Gaussian 09 GINC-KIMIK2133 CBGUSER 000051204 EM64L-G09RevD.01 16-May-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 260.2053999999998 0 1 AuxInfo=1/0/N:21,9,7,8,18,20,5,6,12,14,15,16,19,13,4,10,11,17,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,16.3,17.3,18.3,19.2/rA:47ONN2CCCCCCC3C3C3CC3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s10;s2;s11;;s1s15;s2s3s15;s12;s3s13;s14s18;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s15;s16;s16;s19;s19;s18;s2;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3259.inp" -scrdir="/scratch/" chk=000051204.chk nprocshared=8 mem=31GB #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 000051204 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 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 15 15 16 16 18 18 19 19 20 21 21 21 11 16 13 17 43 17 19 5 6 10 22 7 23 24 8 25 26 9 27 28 9 29 30 31 32 11 12 14 18 33 19 21 34 20 35 16 17 36 37 38 39 20 42 40 41 44 45 46 47 1.3624 1.4261 1.4367 1.3625 1.0128 1.309 1.4976 1.5387 1.5388 1.5179 1.0973 1.5278 1.0971 1.0971 1.5279 1.0971 1.0971 1.5259 1.0969 1.0958 1.5259 1.0958 1.0969 1.097 1.0958 1.3938 1.3939 1.3949 1.3949 1.0863 1.543 1.5197 1.0949 1.3949 1.0863 1.5184 1.4933 1.0959 1.0947 1.0954 1.0973 1.3948 1.086 1.095 1.0957 1.0861 1.0954 1.0947 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 11 13 13 17 17 5 5 5 6 6 10 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 4 4 11 1 1 10 10 10 18 2 2 2 19 19 21 11 11 20 16 16 16 17 17 36 1 1 1 15 15 38 2 2 3 12 12 20 3 3 3 13 13 40 14 14 18 13 13 13 45 45 46 1 2 2 2 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 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 16 17 43 43 19 6 10 22 10 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 11 12 12 10 14 14 18 33 33 19 21 34 21 34 34 20 35 35 17 36 37 36 37 37 15 38 39 38 39 39 3 15 15 20 42 42 13 40 41 40 41 41 18 44 44 45 46 47 46 47 47 117.0251 110.0798 123.6747 126.0081 103.8704 110.9737 111.8263 106.3947 111.8672 106.3924 109.0699 111.4338 110.0201 110.87 109.2516 108.5959 106.5293 111.4345 110.8806 109.9766 108.6191 109.2461 106.5449 111.6629 109.4343 109.6177 109.4833 109.6379 106.8856 111.6551 109.6142 109.4381 109.6405 109.4976 106.8761 111.68 109.4137 109.6353 109.4077 109.6318 106.9552 120.6555 119.1945 120.15 120.8389 119.2427 119.9184 119.9279 121.4489 118.6232 100.8519 110.3311 111.1951 112.7922 110.8827 110.4645 120.0082 121.172 118.8095 110.0366 110.2084 110.379 108.2679 109.44 108.4624 109.3835 110.7221 109.1348 108.4419 110.4294 108.7225 116.9097 121.2199 121.8412 119.9968 120.0126 119.9906 107.7193 109.6779 108.3258 112.4887 110.477 108.0772 119.9987 120.0192 119.9815 110.6469 110.6904 111.6609 108.1489 107.4295 108.1234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 17 17 17 43 43 43 13 13 43 43 19 19 17 17 17 6 6 6 10 10 10 22 22 22 5 5 5 10 10 10 22 22 22 5 5 6 6 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 12 12 4 4 11 11 1 1 10 10 10 10 33 33 2 2 2 21 21 21 34 34 34 2 2 2 19 19 19 34 34 34 11 11 35 35 17 17 17 36 36 36 37 37 37 16 16 36 36 37 37 12 12 42 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 11 11 16 16 16 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 10 14 15 38 39 19 21 34 19 21 34 3 15 3 15 2 15 13 40 41 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 11 12 11 12 11 12 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 1 14 1 14 18 33 18 33 20 35 20 35 20 42 20 42 3 40 41 3 40 41 3 40 41 45 46 47 45 46 47 45 46 47 18 44 18 44 1 38 39 1 38 39 1 38 39 2 3 2 3 2 3 14 44 14 44 -119.9943 59.9945 -179.7572 -60.3081 59.3297 -6.228 113.223 -123.8487 179.0765 -61.4725 61.4558 2.827 -175.2414 177.3695 -0.6989 2.3131 -179.6314 -6.1672 -128.8998 113.3511 -54.7233 -176.058 66.3621 179.5997 58.265 -59.3149 60.6068 -60.7279 -178.3079 54.7274 -66.3952 176.0261 -179.6184 59.2589 -58.3198 -60.6041 178.2732 60.6946 -117.3813 62.6041 117.4344 -62.5802 0.0158 -179.9988 54.8086 -66.571 176.5087 176.5898 55.2102 -61.7101 -67.5953 171.0251 54.1048 -54.8106 -176.5064 66.5845 67.6228 -54.073 -170.982 -176.5339 61.7703 -55.1387 -54.649 66.6326 -176.3648 66.7022 -172.0162 -55.0136 -176.3374 -55.0558 61.9468 54.6484 -66.6366 176.3662 176.329 55.044 -61.9531 -66.7122 172.0028 55.0056 -0.0195 179.9917 179.9952 0.0065 -179.9879 -0.01 -0.0024 179.9754 -179.9911 1.1902 -0.0022 -178.8209 -0.0059 179.9382 -179.9844 -0.0402 7.4665 128.4552 -110.6755 -110.1976 10.7911 131.6604 125.3156 -113.6956 7.1737 63.4635 -176.6602 -56.1446 175.394 -64.7297 55.7859 -59.8905 59.9858 -179.4986 -0.0061 -179.7321 178.8404 -0.8856 -61.5246 177.6297 58.5986 57.8018 -63.044 177.925 177.5854 56.7396 -62.2914 -90.5193 91.5083 148.9773 -28.9951 30.9329 -147.0395 0.0102 179.7362 -179.934 -0.2079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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= 15931 NPrTT= 79920 LenC2= 14355 LenP2D= 45115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.35D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00256 0.00437 0.00506 0.00521 0.00548 0.00570 0.00684 0.00774 0.01528 0.01551 0.01656 0.01882 0.01951 0.01983 0.02120 0.02157 0.02159 0.02159 0.02169 0.02197 0.02343 0.02377 0.02985 0.03757 0.03860 0.03957 0.03995 0.04026 0.04208 0.04647 0.04809 0.04889 0.04922 0.05121 0.05196 0.05536 0.05566 0.05584 0.05683 0.05725 0.05746 0.05843 0.05890 0.06133 0.06503 0.06540 0.08071 0.08088 0.08105 0.08153 0.08160 0.08421 0.08484 0.09520 0.10540 0.11089 0.11147 0.11992 0.12083 0.12494 0.13014 0.13404 0.13860 0.15215 0.15812 0.15983 0.16000 0.16003 0.16006 0.16034 0.16059 0.16166 0.16825 0.19409 0.20881 0.21186 0.21955 0.22143 0.22540 0.23091 0.24505 0.25028 0.25486 0.26433 0.27510 0.27812 0.28000 0.28429 0.29379 0.29668 0.29889 0.30502 0.30554 0.31155 0.31267 0.33090 0.33665 0.33939 0.34004 0.34006 0.34012 0.34027 0.34037 0.34059 0.34066 0.34107 0.34145 0.34155 0.34159 0.34166 0.34188 0.34196 0.34227 0.34242 0.34257 0.34274 0.34503 0.35009 0.35249 0.35274 0.35397 0.35754 0.38304 0.39317 0.42400 0.43063 0.45498 0.45847 0.46591 0.47078 0.48663 0.49013 0.52671 0.61389 RFO step: Lambda=-2.40233152D-08. 