Gaussian 09 GINC-KIMIK2101 CBGUSER 000005749 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.2295999999998 1 1 AuxInfo=1/0/N:21,22,18,15,16,25,11,23,24,9,10,19,20,6,7,13,17,12,5,14,8,4,3,1,2/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,8.3,9.3,12.3,13.3,18.3,20.3,22.4,23.1/rA:59OOO1N4CCCCCCCC3CC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s9s10;s8;s4;s2s3s8;s4;s4;s2s13;s4;s12;s12;s15;s16;s19;s20;s23s24;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s1;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31892.inp" -scrdir="/scratch/" chk=000005749.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005749 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 8 48 14 17 14 13 15 16 18 6 7 8 26 9 27 28 10 29 30 12 14 11 31 32 11 33 34 35 36 19 20 17 37 38 21 39 40 22 41 42 43 44 45 46 47 23 49 24 50 51 52 53 54 55 56 25 57 25 58 59 1.4331 0.9712 1.3668 1.4309 1.2251 1.4846 1.5347 1.5346 1.5348 1.5348 1.5345 1.5276 1.0982 1.5269 1.0959 1.0955 1.527 1.0944 1.0973 1.526 1.5308 1.5255 1.0971 1.096 1.5255 1.096 1.097 1.0969 1.0957 1.3949 1.3949 1.516 1.0949 1.0942 1.513 1.0927 1.097 1.5131 1.0976 1.0914 1.0929 1.0878 1.0936 1.0916 1.0915 1.3948 1.085 1.3949 1.0863 1.0977 1.0915 1.0919 1.0917 1.092 1.0977 1.3947 1.0861 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 8 14 13 13 13 15 15 16 6 6 6 7 7 8 5 5 5 9 9 27 5 5 5 10 10 29 1 1 1 5 5 12 6 6 6 11 11 31 7 7 7 11 11 33 9 9 9 10 10 35 8 8 19 4 4 4 17 17 37 2 2 3 4 4 4 21 21 39 4 4 4 22 22 41 2 2 2 13 13 43 4 4 4 45 45 46 12 12 23 12 12 24 15 15 15 51 51 52 16 16 16 54 54 55 19 19 25 20 20 25 23 23 24 1 2 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 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 48 17 15 16 18 16 18 18 7 8 26 8 26 26 9 27 28 27 28 28 10 29 30 29 30 30 5 12 14 12 14 14 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 19 20 20 17 37 38 37 38 38 3 8 8 21 39 40 39 40 40 22 41 42 41 42 42 13 43 44 43 44 44 45 46 47 46 47 47 23 49 49 24 50 50 51 52 53 52 53 53 54 55 56 55 56 56 25 57 57 25 58 58 24 59 59 109.317 115.5708 110.7707 110.7952 110.7839 108.1333 108.1262 108.1242 110.8611 110.6788 106.2738 110.6822 107.9858 110.2318 111.6621 111.3947 111.4291 107.4625 107.5298 107.1269 111.6663 111.6279 110.6028 107.9309 108.1901 106.6156 106.7044 106.5863 106.8449 116.4893 108.9734 110.7246 111.6574 109.4309 109.6934 109.4433 109.6138 106.8829 111.6577 109.6667 109.4193 109.6026 109.4648 106.9119 111.5753 109.4299 109.6777 109.4229 109.6721 106.9502 120.0019 120.0056 119.9925 109.2719 110.1379 110.697 111.2103 111.6429 103.7949 125.4506 110.2153 124.3329 109.2331 110.1211 107.148 113.1595 109.772 107.2196 109.2275 106.752 111.0996 109.1783 113.9419 106.3478 109.5555 103.899 110.3584 111.3769 114.1729 106.9682 109.0936 109.7515 109.8197 111.2614 111.2964 105.5697 120.0061 122.0468 117.9392 119.9976 121.926 118.0682 107.5998 114.5214 114.2254 105.0928 104.7108 109.7703 114.3684 114.3106 107.6144 109.7901 105.1467 104.701 120.0001 120.0218 119.9776 120.0023 120.0271 119.9701 120.0014 120.0015 119.