5.605011 2.459551 3.141941 3.300791 4.810974 4.521606 7.696863 7.154513 2.984657 2.465557 6.881183 7.556813 7.049294 4.116713 9.612623 9.704207 8.425000 6.451814 0.000000 2.763271 8.053834 11.931501 3.191547 7.493518 8.481431 6.134578 5.603302 6.893866 9.873421 8.317654 9.704691 10.448454 4.499839 9.234358 10.727682 8.068377 11.778351 10.547199 9.263806 2.156059 1.103673 7.436556 8.745467 5.529729 6.453804 5.467953 6.883610 7.220189 10.618286 9.858573 4.524149 5.017497 9.062111 10.055654 9.699981 7.096739 12.702734 12.858899 11.449431 9.286672 3.358397 0.000000 2.762532 7.467587 11.079582 3.197176 6.725700 7.844086 5.596807 5.155118 6.554799 9.081136 7.530608 8.884735 9.620596 4.501905 8.735616 9.898284 7.315840 10.929159 9.747314 8.507208 2.156454 1.103565 6.443598 8.306110 4.871466 6.183340 4.726372 6.604515 7.113207 9.918593 8.911856 4.630441 5.290976 8.622607 9.412122 9.359626 6.396701 11.848026 11.999627 10.652647 8.576448 3.360174 1.776285 0.000000 3.370056 7.345219 10.474021 2.580071 6.295343 7.482685 4.986235 4.876635 6.338398 8.823890 6.892457 8.300137 9.193785 4.050962 8.674763 9.208467 6.469062 10.464465 8.909421 7.586628 2.215887 1.104230 6.291927 7.732036 4.182983 5.298376 4.815063 6.607276 6.653210 9.662804 8.866008 4.499484 4.529181 8.714389 9.434721 9.120798 5.449051 11.445112 11.361360 9.768319 7.542925 2.247242 1.795997 1.796179 0.000000 C18H23N3O 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 0 274.21209999999985 AuxInfo=1/0/N:22,15,20,17,19,7,10,14,18,9,21,8,13,11,5,16,6,12,4,3,2,1/CRV:3.3,4.3,5.3,9.3,11.3,13.3,14.3,16.3,18.3,22.1/rA:45O1NNNCCCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s2s8;s6;s5;s11;s10s12;s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s1s4;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s17;s18;s3;s19;s20;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4900631 0.1488537 0.1176055 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= 15931 NPrTT= 80731 LenC2= 13747 LenP2D= 43467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.27D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 256 256 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -937.560147175153 -937.518991976466 0.041155198687 -937.800213889123 -0.281221912657 -937.838380843550 -0.038166954428 -937.957730798456 -0.119349954905 -937.963934817057 -0.006204018601 -937.965823458046 -0.001888640990 -937.966091247911 -0.000267789865 -937.966102057943 -0.000010810032 -937.966052637411 0.000049420532 -937.966059161211 -0.000006523800 -937.966057014704 0.000002146507 -937.966059781226 -0.000002766522 -937.966059845257 -0.000000064031 -937.966059848843 -0.000000003586 -937.966059848911 -0.000000000067 -937.966059848933 -0.000000000022 -937.966059848923 0.000000000010 -937.966059849 18 9.332405724417e+02 -5.720363416807e+03 2.080166029123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652464 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= 760000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.45D+02 1.28D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.65D+02 3.00D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 6.40D-01 6.16D-02. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.73D-04 9.73D-04. 79 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.35D-08 1.77D-05. 7 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.99D-12 2.76D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.04D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 628 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.172 3.800 240.309 5.201 -8.990 129.523 459.733 14.266 437.514 20.818 -37.343 236.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7003S Thu Jun 8 21:31:01 2017 -18.72128 -14.03954 -14.02263 -13.98644 -9.99501 -9.93258 -9.92783 -9.92727 -9.92696 -9.91441 -9.90719 -9.90381 -9.90279 -9.90183 -9.89940 -9.89915 -9.89766 -9.89760 -9.89429 -9.89344 -9.89094 -9.88711 -0.93522 -0.89081 -0.84152 -0.83560 -0.76983 -0.73288 -0.73106 -0.69589 -0.67289 -0.66653 -0.65481 -0.62772 -0.62306 -0.59421 -0.57671 -0.54244 -0.53894 -0.53382 -0.52116 -0.49710 -0.48650 -0.47014 -0.45258 -0.43254 -0.43176 -0.41920 -0.41725 -0.40879 -0.40216 -0.39255 -0.39193 -0.38583 -0.37556 -0.37258 -0.36399 -0.36269 -0.35917 -0.35071 -0.34553 -0.33788 -0.33299 -0.33076 -0.32376 -0.31816 -0.31235 -0.30450 -0.29892 -0.29375 -0.28693 -0.27968 -0.26787 -0.26156 -0.23129 -0.20990 -0.19653 -0.19388 -0.17247 -0.16132 -0.03877 -0.01296 -0.00733 0.02833 0.04574 0.05207 0.08084 0.08203 0.09165 0.09998 0.10462 0.10737 0.11316 0.11586 0.12030 0.12352 0.12651 0.13004 0.13657 0.13857 0.14892 0.15432 0.15439 0.15636 0.15941 0.16055 0.16310 0.16758 0.17587 0.18015 0.18157 0.18664 0.20080 0.20673 0.21024 0.21249 0.22079 0.22346 0.22576 0.22865 0.23382 0.24306 0.24309 0.25094 0.25578 0.26029 0.26575 0.26984 0.27453 0.27987 0.28447 0.29384 0.29610 0.30022 0.31033 0.31879 0.32325 0.33353 0.34090 0.34581 0.34956 0.35146 0.35879 0.36625 0.36869 0.37013 0.37146 0.38378 0.38839 0.38999 0.39747 0.40111 0.40408 0.41112 0.41218 0.41930 0.42561 0.43167 0.43754 0.44271 0.46254 0.46737 0.47482 0.49010 0.49374 0.49834 0.51107 0.51456 0.52571 0.53796 0.54757 0.55320 0.56812 0.56958 0.58296 0.58617 0.59405 0.60716 0.61456 0.62985 0.63407 0.64825 0.65467 0.67124 0.68567 0.70101 0.72758 0.74541 0.75922 0.76543 0.78694 0.80484 0.81887 0.82064 0.82960 0.84691 0.85512 0.86417 0.87640 0.89869 0.90688 0.92352 0.93653 0.94601 0.95136 0.95930 0.97452 0.98858 0.98880 1.01299 1.02169 1.03273 1.03868 1.06154 1.06660 1.07917 1.09564 1.10049 1.10502 1.12038 1.12496 1.14020 1.16171 1.17403 1.18562 1.19454 1.19588 1.20269 1.21872 1.23969 1.26082 1.27655 1.28660 1.31181 1.33576 1.37724 1.45129 1.46866 1.47714 1.48618 1.55111 1.60193 1.63330 1.68155 22.34609 22.40341 22.51553 22.53324 22.57356 22.58683 22.59913 22.60939 22.62277 22.63657 22.64545 22.67784 22.69737 22.71153 22.71784 22.75138 22.78436 22.83101 31.48006 31.49736 31.58025 41.55620 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 O N N N 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 -0.272267 -0.085598 -0.404703 -0.359151 -0.163981 -0.050997 -0.551317 0.021406 -0.468993 -0.627798 