1 2 0.00121693 0.00000091 0.00000057 0.00000007 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 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.66399 2.76763 2.80819 2.64790 1.92389 2.49186 2.84446 2.94063 2.94297 2.88584 2.09020 2.92448 2.09229 2.09756 2.92503 2.09786 2.09255 2.92360 2.09674 2.09338 2.92401 2.09380 2.09761 2.09835 2.09303 2.69641 2.67365 2.67708 2.67241 2.07208 2.98321 2.91819 2.09095 2.67086 2.06794 2.90207 2.85511 2.08204 2.09599 2.09740 2.09974 2.66600 2.06977 2.08915 2.09111 2.07088 2.09109 2.09010 2.08861 2.06752 1.91848 2.14803 2.18125 1.85156 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0.00020 0.00013 0.00030 0.00038 0.00031 0.00048 0.00034 0.00027 0.00044 0.00128 0.00124 0.00102 0.00099 0.00111 0.00107 -0.00007 -0.00015 -0.00004 -0.00012 2.66395 2.76759 2.80825 2.64782 1.92387 2.49186 2.84447 2.94064 2.94297 2.88583 2.09020 2.92449 2.09229 2.09757 2.92502 2.09786 2.09254 2.92361 2.09675 2.09337 2.92403 2.09380 2.09762 2.09836 2.09304 2.69647 2.67364 2.67710 2.67240 2.07210 2.98325 2.91816 2.09096 2.67085 2.06794 2.90203 2.85511 2.08202 2.09603 2.09740 2.09977 2.66599 2.06977 2.08916 2.09109 2.07088 2.09108 2.09011 2.08861 2.06764 1.91853 2.14814 2.18140 1.85157 1.92153 1.95471 1.87687 1.94966 1.87286 1.88448 1.94356 1.91134 1.91282 1.92576 1.90569 1.86290 1.94363 1.90954 1.90982 1.90799 1.92693 1.86418 1.94420 1.90346 1.91997 1.90403 1.92482 1.86548 1.94468 1.91968 1.90289 1.92506 1.90364 1.86601 1.93805 1.90601 1.92425 1.90579 1.92335 1.86477 2.11495 2.12038 2.04784 2.01581 2.14930 2.11807 2.13086 2.07074 2.08158 1.74102 1.96216 1.92460 1.97866 1.94037 1.91199 2.08930 2.11072 2.08314 1.98999 1.91598 1.88353 1.87065 1.91989 1.88120 1.86456 1.92264 1.91676 1.92032 1.95052 1.88928 2.01442 2.11386 2.15490 2.08483 2.09816 2.10019 1.87575 1.91928 1.89560 1.94597 1.94513 1.88176 2.09545 2.08623 2.10150 1.94989 1.92420 1.92639 1.88022 1.89186 1.88954 -3.05972 0.08568 3.06827 -1.12952 0.94982 -0.18561 1.91609 -2.22788 -3.05785 -0.95615 1.18306 0.12004 -3.01901 2.98601 -0.15304 0.01745 -3.12675 -0.13840 -2.25966 1.96814 -0.97693 -3.11162 1.13350 3.12585 0.99116 -1.04691 1.05820 -1.07649 -3.11456 0.97553 -1.13564 3.11070 -3.12436 1.04766 -0.98919 -1.06210 3.10992 1.07307 -2.11492 1.03319 2.00350 -1.13158 -0.05179 3.09632 0.97960 -1.12296 3.11951 3.10595 1.00339 -1.03733 -1.13500 3.04563 1.00491 -0.97672 -3.11706 1.12527 1.13535 -1.00499 -3.04584 -3.10199 1.04085 -1.00000 -0.96456 1.13797 -3.10138 1.13766 -3.04299 -0.99916 -3.10168 -0.99915 1.04468 0.96339 -1.13927 3.10074 3.10064 0.99798 -1.04519 -1.13816 3.04236 0.99919 0.00654 -3.13878 -3.14130 -0.00344 3.13718 -0.00362 0.00186 -3.13894 3.13997 0.00604 0.00239 -3.13153 0.00076 3.14075 3.14155 -0.00164 0.19307 2.29756 -1.88193 -1.89660 0.20789 2.31159 2.22346 -1.95524 0.14846 1.07874 -3.11428 -1.02759 3.03711 -1.15592 0.93077 -1.06756 1.02260 3.10929 0.00034 -3.13877 3.13439 -0.00472 -1.06502 3.13128 1.03190 1.03386 -1.05303 3.13078 3.07973 0.99284 -1.10654 -0.93127 2.21308 -3.05538 0.08896 1.18714 -1.95170 -0.00189 3.13720 3.14131 -0.00279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.005316 0.001217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.921624e-08 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 15 15 16 16 18 18 19 19 20 21 21 21 11 16 13 17 43 17 19 5 6 10 22 7 23 24 8 25 26 9 27 28 9 29 30 31 32 11 12 14 18 33 19 21 34 20 35 16 17 36 37 38 39 20 42 40 41 44 45 46 47 1.4097 1.4646 1.486 1.4012 1.0181 1.3186 1.5052 1.5561 1.5574 1.5271 1.1061 1.5476 1.1072 1.11 1.5479 1.1101 1.1073 1.5471 1.1095 1.1078 1.5473 1.108 1.11 1.1104 1.1076 1.4269 1.4148 1.4167 1.4142 1.0965 1.5786 1.5442 1.1065 1.4134 1.0943 1.5357 1.5109 1.1018 1.1091 1.1099 1.1111 1.4108 1.0953 1.1055 1.1066 1.0959 1.1066 1.106 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 11 13 13 17 17 5 5 5 6 6 10 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 4 4 11 1 1 10 10 10 18 2 2 2 19 19 21 11 11 20 16 16 16 17 17 36 1 1 1 15 15 38 2 2 3 12 12 20 3 3 3 13 13 40 14 14 18 13 13 13 45 45 46 1 2 2 2 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 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 16 17 43 43 19 6 10 22 10 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 11 12 12 10 14 14 18 33 33 19 21 34 21 34 34 20 35 35 17 36 37 36 37 37 15 38 39 38 39 39 3 15 15 20 42 42 13 40 41 40 41 41 18 44 44 45 46 47 46 47 47 118.4601 109.9206 123.0728 124.9762 106.0863 110.0997 111.9953 107.5359 111.7026 107.3067 107.9753 111.3606 109.5092 109.5968 110.3383 109.1868 106.736 111.3635 109.4119 109.4233 109.3184 110.4042 106.8074 111.3945 109.0627 110.0055 109.0926 110.2838 106.883 111.4201 109.9886 109.0293 110.2981 109.0707 106.9149 111.0427 109.2063 110.2509 109.193 110.2 106.8444 121.1813 121.4851 117.3326 115.5001 123.1404 121.3591 122.0878 118.6484 119.2639 99.7522 112.4221 110.2748 113.3701 111.1737 109.5483 119.7066 120.937 119.355 114.0134 109.7687 107.9259 107.1798 110.006 107.787 106.8232 110.1584 109.8202 110.0287 111.7604 108.2523 115.4153 121.114 123.4706 119.4533 120.2152 120.3315 107.4691 109.9684 108.6092 111.5005 111.4468 107.8153 120.0603 119.533 120.4065 111.7177 110.2518 110.3758 107.7284 108.3934 108.2631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 11 17 17 17 43 43 43 13 13 43 43 19 19 17 17 17 6 6 6 10 10 10 22 22 22 5 5 5 10 10 10 22 22 22 5 5 6 6 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 12 12 4 4 11 11 1 1 10 10 10 10 33 33 2 2 2 21 21 21 34 34 34 2 2 2 19 19 19 34 34 34 11 11 35 35 17 17 17 36 36 36 37 37 37 16 16 36 36 37 37 12 12 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 11 11 16 16 16 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 10 14 15 38 39 19 21 34 19 21 34 3 15 3 15 2 15 13 40 41 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 11 12 11 12 11 12 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 1 14 1 14 18 33 18 33 20 35 20 35 20 42 20 42 3 40 41 3 40 41 3 40 41 45 46 47 45 46 47 45 46 47 18 44 18 44 1 38 39 1 38 39 1 38 39 2 3 2 3 2 3 14 44 14 -175.2945 