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 48 48 48 17 17 14 14 14 15 15 15 16 16 16 18 18 18 13 13 13 16 16 16 18 18 18 13 13 13 15 15 15 18 18 18 13 13 13 15 15 15 16 16 16 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 5 5 14 14 1 1 5 5 12 12 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 20 20 8 8 19 19 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 12 12 49 49 12 12 50 50 19 19 57 57 20 20 58 58 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 8 8 8 14 14 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 12 14 3 8 13 43 44 17 37 38 17 37 38 17 37 38 21 39 40 21 39 40 21 39 40 22 41 42 22 41 42 22 41 42 45 46 47 45 46 47 45 46 47 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 12 14 1 12 14 1 12 14 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 19 20 19 20 19 20 2 3 2 3 2 3 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 23 49 23 49 24 50 24 50 2 43 44 2 43 44 2 43 44 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 25 57 25 57 25 58 25 58 24 59 24 59 23 59 23 59 74.0959 -160.7845 -42.3616 0.0028 179.6091 120.0066 -120.8906 -6.5288 -61.2671 176.2913 62.0841 58.7393 -63.7023 -177.9095 178.7429 56.3013 -57.9059 -61.5613 63.289 179.5838 176.8537 -58.2959 57.9988 60.0051 -175.1446 -58.8498 61.5771 179.5023 -64.9533 -176.8531 -58.9279 56.6166 -60.0032 57.9221 173.4665 179.8671 57.7255 -57.9045 58.3089 -63.8328 -179.4627 -58.5457 179.3127 63.6828 54.611 -65.5474 174.879 177.8291 57.6707 -61.9029 -62.4849 177.3567 57.783 -54.6038 -175.5261 65.9401 -177.82 61.2578 -57.276 61.4369 -59.4853 -178.0191 -62.8006 178.3474 52.2303 60.5208 -58.3311 175.5518 179.9199 61.068 -65.0491 -54.784 66.5392 -176.502 67.6562 -171.0206 -54.0618 -177.3123 -55.989 60.9698 54.7725 176.4581 -66.5702 177.824 -60.4904 56.4812 -67.1718 54.5138 171.4855 -154.1602 25.8155 -35.2442 144.7314 89.9923 -90.0321 -175.3 4.3116 69.7599 -110.6284 -59.6134 119.9982 54.4628 -66.7803 176.1892 -66.8532 171.9036 54.8731 176.2267 54.9836 -62.0469 -54.4535 66.7937 -176.1831 -176.1762 -54.929 62.0943 66.8628 -171.89 -54.8668 179.9865 -1.0658 0.0109 178.9586 -179.9857 1.0774 -0.0101 -178.9469 -178.4365 67.1834 -54.0962 -56.6395 -171.0196 67.7007 58.7748 -55.6052 -176.8849 177.9994 61.5789 -66.2237 54.9395 -61.481 170.7164 -64.7911 178.7884 50.9858 -61.7389 66.0297 -178.1474 -178.1304 -50.3619 65.4611 63.1517 -169.0797 -53.2568 -0.0057 179.7391 -178.9961 0.7487 0.0041 -179.7393 178.9815 -0.7619 -0.0002 179.889 -179.7451 0.1441 0.0011 -179.8882 179.7446 -0.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 353 354 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 59 59 59 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= 23871 NPrTT= 118968 LenC2= 20538 LenP2D= 62140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 8.67D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 353 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00226 0.00290 0.00383 0.00498 0.00530 0.00551 0.00578 0.00585 0.00592 0.00678 0.00712 0.00737 0.00989 0.01378 0.01575 0.01920 0.01958 0.02145 0.02154 0.02156 0.02157 0.02158 0.02159 0.02164 0.02176 0.03248 0.03444 0.03584 0.03673 0.03759 