0.382234 -0.221865 0.371130 -0.458092 -0.650624 0.229720 -0.457212 -0.453823 -0.374021 -0.215561 0.240605 -0.772985 0.251638 0.202820 0.204836 0.211421 0.253902 0.221896 0.169363 0.224772 0.237467 0.254003 0.217800 0.222993 0.245526 0.189084 0.218269 0.263926 0.302334 0.226844 0.213264 0.297395 0.253519 0.253359 0.207465 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 N N N C C C C C C C C C C C C C C C C C C -0.272267 -0.085598 -0.102370 -0.061756 0.087657 0.151823 -0.135061 0.275308 -0.077733 -0.165559 0.382234 -0.221865 0.371130 0.013711 0.006979 0.229720 -0.238943 -0.189898 -0.147177 -0.002297 0.240605 -0.058641 0.00000 1.78347720e+00 -6.19028395e-01 8.22993332e-01 2.71171560e+02 3.80043965e+00 2.40309308e+02 5.20076753e+00 -8.99035191e+00 1.29522534e+02 -12.4271 -7.2686 -0.0007 -0.0004 0.0007 7.4812 17.2621 26.3850 41.6540 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1077 26.2698 41.5898 61.6348 76.5802 79.3132 124.4049 136.1685 156.3100 196.3752 209.6818 222.2121 231.5564 266.2874 272.3590 294.8916 308.0257 329.5369 353.4135 373.9215 410.2235 435.7234 444.2721 460.1358 486.1391 493.9189 506.8088 512.9468 547.2894 554.6677 588.3809 594.9243 607.0084 608.7135 615.3943 627.0079 730.6289 738.7889 751.6507 774.9785 786.4819 806.5780 822.9770 831.5383 874.6288 881.6595 890.7637 920.4498 949.7814 954.0936 972.1404 985.0432 996.4016 1035.1567 1040.1499 1041.7162 1050.9633 1063.3654 1076.0658 1090.6083 1102.4016 1105.7493 1117.4764 1122.1564 1127.8150 1152.2227 1173.8263 1184.1334 1197.1703 1210.6326 1224.8387 1227.6291 1236.0442 1251.9723 1254.5493 1273.7883 1279.2473 1284.5727 1292.1966 1296.6437 1321.2167 1326.1324 1343.1412 1349.2638 1355.4542 1370.4523 1375.1400 1386.6356 1407.8824 1418.6416 1434.5280 1449.2854 1450.3989 1452.1157 1459.2210 1464.5429 1467.6250 1470.0827 1479.7431 1488.4619 1490.8370 1502.1579 1568.2423 1618.2260 1622.3620 1627.5462 2799.7488 2812.4096 2858.5452 2944.6855 2953.4736 2966.3003 2972.9644 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1.0991 1.1004 1.0980 1.0853 1.0914 1.0983 1.0982 1.0776 1.0808 0.0011 0.0018 0.0045 0.0065 0.0118 0.0044 0.0305 0.0278 0.0513 0.0835 0.0778 0.0857 0.0708 0.1208 0.1068 0.1201 0.1775 0.1809 0.3516 0.2306 0.2485 0.3431 0.4378 0.3796 0.4667 0.2289 0.3114 0.3161 0.5221 0.4317 0.5506 0.7111 0.6709 0.6608 0.7184 0.8522 1.5238 1.2027 0.5425 0.7915 0.7397 0.8402 0.9626 1.8403 0.6662 1.5670 0.7105 1.4347 0.7072 1.0283 1.1219 1.1753 1.5287 1.5478 1.0638 1.2790 1.8448 1.8622 1.5132 1.3503 1.7220 1.7722 1.3180 1.6652 1.9660 1.4535 1.0347 1.5390 1.2047 1.0819 1.6825 1.5725 1.4521 1.8376 1.3488 1.2881 1.4868 1.3355 1.8036 1.3075 1.4617 1.4539 1.5952 2.2748 1.5545 1.5849 1.5874 1.3969 2.9438 4.5188 1.4163 1.3095 1.4319 3.2180 1.5047 1.4962 1.3954 1.4173 1.3831 1.3974 2.3412 4.3263 10.0543 11.5121 9.7802 12.7040 4.9548 5.0157 5.0912 5.4930 5.4789 5.5185 5.5461 5.4724 5.7509 5.8466 5.9088 5.8310 5.9761 6.0610 6.1907 6.2126 6.2122 6.2295 6.3288 6.4407 6.7015 8.0585 8.3155 5.6807 1.7882 3.6584 7.0592 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