4.9168 175.8002 -64.7178 54.4232 -10.6706 109.7484 -127.6835 -175.1661 -54.7472 67.821 6.8905 -172.962 171.0252 -8.8274 1.0192 -179.1321 -7.9713 -129.5154 112.7212 -55.962 -178.2719 64.9572 179.1134 56.8035 -59.9673 60.6439 -61.666 -178.4368 55.8845 -65.078 178.2206 -179.0233 60.0141 -56.6872 -60.8646 178.1729 61.4715 -121.1475 59.2312 114.8193 -64.802 -2.9389 177.4398 56.1198 -64.349 178.7271 177.9501 57.4812 -59.4427 -65.0392 174.492 57.568 -55.9605 -178.5915 64.4752 65.0567 -57.5743 -174.5076 -177.729 59.6399 -57.2934 -55.2679 65.198 -177.6989 65.1834 -174.3508 -57.2477 -177.715 -57.2491 59.8539 55.2035 -65.2702 177.664 177.6567 57.183 -59.8828 -65.2078 174.3185 57.2528 0.3836 -179.8236 -179.9799 -0.1871 179.7386 -0.2131 0.1033 -179.8484 179.9045 0.3416 0.1278 -179.4351 0.0399 179.95 179.9913 -0.0985 11.1081 131.6893 -107.7772 -108.6194 11.9618 132.4953 127.444 -111.9748 8.5587 61.8067 -178.4361 -58.8743 174.0114 -66.2314 53.3305 -61.1702 58.5869 178.1488 0.0217 -179.8406 179.5915 -0.2708 -61.0329 179.4013 59.1062 59.214 -60.3518 179.3531 176.4357 56.8699 -63.4252 -53.4308 126.7288 -175.1192 5.0404 67.9546 -111.8858 -0.1039 179.7572 179.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 AuxInfo=1/0/N:21,9,7,8,18,20,5,6,12,14,15,16,19,13,4,10,11,17,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,16.3,17.3,18.3,19.2/rA:47ONN2CCCCCCC3C3C3CC3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s10;s2;s11;;s1s15;s2s3s15;s12;s3s13;s14s18;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s15;s16;s16;s19;s19;s18;s2;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.888829 0.000000 3.102334 2.276841 0.000000 2.869408 4.843710 4.138358 0.000000 3.944184 5.936724 4.792567 1.538722 0.000000 3.945006 4.985603 4.904416 1.538809 2.535874 0.000000 4.936246 5.965071 4.861277 2.533788 1.527827 2.955982 0.000000 4.936910 5.023593 4.971084 2.533910 2.956093 1.527875 2.525294 0.000000 5.619806 6.072976 5.517603 2.960036 2.526598 2.526579 1.525873 1.525943 0.000000 2.397040 5.415065 4.763530 1.517911 2.531497 2.532180 3.885730 3.886237 4.376795 0.000000 1.362386 4.994628 4.329890 2.530686 3.591289 3.592322 4.870997 4.871792 5.489441 1.393844 0.000000 3.665787 6.724369 6.153929 2.512162 3.097380 3.098021 4.516059 4.516580 4.863331 1.393867 2.416051 0.000000 4.770520 1.436660 2.455675 5.066587 5.899458 5.095391 5.559960 4.702009 5.579846 5.978384 5.818938 7.279285 0.000000 2.378757 6.040444 5.477872 3.811007 4.752746 4.753924 6.138409 6.139358 6.755830 2.414113 1.394881 2.789657 7.018589 0.000000 2.403503 2.489037 2.450649 4.750257 5.866866 5.454271 6.439917 6.068004 6.964589 4.664395 3.674118 5.952466 3.715010 4.349953 0.000000 1.426136 3.289302 3.266036 3.903285 5.175068 4.605369 6.026480 5.547051 6.493340 3.462874 2.378158 4.633415 4.494467 2.965579 1.518411 0.000000 2.871424 1.362467 1.308964 4.350725 5.352878 4.907018 5.590412 5.166906 6.023520 4.749040 4.137560 6.120065 2.294422 5.157950 1.493278 2.467624 0.000000 4.152207 7.533833 7.009313 3.798873 4.391590 4.392522 5.860846 5.861618 6.257869 2.414307 2.789902 1.394949 8.269798 2.415961 6.391799 4.960644 6.851335 0.000000 4.276805 2.297716 1.497637 4.481170 5.008689 4.891454 4.632191 4.505650 5.022090 5.469422 5.348554 6.808798 1.542985 6.616568 3.666468 4.418725 2.212736 7.844264 0.000000 3.653889 7.238284 6.722967 4.305538 5.077750 5.078859 6.556839 6.557752 7.082037 2.787707 2.416124 2.415976 8.156290 1.394904 5.709621 4.274418 6.443205 1.394825 7.761547 0.000000 6.078104 2.427080 3.474700 6.575323 7.340914 6.588380 6.890070 6.085531 6.896222 7.468482 7.216481 8.783744 1.519723 8.354329 4.599071 5.649144 3.320118 9.740243 2.550911 9.549434 0.000000 2.366224 3.879639 3.046656 1.097330 2.127195 2.127240 2.730135 2.730195 3.275232 2.143967 2.592182 3.408067 4.089036 3.984486 3.882701 3.312057 3.322521 4.557696 3.432158 4.785704 5.579020 0.000000 3.775007 6.137421 4.640763 2.174214 1.097115 3.487008 2.154822 3.943788 3.468811 2.768378 3.517936 3.410683 6.157906 4.590330 5.736225 5.132262 5.337797 4.508745 5.073980 5.004821 7.541266 2.460889 0.000000 4.676424 6.899657 5.861951 2.184977 1.097112 2.843674 2.146384 3.385511 2.815398 2.789579 4.034711 2.824063 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3.335441 6.166909 2.877476 5.115856 7.358211 7.943801 6.799498 5.146892 7.368523 8.856845 7.127845 6.123207 8.652062 8.560671 7.451836 2.649022 4.655231 3.843298 2.931592 3.982615 2.464456 4.126913 3.987583 7.891409 0.000000 4.653123 7.124784 8.154708 5.482577 6.237491 6.227278 7.747364 7.739560 8.290468 3.955462 3.438264 3.437613 8.325587 2.173804 6.479258 4.946004 7.173575 2.180875 8.815246 1.095863 9.483839 5.917142 6.083221 6.125224 6.110377 6.064371 8.076317 8.377266 8.364295 8.069251 8.282695 9.374479 4.340372 8.183059 2.489989 6.929304 6.944846 4.745629 4.650410 9.892384 8.786277 2.518552 6.719298 0.000000 6.320325 2.821784 4.358599 7.897808 9.318671 7.712029 9.595312 8.046306 9.434917 7.954473 7.215718 9.021713 2.207660 7.686556 5.077016 5.743877 3.955644 9.414468 3.574342 8.797720 1.106559 7.191609 9.624363 10.081897 8.554130 6.777251 9.065030 10.669651 8.193945 7.333349 10.195907 9.811874 9.717587 2.551653 7.407445 5.925788 4.992333 6.666109 5.243495 3.730764 4.331119 10.350294 2.784926 9.332879 0.000000 6.849024 3.468871 4.108332 7.963542 9.266984 7.618199 9.252547 7.602858 8.949481 8.351683 7.841118 9.496795 2.188699 8.575616 5.646245 6.535281 4.265700 10.122112 2.912713 9.697971 1.106034 7.199023 9.662974 10.081925 8.525855 6.772247 8.647583 10.297252 7.649604 6.773732 9.780592 9.134074 10.052048 2.512725 8.459386 6.257537 5.749852 7.527693 6.271573 2.644771 3.541728 11.074116 3.908660 10.375676 1.786937 0.000000 6.135037 2.778209 3.371522 7.777877 9.037529 7.788143 9.148713 7.919078 9.147754 8.033059 7.285236 9.269885 2.189690 7.937499 4.435455 5.523013 3.301602 9.803656 2.812386 9.195436 1.105245 6.890596 9.231962 9.936433 8.766936 7.024487 8.444456 10.160289 8.207880 7.035520 10.042689 9.411089 9.961512 3.099514 7.652236 5.046822 4.296213 6.383157 5.351373 2.620574 3.826081 10.821754 