0.03986 0.04044 0.04210 0.04439 0.04657 0.04761 0.04791 0.04803 0.04867 0.04891 0.04913 0.04998 0.05174 0.05213 0.05293 0.05554 0.05573 0.05638 0.05729 0.05788 0.05916 0.05972 0.06064 0.06099 0.06199 0.06508 0.06763 0.07242 0.08022 0.08075 0.08110 0.08136 0.08221 0.08361 0.08713 0.08765 0.08846 0.08884 0.09038 0.11454 0.12038 0.12090 0.12375 0.12504 0.12595 0.13774 0.14459 0.15151 0.15534 0.15683 0.15783 0.15857 0.15926 0.15975 0.15990 0.15996 0.15999 0.16001 0.16003 0.16009 0.16025 0.16061 0.16147 0.16459 0.16770 0.17536 0.18768 0.19030 0.20902 0.21046 0.21836 0.22001 0.22143 0.22613 0.23580 0.24932 0.25367 0.26112 0.27256 0.27764 0.28091 0.28328 0.28602 0.28973 0.29302 0.29492 0.29622 0.29782 0.30112 0.30486 0.30707 0.31047 0.31307 0.32207 0.32699 0.33635 0.33910 0.33943 0.33950 0.33984 0.33993 0.34017 0.34021 0.34032 0.34072 0.34128 0.34135 0.34162 0.34199 0.34239 0.34333 0.34367 0.34422 0.34425 0.34541 0.34548 0.34611 0.34625 0.34659 0.34690 0.34879 0.35004 0.35256 0.35267 0.35272 0.35285 0.35527 0.35581 0.39436 0.40793 0.41998 0.42304 0.42491 0.46126 0.46337 0.46540 0.46643 0.48791 0.52569 0.86305 RFO step: Lambda=-3.57225731D-07. 1 2 3 0.00143060 0.00000157 0.00000000 0.00000089 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 2.76040 1.87821 2.65873 2.80136 2.37140 2.90887 2.94006 2.95414 2.88589 2.92878 2.93013 2.95870 2.09669 2.92536 2.09053 2.10137 2.92503 2.08954 2.09132 2.93567 2.91561 2.92268 2.09878 2.09264 2.92080 2.09048 2.09790 2.09555 2.09088 2.68114 2.67469 2.91404 2.07996 2.08182 2.89507 2.08482 2.08666 2.89475 2.08713 2.08461 2.07953 2.08581 2.08067 2.07711 2.07705 2.66845 2.07044 2.67030 2.06711 2.08700 2.08425 2.08323 2.08425 2.08479 2.08795 2.67283 2.07037 2.67005 2.06988 2.06966 1.90531 2.00863 1.94966 1.95045 1.88085 1.86513 1.91398 1.90351 1.92789 1.94729 1.89783 1.93595 1.89011 1.86235 1.94586 1.89401 1.92717 1.91573 1.91054 1.86888 1.93647 1.92190 1.89906 1.91832 1.91743 1.86936 1.86325 1.94638 1.86043 1.96767 1.95556 1.86870 1.93929 1.91205 1.91704 1.90372 1.92400 1.86624 1.94932 1.91027 1.91062 1.92343 1.90689 1.86118 1.93527 1.90634 1.92263 1.90737 1.92486 1.86594 2.11792 2.08280 2.08202 2.00455 1.86203 1.87084 1.90776 1.92193 1.89308 2.11886 1.98955 2.17465 2.01840 1.85179 1.83864 1.93473 1.93394 1.87843 2.01887 1.83021 1.85140 1.94288 1.93076 1.88158 1.86615 1.81978 1.90437 1.97397 1.95664 1.93532 1.90371 1.91186 1.90532 1.91819 1.91750 1.90717 2.09914 2.09897 2.08505 2.09986 2.08234 2.10049 1.87668 1.97551 1.97634 1.86311 1.86241 1.90269 1.97396 1.97627 1.87021 1.91156 1.86661 1.85770 2.09939 2.09019 2.09360 2.09989 2.08778 2.09547 2.08604 2.09827 2.09885 2.72360 -1.40326 0.63065 -0.04642 3.07934 1.42602 -2.76218 -0.69368 -1.02485 -3.14158 1.11648 1.06382 -1.05291 -3.07803 -3.12833 1.03813 -0.98699 -0.98808 1.16453 -3.12975 -3.12634 -0.97373 1.01518 1.09592 -3.03465 -1.04574 0.88957 3.03665 -1.25793 3.02733 -1.10878 0.87983 -1.18809 0.95898 2.94760 3.09788 0.99772 -1.08995 0.97212 -1.12803 3.06748 -1.06479 3.11824 1.03057 0.98007 -1.13186 3.10794 -3.14113 1.03012 -1.01326 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-0.00018 