3.154686 9.823455 1.793840 1.791941 0.000000 0.3544115 0.2030514 0.1498874 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= 258 258 258 258 258 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 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= 79920 LenC2= 14098 LenP2D= 43798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.03D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 257 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -884.567951126553 -884.663579945965 -0.095628819412 -884.916894826041 -0.253314880076 -884.113773630679 0.803121195362 -884.904981005037 -0.791207374358 -885.009305658584 -0.104324653547 -885.009427460171 -0.000121801587 -885.009601234333 -0.000173774162 -885.009605649254 -0.000004414921 -885.009890851125 -0.000285201871 -885.009891403277 -0.000000552152 -885.009891361553 0.000000041724 -885.009891806717 -0.000000445164 -885.009891838536 -0.000000031819 -885.009891841878 -0.000000003342 -885.009891842114 -0.000000000236 -885.009891842111 0.000000000003 -885.009891842 17 8.818786613809e+02 -5.537914978530e+03 2.031757190419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 4160749568 MDV= 3566999494 LenX= 3566999494 LenY= 3566930409 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.14136018e-01 3.21996361e-01 1.58124276e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 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 1 1 1 0.026635907 -0.011041051 -0.024071948 -0.007025105 0.009184706 0.027257161 0.004460172 -0.006773587 -0.006593239 0.000648616 0.002316688 0.000178624 0.000233513 -0.001040675 -0.003741504 0.000826352 -0.000368998 0.001919235 -0.000531191 -0.002045710 -0.002100510 -0.000415393 -0.001414474 0.003756976 0.003436297 -0.003634007 -0.000556696 0.019617457 -0.027179488 -0.001250457 -0.021530236 0.009128979 0.006858893 -0.011058844 0.001600011 0.000611154 0.015815336 -0.012387637 0.000731184 -0.008902408 0.012240949 -0.000098925 0.002307998 -0.004377622 -0.002924996 0.003986652 0.015920215 0.010206558 -0.010587514 0.022741080 -0.023086836 -0.012650904 -0.004752945 0.003642117 -0.007371897 -0.007845695 -0.011048306 -0.005935984 0.009008896 0.000002819 0.009012522 -0.002903761 0.003451101 0.004761594 0.005669051 -0.002643228 -0.001125064 0.004684282 -0.004536597 -0.007862374 -0.001743698 0.002760399 -0.007828594 -0.001920888 0.001244627 0.000448743 0.005859703 0.004499105 0.007144972 0.003382043 -0.002411389 -0.001225495 -0.004699769 -0.006241331 0.001699136 -0.003310825 0.007333161 0.007944148 0.003390158 -0.001910228 -0.007033544 -0.003897668 0.002079036 0.004732141 -0.006724097 -0.000209359 0.001304892 -0.006810897 0.000439341 0.000391847 -0.006629627 0.005640920 0.003892459 0.005473830 -0.001755077 -0.001554099 0.001030669 -0.003393081 0.000327427 0.006902719 0.005309493 -0.005604868 0.008117168 0.002825453 -0.000337960 -0.001779804 0.009551683 0.005165445 -0.002000143 -0.003757436 -0.003617475 -0.007319859 -0.002345453 -0.006628072 -0.001146885 0.001654879 0.000348877 0.002727488 0.002288437 -0.004323965 0.005198491 0.000015461 0.004419462 0.001125624 0.006740434 0.004556714 -0.005792943 -0.001304128 -0.000967697 0.003840005 -0.005017527 0.027257161 0.007870095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -885.034679860864 -885.034713119412 -0.000033258549 -885.034712601503 0.000000517909 -885.034713328480 -0.000000726976 -885.034713384210 -0.000000055731 -885.034713392279 -0.000000008068 -885.034713392772 -0.000000000493 -885.034713392867 -0.000000000095 -885.034713392812 0.000000000055 -885.034713393 9 8.804236336635e+02 -5.423213832269e+03 1.975275545379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 4160749568 MDV= 3566999494 LenX= 3566999494 LenY= 3566930409 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= 34453 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 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 -18.784872 -14.007399 -13.960022 -9.962208 -9.957288 -9.955232 -9.940908 -9.912552 -9.910531 -9.900829 -9.900270 -9.899829 -9.894510 -9.893182 -9.890761 -9.885234 -9.877312 -9.877231 -9.877075 -9.876372 -9.876244 -0.963294 -0.890145 -0.771938 -0.770515 -0.737240 -0.726915 -0.691519 -0.683379 -0.657697 -0.652082 -0.636135 -0.616699 -0.582626 -0.552686 -0.539775 -0.530510 -0.529322 -0.512929 -0.510904 -0.478208 -0.476724 -0.463107 -0.428767 -0.422810 -0.419565 -0.412528 -0.403323 -0.388607 -0.386995 -0.375536 -0.373783 -0.372467 -0.367739 -0.360730 -0.352335 -0.340660 -0.336351 -0.331163 -0.328456 -0.317598 -0.316225 -0.314729 -0.312573 -0.308260 -0.306857 -0.284383 -0.282861 -0.276713 -0.271363 -0.268831 -0.253262 -0.247888 -0.245608 -0.211498 -0.197326 -0.184391 -0.170707 -0.029862 -0.018089 0.000527 0.050027 0.053276 0.086964 0.089407 0.098842 0.103284 0.106053 0.107332 0.112313 0.115560 0.118464 0.120213 0.128985 0.132241 0.133585 0.138533 0.140828 0.144073 0.147974 0.154930 0.156658 0.161525 0.167430 0.169750 0.174570 0.180325 0.185680 0.192900 0.196546 0.197671 0.199919 0.205381 0.206889 0.209603 0.213730 0.217564 0.224150 0.226257 0.230106 0.232484 0.238260 0.240850 0.252744 0.254203 0.265817 0.269335 0.275509 0.279144 0.287093 0.289253 0.298715 0.304061 0.310007 0.314720 0.317676 0.322259 0.326958 0.331040 0.339099 0.346873 0.350713 0.355034 0.366114 0.374208 0.374791 0.378319 0.383996 0.388660 0.394985 0.399352 0.402189 0.409150 0.415917 0.421141 0.426019 0.429920 0.432859 0.436218 0.445679 0.449694 0.454947 0.469306 0.475264 0.477976 0.487619 0.494939 0.501124 0.511622 0.520885 0.530634 0.539051 0.549812 0.554819 0.578597 0.592721 0.601839 0.605912 0.621562 0.637322 0.657451 0.667904 0.680774 0.696850 0.701898 0.726751 0.731699 0.746937 0.788855 0.799264 0.806362 0.818658 0.839991 0.869590 0.876041 0.894887 0.911209 0.926034 0.942009 0.949067 0.960585 0.962601 0.966585 0.974633 0.979887 1.003318 1.008628 1.028275 1.035681 1.047224 1.061404 1.073887 1.081664 1.093186 1.100557 1.123498 1.127471 1.142628 1.149342 1.157313 1.180098 1.187523 1.189772 1.199577 1.207561 1.221738 1.230117 1.250499 1.260723 1.282362 1.306402 1.326335 1.339942 1.350878 1.407790 1.434391 1.457042 1.483625 1.542326 1.569873 1.828496 22.337380 22.454544 22.507855 22.515535 22.552136 22.567687 22.595191 22.611118 22.620037 22.638192 22.648089 22.657903 22.679280 22.687146 22.697401 22.714407 22.740028 22.797842 31.495149 31.585276 41.578088 29.115749 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13232 0.85936 0.94220 0.91167 1.06733 1.10494 1.26196 0.26847 0.28827 0.43367 1.15915 0.83118 0.81912 0.73207 1.10839 1.02611 0.97451 0.38335 0.27049 0.15481 1.15989 0.83023 0.89076 0.77006 0.90323 0.92107 1.05682 0.18368 0.09337 0.28951 1.17428 0.81403 0.71768 0.63552 0.90836 0.85963 0.86789 0.14196 0.01580 0.05138 1.17432 0.81420 0.72318 0.63617 0.88204 0.87917 0.88854 0.15632 0.12386 0.16545 1.17432 0.81419 0.72367 0.63491 0.90072 0.86930 0.87810 0.18593 0.10437 0.15871 1.17430 0.81424 0.72270 0.62834 0.90158 0.86925 0.88186 0.17240 0.09073 0.14496 1.17431 0.81424 0.72277 0.62938 0.88661 0.87622 0.88893 0.16739 0.10650 0.13313 1.17431 0.81428 0.72376 0.62206 0.89723 0.88459 0.86840 0.16071 0.14760 0.08940 1.17437 0.81384 0.74999 0.45056 0.88820 0.89625 0.80504 -0.10371 -0.17303 0.14537 1.17444 0.81379 0.77024 0.37009 0.76588 0.96117 0.80640 0.04701 -0.04300 0.17006 1.17438 0.81399 0.75201 0.53940 0.88819 0.93364 0.79376 0.09429 0.18566 0.20456 1.17443 0.81415 0.73637 0.53986 0.82424 0.82365 0.91842 0.04460 0.05422 0.13315 1.17431 0.81409 0.74530 0.53354 0.89633 0.91776 0.82620 0.06963 0.15833 0.23539 1.17421 0.81414 0.72350 0.66705 0.85883 0.91451 0.92455 0.08360 0.15386 0.20200 1.17441 0.81417 0.74547 0.61715 0.86644 0.76135 0.95536 0.08450 0.08217 0.16463 1.17451 0.81409 0.78214 0.27601 0.83204 0.87429 0.81599 0.12115 0.02923 0.02675 1.17438 0.81415 0.75009 0.53451 0.90279 0.90662 0.80645 0.17673 -0.02266 0.23163 1.17437 0.81416 0.73559 0.66317 0.92229 0.90458 0.79931 0.21266 0.16916 0.11532 1.17441 0.81412 0.75233 0.54306 0.88285 0.92858 0.79320 0.08023 0.06460 0.21462 1.17428 0.81431 0.72819 0.68328 0.87414 0.90813 0.92113 0.14842 0.22441 0.22662 0.51303 0.22282 0.51484 0.27123 0.51511 0.29692 0.51476 0.29425 0.51495 0.27294 0.51303 0.28539 0.51515 0.28979 0.51518 0.29105 0.51273 0.28809 0.51351 0.30214 0.51539 0.28746 0.51711 0.25195 0.51897 0.24937 0.51776 0.24108 0.50600 0.23177 0.50729 0.28691 0.51419 0.26691 0.51476 0.29605 0.51384 0.26461 0.51432 0.26288 0.51645 0.26145 0.49645 0.22683 0.51649 0.26178 0.51068 0.28001 0.50900 0.27135 0.50892 0.25981 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 O 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 H H H -0.270189 -0.459172 -0.098600 -0.186517 -0.443252 -0.444223 -0.400365 -0.399475 -0.382338 0.353113 0.163909 -0.379878 -0.063079 -0.370870 -0.516241 -0.265635 0.253804 -0.274688 -0.510596 -0.247997 -0.702925 0.264150 0.213926 0.187965 0.190987 0.212114 0.201585 0.195056 0.193768 0.199173 0.184347 0.197149 0.230941 0.231659 0.241165 0.262228 0.205802 0.218900 0.189190 0.221547 0.222798 0.222093 0.276723 0.221729 0.209304 0.219648 0.231268 0.00000 3.70547240e-01 1.07999866e+00 1.01327052e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9418 2.7451 2.5755 3.8802 -123.0693 -111.7993 -129.4731 5.6400 8.1404 0.4007 -1.6220 9.6479 -8.0258 5.6400 8.1404 0.4007 -39.2316 90.1263 -27.9679 -8.4668 15.9045 46.5893 -15.1782 21.6303 -5.3969 -1.4299 -5659.2468 -3486.4037 -1046.3205 -451.5248 -83.5765 -432.2129 -265.7234 -68.2477 -281.4401 -1510.9164 -1156.6442 -748.6397 -62.8720 -53.9847 -131.7998 0 -885.0347134 6.873E-9 1.336E-5 -1.205948,7.1729601,-5.9670121,4.1931687,6.052212,0.2979087 C01 [X(C18H26N2O1)] 0.3705472 1.0799987 1.0132705 @ 0.000035430 0.000018121 -0.000002436 0.000027175 0.000045542 -0.000022484 -0.000017010 -0.000005310 0.000005889 0.000012585 0.000026776 0.000039528 -0.000021833 -0.000004417 -0.000027701 -0.000000766 0.000001558 -0.000021139 -0.000011128 0.000013909 -0.000005281 -0.000008606 -0.000002242 -0.000012246 -0.000008122 -0.000000125 -0.000013465 -0.000000555 -0.000013390 -0.000009609 -0.000026669 0.000014817 0.000032048 -0.000002320 0.000010139 0.000007163 0.000011693 -0.000039688 -0.000001500 0.000007113 0.000000382 0.000009487 -0.000006306 -0.000004561 0.000018868 0.000000290 -0.000028898 -0.000004048 0.000015606 -0.000013177 0.000001855 0.000004179 0.000007625 0.000007816 0.000001642 0.000001232 -0.000005351 0.000003139 -0.000004250 0.000022078 0.000004214 -0.000006858 -0.000001765 -0.000004081 0.000003167 -0.000004078 -0.000005681 0.000010895 0.000001613 -0.000003810 0.000013206 0.000003546 -0.000001666 -0.000002302 -0.000007555 -0.000000525 -0.000008938 -0.000002894 -0.000007245 0.000013433 -0.000009443 -0.000008705 0.000016321 -0.000009963 -0.000002294 -0.000001635 -0.000017431 -0.000003812 0.000003209 -0.000012292 -0.000006267 0.000004544 -0.000014732 -0.000011711 0.000005978 -0.000018221 0.000003905 0.000002650 0.000001650 0.000002327 -0.000007559 -0.000001852 0.000002137 -0.000001741 0.000017882 0.000001945 0.000008296 0.000005396 0.000006005 0.000006406 0.000004968 0.000008227 0.000011019 0.000015344 0.000008822 0.000001101 0.000016187 -0.000000532 -0.000004541 -0.000008757 -0.000000873 -0.000004356 -0.000013384 0.000006579 0.000001985 0.000015305 -0.000023959 -0.000036280 0.000018272 0.000006064 0.000001691 0.000016243 0.000008423 -0.000019677 -0.000003306 0.000003538 -0.000019816 -0.000007651 0.000003437 -0.000014243 -0.000002554 260.2053999999998 AuxInfo=1/0/N:21,9,7,8,18,20,5,6,12,14,15,16,19,13,4,10,11,17,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,16.3,17.3,18.3,19.2/rA:47ONN2CCCCCCC3C3C3CC3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s10;s2;s11;;s1s15;s2s3s15;s12;s3s13;s14s18;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s15;s16;s16;s19;s19;s18;s2;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000051204 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:21,9,7,8,18,20,5,6,12,14,15,16,19,13,4,10,11,17,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,16.3,17.3,18.3,19.2/rA:47ONN2CCCCCCC3C3C3CC3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s10;s2;s11;;s1s15;s2s3s15;s12;s3s13;s14s18;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s15;s16;s16;s19;s19;s18;s2;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5022.inp" -scrdir="/scratch/" chk=000051204-Freq.chk