0.00136 0.00187 0.00123 0.00173 0.00148 0.00199 0.00081 0.00041 0.00077 0.00036 0.00044 0.00004 0.00003 0.00005 0.00005 -0.00003 -0.00001 0.00000 -0.00007 -0.00006 -0.00005 -0.00009 -0.00012 -0.00011 0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00021 0.00017 -0.00029 -0.00033 -0.00013 -0.00016 0.00036 0.00034 0.00059 0.00005 0.00063 0.00072 0.00019 0.00076 0.00061 0.00007 0.00065 0.00060 0.00058 0.00069 0.00096 0.00094 0.00106 0.00079 0.00077 0.00089 0.00042 0.00051 0.00065 0.00084 0.00092 0.00107 0.00081 0.00090 0.00105 -0.00001 0.00000 0.00003 0.00004 -0.00015 -0.00017 -0.00012 -0.00014 0.00023 0.00013 0.00022 0.00012 -0.00015 -0.00005 -0.00012 -0.00003 0.00018 0.00013 0.00047 -0.00035 -0.00005 -0.00011 0.00003 0.00000 0.00020 0.00001 -0.00004 0.00023 -0.00002 -0.00008 -0.00003 0.00009 -0.00007 0.00002 0.00003 -0.00034 -0.00002 0.00005 -0.00003 -0.00001 -0.00013 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00005 -0.00008 0.00005 -0.00008 0.00003 -0.00002 0.00008 -0.00002 0.00002 0.00001 0.00004 0.00002 -0.00004 -0.00003 -0.00008 -0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00004 -0.00001 -0.00007 0.00004 -0.00001 -0.00006 0.00000 -0.00002 -0.00010 0.00026 -0.00003 0.00024 -0.00001 0.00003 -0.00006 -0.00019 0.00005 0.00017 0.00001 -0.00020 0.00008 -0.00011 0.00009 -0.00002 -0.00002 0.00006 0.00000 -0.00011 0.00007 0.00000 0.00002 0.00002 -0.00003 -0.00008 -0.00012 -0.00031 0.00002 0.00012 -0.00001 0.00028 0.00000 0.00005 -0.00007 -0.00001 -0.00003 0.00008 -0.00005 -0.00007 0.00004 -0.00002 0.00009 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00034 -0.00040 0.00007 -0.00011 0.00009 0.00009 0.00019 -0.00016 -0.00009 -0.00003 -0.00021 0.00023 -0.00011 -0.00013 0.00003 -0.00021 0.00039 0.00003 -0.00011 -0.00022 0.00022 -0.00015 0.00026 -0.00001 0.00030 0.00031 0.00002 -0.00017 -0.00020 -0.00020 -0.00008 0.00003 -0.00009 -0.00002 -0.00004 0.00020 -0.00011 0.00005 0.00006 0.00002 -0.00024 0.00022 -0.00008 -0.00023 0.00021 0.00017 0.00005 -0.00009 0.00009 -0.00017 0.00002 0.00009 -0.00026 0.00023 0.00006 -0.00005 -0.00001 -0.00006 -0.00004 0.00010 0.00002 -0.00004 0.00001 -0.00238 -0.00251 -0.00232 0.00096 0.00007 0.00005 0.00015 0.00010 -0.00092 -0.00115 -0.00113 -0.00073 -0.00096 -0.00094 -0.00083 -0.00106 -0.00104 0.00215 0.00171 0.00170 0.00185 0.00141 0.00140 0.00209 0.00164 0.00164 0.00048 0.00006 0.00005 0.00062 0.00020 0.00018 0.00047 0.00005 0.00003 -0.00067 -0.00061 -0.00082 -0.00060 -0.00054 -0.00075 -0.00050 -0.00044 -0.00065 -0.00031 -0.00042 -0.00026 -0.00041 -0.00053 -0.00037 -0.00045 -0.00056 -0.00040 0.00019 0.00012 0.00021 0.00008 0.00001 0.00010 0.00028 0.00021 0.00030 -0.00122 -0.00082 -0.00127 -0.00118 -0.00078 -0.00123 -0.00125 -0.00085 -0.00130 0.00020 0.00021 0.00029 0.00027 0.00028 0.00036 0.00017 0.00018 0.00026 0.00005 -0.00006 -0.00005 0.00011 0.00000 0.00000 0.00001 -0.00010 -0.00010 0.00234 0.00263 0.00204 0.00233 0.00231 0.00260 0.00073 -0.00019 0.00087 -0.00005 0.00052 -0.00039 0.00005 0.00009 0.00010 0.00001 0.00004 0.00006 -0.00005 -0.00002 -0.00001 -0.00016 -0.00020 -0.00017 -0.00002 -0.00007 -0.00004 -0.00008 -0.00012 -0.00009 0.00007 0.00009 -0.00021 -0.00020 -0.00003 0.00002 0.00026 0.00031 0.00064 0.00017 0.00074 0.00082 0.00035 0.00093 0.00073 0.00026 0.00083 0.00035 0.00033 0.00048 0.00077 0.00075 0.00089 0.00061 0.00059 0.00073 0.00067 0.00073 0.00092 0.00115 0.00121 0.00141 0.00109 0.00115 0.00134 0.00000 0.00001 -0.00002 0.00000 -0.00010 -0.00009 -0.00013 -0.00012 0.00017 0.00011 0.00015 0.00009 -0.00012 -0.00006 -0.00013 -0.00007 2.76058 1.87835 2.65919 2.80101 2.37135 2.90876 2.94009 2.95413 2.88608 2.92879 2.93009 2.95893 2.09667 2.92528 2.09050 2.10146 2.92496 2.08955 2.09134 2.93533 2.91559 2.92273 2.09875 2.09263 2.92067 2.09046 2.09789 2.09555 2.09087 2.68114 2.67466 2.91400 2.07988 2.08187 2.89499 2.08485 2.08664 2.89483 2.08711 2.08463 2.07953 2.08585 2.08069 2.07707 2.07702 2.66837 2.07043 2.67025 2.06713 2.08695 2.08425 2.08321 2.08429 2.08478 2.08788 2.67287 2.07036 2.66999 2.06988 2.06964 1.90521 2.00890 1.94963 1.95069 1.88084 1.86517 1.91392 1.90332 1.92794 1.94746 1.89783 1.93575 1.89019 1.86224 1.94595 1.89399 1.92714 1.91579 1.91053 1.86877 1.93654 1.92190 1.89908 1.91834 1.91740 1.86929 1.86313 1.94607 1.86045 1.96779 1.95555 1.86899 1.93929 1.91209 1.91697 1.90371 1.92396 1.86631 1.94927 1.91020 1.91067 1.92341 1.90698 1.86119 1.93527 1.90631 1.92262 1.90736 1.92490 1.86595 2.11826 2.08240 2.08208 2.00444 1.86212 1.87092 1.90794 1.92177 1.89298 2.11883 1.98934 2.17488 2.01829 1.85166 1.83867 1.93452 1.93433 1.87847 2.01876 1.82999 1.85162 1.94273 1.93102 1.88157 1.86645 1.82009 1.90440 1.97381 1.95644 1.93512 1.90363 1.91189 1.90524 1.91817 1.91746 1.90737 2.09903 2.09902 2.08511 2.09988 2.08210 2.10071 1.87659 1.97528 1.97655 1.86327 1.86245 1.90260 1.97405 1.97611 1.87023 1.91165 1.86635 1.85793 2.09945 2.09014 2.09359 2.09983 2.08775 2.09556 2.08607 2.09823 2.09887 2.72121 -1.40577 0.62832 -0.04547 3.07941 1.42607 -2.76203 -0.69358 -1.02577 3.14046 1.11536 1.06309 -1.05387 -3.07897 -3.12915 1.03707 -0.98803 -0.98593 1.16624 -3.12805 -3.12449 -0.97232 1.01658 1.09801 -3.03301 -1.04411 0.89005 3.03671 -1.25788 3.02795 -1.10858 0.88001 -1.18762 0.95903 2.94763 3.09721 0.99711 -1.09077 0.97152 -1.12858 3.06673 -1.06529 3.11780 1.02992 0.97976 -1.13229 3.10768 -3.14155 1.02959 -1.01363 -1.09223 3.07890 1.03569 -0.97394 -3.10178 1.13755 3.14063 1.01279 -1.03107 1.10270 -1.02514 -3.06900 -1.05565 3.08484 0.97483 1.10181 -1.04087 3.13229 -3.12633 1.01417 -1.09585 -0.97789 1.12683 -3.11131 1.12139 -3.05708 -1.01204 -3.11538 -1.01066 1.03438 0.97742 3.11217 -1.13690 3.10734 -1.04109 0.99302 -1.12323 1.01152 3.04564 3.11508 -0.05840 -1.07253 2.03718 1.08620 -2.08729 2.82666 -0.33226 0.79457 -2.36436 -1.37166 1.75260 0.96318 -1.13974 3.09896 -1.14647 3.03379 0.98930 3.09255 0.98962 -1.05486 -0.96843 1.13388 -3.10288 -3.09559 -0.99329 1.05315 1.14803 -3.03285 -0.98642 3.11340 -0.02092 0.00369 -3.13062 -3.11725 -0.00937 -0.00688 3.10100 -3.07344 1.21624 -0.98702 -0.98169 -2.97519 1.10473 1.09621 -0.89729 -3.10055 -3.13505 1.09480 -1.08197 1.04020 -1.01315 3.09327 -1.04443 -3.09778 