nprocshared=8 mem=31GB #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 000051204 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 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000322 0.000090 0.074794 0.025200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.820823e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.4799872972 262 608 262 78 78 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 0 260.2053999999998 AuxInfo=1/0/N:21,9,7,8,18,20,5,6,12,14,15,16,19,13,4,10,11,17,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,16.3,17.3,18.3,19.2/rA:47ONN2CCCCCCC3C3C3CC3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s10;s2;s11;;s1s15;s2s3s15;s12;s3s13;s14s18;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s15;s16;s16;s19;s19;s18;s2;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.527231 0.000000 3.656998 2.299597 0.000000 2.824667 5.320586 4.899453 0.000000 3.962093 6.700931 5.922377 1.556116 0.000000 3.880498 5.482647 5.231962 1.557351 2.551956 0.000000 4.932483 7.134066 5.951941 2.563353 1.547570 2.984193 0.000000 4.868463 6.006411 5.267422 2.564658 2.984079 1.547859 2.550847 0.000000 5.598627 7.247708 6.219399 3.003889 2.556418 2.557230 1.547100 1.547322 0.000000 2.399012 5.343631 5.461184 1.527120 2.556100 2.552714 3.925404 3.923689 4.428309 0.000000 1.409722 4.551471 4.958712 2.573801 3.675490 3.625258 4.960082 4.923861 5.575923 1.426881 0.000000 3.687535 6.538575 6.843629 2.567244 3.142045 3.184264 4.593654 4.622630 4.970238 1.414836 2.427269 0.000000 4.681617 1.486032 2.486862 5.889354 7.244655 5.712162 7.417951 5.932650 7.270864 6.190959 5.658051 7.367031 0.000000 2.485518 5.211343 6.017640 3.880977 4.859402 4.817390 6.252255 6.220434 6.869984 2.479266 1.416651 2.814135 6.449799 0.000000 2.409410 2.536530 2.493792 4.894270 5.931344 5.743279 6.514611 6.345525 7.164540 4.790900 3.740511 6.091080 3.799856 4.392452 0.000000 1.464568 3.095255 3.635983 4.284461 5.390836 5.245762 6.304749 6.182599 6.985645 3.745769 2.469831 4.895260 4.500574 2.885860 1.535707 0.000000 2.936599 1.401208 1.318636 4.835374 6.023691 5.297468 6.379697 5.700992 6.727523 5.018585 4.231213 6.352706 2.364443 5.079481 1.510857 2.555295 0.000000 4.230301 7.026469 7.657142 3.877544 4.467319 4.492240 5.963474 5.982235 6.383702 2.475360 2.822085 1.414177 8.001762 2.446522 6.526792 5.133367 6.959616 0.000000 4.610509 2.344175 1.505226 5.438838 6.579436 5.336245 6.484019 5.220367 6.390657 6.080914 5.734339 7.372588 1.578647 6.779329 3.731600 4.681648 2.259303 8.221396 0.000000 3.759993 6.442573 7.296811 4.386733 5.177177 5.166624 6.672906 6.665149 7.209424 2.859619 2.447229 2.439721 7.590951 1.413358 5.798408 4.298245 6.409818 1.410783 7.957378 0.000000 6.004331 2.518640 3.515168 7.421572 8.763156 7.246507 8.898311 7.411602 8.744551 7.667945 7.020604 8.829386 1.544237 7.676358 4.690718 5.553970 3.399864 9.370817 2.609751 8.843936 0.000000 2.275690 4.551175 3.864153 1.106085 2.163822 2.161861 2.777900 2.777509 3.340740 2.144311 2.613326 3.449266 5.131548 4.028063 3.990092 3.651067 3.889089 4.619440 4.542315 4.843894 6.634550 0.000000 3.832464 6.892272 6.039214 2.190465 1.107191 3.512280 2.193607 3.989920 3.517895 2.777605 3.604290 3.405712 7.598587 4.689310 5.712768 5.150082 6.065701 4.538789 6.916800 5.076010 9.073482 2.502083 0.000000 4.702902 7.510173 6.923315 2.193673 1.109981 2.829658 2.180854 3.394810 2.834371 2.805012 4.111906 2.854935 8.052829 5.103111 6.846379 6.141740 6.951504 4.150385 7.494187 5.114590 9.589334 3.086404 1.779247 0.000000 4.628956 6.399069 6.317915 2.192477 2.828288 1.110140 3.395940 2.182933 2.837430 2.798162 4.061816 2.899114 6.647522 5.057723 6.675616 6.007029 6.305259 4.174213 6.384068 5.099437 8.166651 3.083552 3.835256 2.653205 0.000000 3.684931 4.707787 4.828457 2.190538 3.511430 1.107328 3.989257 2.194807 3.519180 2.770883 3.514520 3.471429 4.883597 4.613154 5.372532 4.885477 4.769203 4.580005 4.749242 5.056578 6.394314 2.497140 4.352390 3.836870 1.780307 0.000000 4.665289 6.619086 5.168376 2.831693 2.178921 3.392634 1.109549 2.827210 2.178897 4.231581 5.004499 5.161554 6.876325 6.363856 5.887619 5.914044 5.728913 6.489024 5.796240 6.999547 8.295308 2.590868 2.504593 3.092223 4.074364 4.219094 0.000000 5.830476 8.185375 6.906565 3.523754 2.189774 3.990402 1.107767 3.513929 2.192929 4.737986 5.794599 5.233634 8.487514 7.013156 7.398491 7.181221 7.363371 6.553687 7.496698 7.336226 9.951742 3.790817 2.530794 2.502462 4.224143 5.038385 1.781057 0.000000 5.737702 6.455803 5.880555 3.525159 3.989968 2.189978 3.514181 1.107988 2.193471 4.735129 5.741239 5.276408 6.176646 6.964196 7.143120 6.997333 6.341115 6.582144 5.561342 7.323565 7.589478 3.790386 5.038655 4.222262 2.504734 2.533250 3.838310 4.359803 0.000000 4.595369 5.330658 4.327922 2.833558 3.393484 2.179081 2.827339 1.110009 2.179148 4.230615 4.967820 5.189090 5.165046 6.332024 5.692727 5.778900 4.929644 6.507677 4.269127 6.992573 6.604065 2.590932 4.221298 4.074299 3.093886 2.504440 2.650833 3.837861 1.781973 0.000000 6.199240 8.023463 7.190927 3.420509 2.836077 2.837341 2.181005 2.181027 1.110400 4.636972 5.936030 4.859131 8.079384 7.114992 7.982079 7.635381 7.595683 6.236988 7.323835 7.238492 9.573568 4.035539 3.844526 2.662309 2.666194 3.846920 3.092614 2.504773 2.504673 3.092840 0.000000 6.430288 7.775471 6.524451 4.006319 3.517567 3.517843 2.192371 2.191915 1.107586 5.478486 6.554754 6.074754 7.637292 7.886846 7.754511 7.755815 7.214409 7.488639 6.603632 8.288705 9.038770 4.158399 4.360840 3.844166 3.847157 4.361543 2.501988 2.536114 2.536057 2.501324 1.781151 0.000000 4.561881 7.291747 7.439046 2.759147 2.974144 3.061145 4.293956 4.354229 4.503837 2.166016 3.421961 1.096500 7.972624 3.910619 6.955712 5.863262 7.097740 2.172146 7.873585 3.429926 9.472736 3.813829 3.446440 2.344266 2.454349 3.574128 5.059589 4.821579 4.912362 5.113542 4.173889 5.603921 0.000000 4.922981 2.138260 3.291382 5.754086 7.172955 5.315728 7.365736 5.575366 7.023476 6.044612 5.674591 7.092873 1.106484 6.448997 4.539477 4.952439 3.161053 7.735054 2.231205 7.444004 2.180005 5.164690 7.663889 7.871415 6.150719 4.376830 6.964144 8.461641 5.657122 4.941971 7.731953 7.420420 7.619036 0.000000 2.760530 5.049735 6.041394 4.762936 5.768046 5.713324 7.101185 7.057757 7.765843 3.472883 2.190517 3.908388 6.411943 1.094307 4.090459 2.565012 4.953481 3.433182 6.865925 2.170595 7.482887 4.717413 5.506997 6.106946 6.049560 5.407026 7.088271 7.873221 7.805831 7.043666 8.091773 8.742171 5.004854 6.529982 0.000000 2.644177 3.408640 2.565710 4.802335 5.590947 5.803928 6.047885 6.246800 6.860008 4.897446 4.007915 6.242671 4.472546 4.812199 1.101767 2.171827 2.116587 6.801379 4.020253 6.186644 5.393784 3.820453 5.250841 6.580374 6.767769 5.628855 5.317023 6.837609 7.137008 5.551043 7.731358 7.380681 7.034465 5.239346 4.622531 0.000000 3.365490 2.902028 3.162660 5.976334 7.002907 6.818268 7.602421 7.434374 8.269901 5.760517 4.589790 6.998394 4.173353 4.993851 1.109150 2.153401 2.158594 7.286015 4.300154 6.401887 4.729127 5.094000 6.724687 7.903943 7.732218 6.390418 6.949244 8.462397 8.203462 6.757890 9.091138 8.841356 7.917510 5.018053 4.467145 1.786255 0.000000 2.120658 4.125295 4.526965 4.840228 5.738085 5.988988 6.752378 6.968066 7.609706 4.140521 2.804148 5.151841 5.554831 2.877523 2.181239 1.109896 3.503493 5.208746 5.692801 4.235547 6.516199 4.289107 5.299112 6.441974 6.672388 5.750964 6.381750 7.519357 7.848420 6.618746 8.218045 8.405720 6.162335 6.047151 2.342409 2.515925 2.468441 0.000000 2.117342 2.848481 4.079729 4.759575 6.029427 5.495716 7.003188 6.550846 7.515484 4.043023 2.727087 5.032389 4.296053 2.796426 2.204136 1.111135 2.841372 5.086060 4.845481 4.130472 5.255612 4.260353 5.914018 6.676293 6.175828 4.945772 6.700040 7.934655 7.244201 6.206852 8.097061 8.322854 6.038063 4.624339 2.312233 3.108610 2.538466 1.799721 0.000000 5.617852 3.194448 2.150460 6.416706 7.456134 6.289642 7.203120 5.989695 7.081999 7.138501 6.795108 8.444590 2.234644 7.839439 4.466655 5.595370 3.068299 9.315492 1.105534 9.042542 2.637391 5.488706 7.774114 8.402402 7.343625 5.750266 6.430987 8.162297 6.266679 4.971836 8.059881 7.147909 8.918050 2.932222 7.880111 4.651175 4.878617 6.550462 5.788748 0.000000 4.673445 3.020247 2.133835 4.897311 5.991730 4.568662 5.768610 4.274131 5.486980 5.726627 5.641420 6.959938 2.234744 6.798682 4.340950 5.069175 2.945585 7.934458 1.106570 7.860146 3.432344 4.102662 6.474343 6.854479 5.599954 4.033459 5.160728 6.792031 4.526133 3.321903 6.401068 5.655504 7.326024 2.387872 7.057259 4.537144 5.084366 6.106125 5.262854 1.787531 0.000000 5.325260 8.049089 8.724210 4.748111 5.166124 5.209815 6.634976 6.668883 6.978032 3.461736 3.917334 2.181398 8.985087 3.441183 7.616129 6.206606 8.035832 1.095275 9.236900 2.179584 10.346645 5.587438 5.271965 4.644845 4.691483 5.344643 7.275950 7.126282 7.179379 7.308832 6.671446 8.083639 2.501398 8.650230 4.339125 7.891225 8.356624 6.239484 6.110805 10.333942 8.903918 0.000000 3.728983 1.018078 3.253221 5.778092 7.208845 5.980747 7.808029 6.692833 7.951209 5.536801 4.584314 6.615779 2.212682 4.969335 2.807968 3.044240 2.152988 6.901647 3.335440 6.166910 2.877475 5.115856 7.358211 7.943801 6.799498 5.146892 7.368523 8.856845 7.127845 6.123207 8.652062 8.560671 7.451836 2.649022 4.655231 3.843298 2.931593 3.982615 2.464457 4.126913 3.987583 7.891409 0.000000 4.653122 7.124783 8.154707 5.482577 6.237490 6.227278 7.747364 7.739559 8.290468 3.955462 3.438264 3.437613 8.325587 2.173803 6.479257 4.946004 7.173575 2.180874 8.815245 1.095863 9.483838 5.917142 6.083221 6.125223 6.110376 6.064371 8.076316 8.377266 8.364294 8.069250 8.282694 9.374478 4.340372 8.183059 2.489989 6.929303 6.944846 4.745628 4.650409 9.892384 8.786276 2.518552 6.719298 0.000000 6.320325 2.821784 4.358599 7.897808 9.318670 7.712029 9.595312 8.046305 9.434917 7.954473 7.215719 9.021713 2.207659 7.686556 5.077015 5.743876 3.955644 9.414468 3.574341 8.797721 1.106559 7.191609 9.624362 10.081897 8.554129 6.777251 9.065030 10.669651 8.193945 7.333349 10.195907 9.811874 9.717587 2.551653 7.407445 5.925787 4.992333 6.666109 5.243496 3.730764 4.331118 10.350294 2.784925 9.332878 0.000000 6.849024 3.468871 4.108333 7.963542 9.266984 7.618199 9.252547 7.602858 8.949482 8.351683 7.841119 9.496795 2.188699 8.575617 5.646245 6.535281 4.265700 10.122113 2.912713 9.697972 1.106034 7.199023 9.662974 10.081925 8.525855 6.772247 8.647583 10.297253 7.649605 6.773732 9.780592 9.134075 10.052049 2.512725 8.459386 6.257538 5.749852 7.527694 6.271574 2.644771 3.541728 11.074116 3.908660 10.375676 1.786937 0.000000 6.135036 2.778209 3.371523 7.777876 9.037529 7.788143 9.148713 7.919078 9.147754 8.033059 7.285236 9.269886 2.189690 7.937499 4.435454 5.523013 3.301602 9.803655 2.812386 9.195436 1.105245 6.890596 9.231962 9.936433 8.766936 7.024487 8.444457 10.160290 8.207880 7.035520 10.042690 9.411089 9.961512 3.099514 7.652236 5.046822 4.296213 6.383157 5.351374 2.620574 3.826081 10.821754 3.154686 9.823455 1.793840 1.791942 0.000000 C18H26N2O 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 0 260.2053999999998 AuxInfo=1/0/N:21,9,7,8,18,20,5,6,12,14,15,16,19,13,4,10,11,17,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,16.3,17.3,18.3,19.2/rA:47ONN2CCCCCCC3C3C3CC3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s10;s2;s11;;s1s15;s2s3s15;s12;s3s13;s14s18;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s15;s16;s16;s19;s19;s18;s2;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3544115 0.2030514 0.1498874 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= 79920 LenC2= 14098 LenP2D= 43798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.03D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 257 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -884.626098171666 -884.706385851777 -0.080287680111 -884.945737525952 -0.239351674175 -884.182186701626 0.763550824326 -884.937700533001 -0.755513831374 -885.034149004722 -0.096448471721 -885.034342505422 -0.000193500701 -885.034530909238 -0.000188403816 -885.034547477257 -0.000016568019 -885.034703006462 -0.000155529204 -885.034703216585 -0.000000210124 -885.034703666823 -0.000000450238 -885.034703830836 -0.000000164013 -885.034703875171 -0.000000044335 -885.034703877407 -0.000000002236 -885.034703877665 -0.000000000258 -885.034703877697 -0.000000000032 -885.034703877727 -0.000000000030 -885.034703878 18 8.804236573572e+02 -5.423213956922e+03 1.975275608389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846107. IVT= 228684 IEndB= 228684 NGot= 4160749568 MDV= 3566999054 LenX= 3566999054 LenY= 3566929969 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= 34453 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= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631101. 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= 34453 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= 1.44D-14 1.00D-09 XBig12= 3.50D+02 9.28D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.30D+02 3.15D+00. 141 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 3.17D-01 4.75D-02. 141 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 7.49D-05 6.14D-04. 71 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 9.45D-09 8.27D-06. 3 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 5.45D-13 6.37D-08. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 4.65D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 640 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.294 7.219 235.371 10.865 5.361 163.407 345.524 5.109 412.644 43.749 27.979 287.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3606.100S 2017-05-16T04:26:33.000+02:00 -18.78488 -14.00740 -13.96003 -9.96220 -9.95729 -9.95523 -9.94091 -9.91254 -9.91053 -9.90082 -9.90027 -9.89983 -9.89450 -9.89318 -9.89076 -9.88523 -9.87732 -9.87724 -9.87708 -9.87637 -9.87625 -0.96329 -0.89014 -0.77194 -0.77052 -0.73725 -0.72691 -0.69152 -0.68338 -0.65769 -0.65208 -0.63613 -0.61670 -0.58262 -0.55268 -0.53977 -0.53051 -0.52932 -0.51293 -0.51090 -0.47821 -0.47672 -0.46310 -0.42877 -0.42281 -0.41957 -0.41253 -0.40334 -0.38861 -0.38700 -0.37553 -0.37378 -0.37247 -0.36773 -0.36073 -0.35233 -0.34066 -0.33635 -0.33116 -0.32845 -0.31760 -0.31621 -0.31473 -0.31257 -0.30826 -0.30686 -0.28438 -0.28286 -0.27671 -0.27136 -0.26883 -0.25326 -0.24789 -0.24561 -0.21150 -0.19733 -0.18439 -0.17072 -0.02986 -0.01808 0.00053 0.05003 0.05328 0.08696 0.08945 0.09885 0.10328 0.10605 0.10733 0.11231 0.11556 0.11847 0.12022 0.12899 0.13224 0.13359 0.13855 0.14084 0.14407 0.14798 0.15493 0.15667 0.16153 0.16744 0.16976 0.17458 0.18034 0.18568 0.19290 0.19655 0.19768 0.19993 0.20538 0.20689 0.20963 0.21373 0.21756 0.22416 0.22627 0.23014 0.23249 0.23828 0.24086 0.25275 0.25422 0.26582 0.26932 0.27552 0.27922 0.28712 0.28926 0.29871 0.30406 0.31001 0.31471 0.31770 0.32228 0.32698 0.33104 0.33909 0.34689 0.35071 0.35504 0.36611 0.37419 0.37479 0.37832 0.38401 0.38864 0.39498 0.39936 0.40216 0.40916 0.41592 0.42115 0.42604 0.42992 0.43283 0.43622 0.44569 0.44977 0.45495 0.46930 0.47525 0.47797 0.48760 0.49495 0.50106 0.51161 0.52089 0.53063 0.53907 0.54978 0.55488 0.57862 0.59270 0.60185 0.60590 0.62155 0.63728 0.65744 0.66789 0.68077 0.69680 0.70187 0.72675 0.73171 0.74695 0.78886 0.79929 0.80638 0.81867 0.84002 0.86958 0.87605 0.89490 0.91121 0.92603 0.94201 0.94906 0.96058 0.96261 0.96661 0.97462 0.97988 1.00333 1.00865 1.02829 1.03567 1.04722 1.06141 1.07390 1.08167 1.09320 1.10057 1.12350 1.12747 1.14265 1.14935 1.15736 1.18010 1.18751 1.18978 1.19959 1.20758 1.22175 1.23013 1.25047 1.26072 1.28238 1.30639 1.32634 1.33992 1.35087 1.40779 1.43444 1.45704 1.48363 1.54234 1.56989 1.82850 22.33738 22.45455 22.50785 22.51553 22.55214 22.56769 22.59520 22.61111 22.62003 22.63819 22.64809 22.65792 22.67929 22.68714 22.69740 22.71441 22.74003 22.79785 31.49515 31.58527 41.57808 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 O 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 H H H -0.270161 -0.459200 -0.098608 -0.186679 -0.443250 -0.444160 -0.400159 -0.399415 -0.382545 0.353125 0.163782 -0.379978 -0.063059 -0.370531 -0.515909 -0.265686 0.253600 -0.274718 -0.510466 -0.248017 -0.702903 0.264213 0.213904 0.187938 0.190969 0.212098 0.201576 0.195038 0.193744 0.199165 0.184398 0.197179 0.230888 0.231656 0.241133 0.262162 0.205724 0.218909 0.189168 0.221553 0.222772 0.222108 0.276720 0.221737 0.209288 0.219632 0.231266 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 O N N C C C C C C C C C C C C C C C C C C -0.270161 -0.182480 -0.098608 0.077534 -0.041407 -0.041094 -0.003545 -0.006507 -0.000969 0.353125 0.163782 -0.149090 0.168596 -0.129398 -0.048023 0.142391 0.253600 -0.052610 -0.066141 -0.026280 -0.042716 0.00000 8.11460302e-01 -1.03487284e+00 -7.75092310e-01 2.15293808e+02 7.21874434e+00 2.35370578e+02 1.08653717e+01 5.36145596e+00 1.63406652e+02 -26.2441 -8.3142 -4.9623 -0.0002 0.0006 0.0007 3.1259 14.0320 20.8140 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 -24.2340 12.8302 17.3780 23.7077 59.5480 61.3472 82.3202 95.8437 121.2738 193.2246 196.1107 205.8769 215.8762 219.3241 240.2703 249.9213 285.3232 308.4752 322.5583 329.8595 359.7054 410.8874 415.1638 428.0576 454.6153 479.1998 482.9118 502.0610 558.2772 580.9888 598.1700 617.2775 667.7635 710.4698 742.8674 748.0673 752.8393 771.0239 780.9162 824.2035 825.7675 844.7858 856.8851 884.9845 891.6445 896.1363 903.1267 911.1392 914.3632 931.1361 934.2492 950.2903 967.7541 990.2177 1000.8062 1012.6163 1045.9844 1047.9934 1054.5720 1054.6739 1067.6701 1078.7783 1088.2640 1099.8353 1112.1333 1114.1536 1139.9347 1172.2959 1178.0412 1179.2373 1185.6748 1199.5739 1218.7026 1226.8101 1234.7117 1242.7370 1256.7468 1260.0791 1272.1404 1280.2994 1292.8655 1305.9292 1309.5694 1332.5719 1336.8714 1338.1089 1340.2189 1343.1002 1345.9264 1351.0830 1374.4279 1382.4819 1394.0314 1436.9723 1437.6322 1445.8687 1456.4981 1457.9886 1459.5751 1462.1473 1466.7096 1470.8203 1471.7137 1472.9484 1475.1673 1489.0475 1592.2235 1602.7419 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