1.00864 -1.12922 1.05851 3.10165 3.06799 -1.02746 1.01568 0.97627 -3.11919 -1.07605 0.00342 -3.13352 3.13779 0.00086 0.00298 3.13441 -3.10454 0.02689 -0.00733 3.14139 3.12959 -0.00487 0.00415 3.13861 -3.12723 0.00722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000022 0.006887 0.001431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.021472e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 8 48 14 17 14 13 15 16 18 6 7 8 26 9 27 28 10 29 30 12 14 11 31 32 11 33 34 35 36 19 20 17 37 38 21 39 40 22 41 42 43 44 45 46 47 23 49 24 50 51 52 53 54 55 56 25 57 25 58 59 1.4607 0.9939 1.4069 1.4824 1.2549 1.5393 1.5558 1.5633 1.5271 1.5498 1.5506 1.5657 1.1095 1.548 1.1063 1.112 1.5479 1.1057 1.1067 1.5535 1.5429 1.5466 1.1106 1.1074 1.5456 1.1062 1.1102 1.1089 1.1064 1.4188 1.4154 1.542 1.1007 1.1017 1.532 1.1032 1.1042 1.5318 1.1045 1.1031 1.1004 1.1038 1.101 1.0992 1.0991 1.4121 1.0956 1.4131 1.0939 1.1044 1.1029 1.1024 1.1029 1.1032 1.1049 1.4144 1.0956 1.4129 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 8 14 13 13 13 15 15 16 6 6 6 7 7 8 5 5 5 9 9 27 5 5 5 10 10 29 1 1 1 5 5 12 6 6 6 11 11 31 7 7 7 11 11 33 9 9 9 10 10 35 8 8 19 4 4 4 17 17 37 2 2 3 4 4 4 21 21 39 4 4 4 22 22 41 2 2 2 13 13 43 4 4 4 45 45 46 12 12 23 12 12 24 15 15 15 51 51 52 16 16 16 54 54 55 19 19 25 20 20 25 23 23 24 1 2 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 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 48 17 15 16 18 16 18 18 7 8 26 8 26 26 9 27 28 27 28 28 10 29 30 29 30 30 5 12 14 12 14 14 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 19 20 20 17 37 38 37 38 38 3 8 8 21 39 40 39 40 40 22 41 42 41 42 42 13 43 44 43 44 44 45 46 47 46 47 47 23 49 49 24 50 50 51 52 53 52 53 53 54 55 56 55 56 56 25 57 57 25 58 58 24 59 59 109.1663 115.0863 111.7071 111.7528 107.7645 106.8643 109.6629 109.063 110.4599 111.5717 108.7374 110.9218 108.2952 106.7046 111.4894 108.5187 110.4184 109.7633 109.4657 107.079 110.9517 110.1167 108.8083 109.9117 109.8606 107.1066 106.7564 111.5195 106.5945 112.7392 112.0453 107.0688 111.1131 109.5523 109.8381 109.0754 110.2368 106.9276 111.6879 109.4503 109.4705 110.2046 109.257 106.6376 110.8827 109.2255 110.1585 109.2842 110.2862 106.9105 121.348 119.3358 119.2909 114.8522 106.6864 107.191 109.3063 110.1183 108.4653 121.402 113.9928 124.5984 115.6458 106.0999 105.3464 110.8517 110.8068 107.6263 115.6725 104.8634 106.0776 111.3188 110.6242 107.8068 106.9227 104.2656 109.1126 113.1003 112.107 110.8856 109.0747 109.5414 109.167 109.9043 109.8647 109.2729 120.2718 120.2623 119.4646 120.313 119.3094 120.3491 107.5257 113.1883 113.2362 106.7481 106.7081 109.0161 113.0997 113.2321 107.1549 109.5242 106.9488 106.4383 120.2861 119.7589 119.9544 120.3148 119.6212 120.0614 119.5214 120.2218 120.2555 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 48 48 48 17 17 14 14 14 15 15 15 16 16 16 18 18 18 13 13 13 16 16 16 18 18 18 13 13 13 15 15 15 18 18 18 13 13 13 15 15 15 16 16 16 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 5 5 14 14 1 1 5 5 12 12 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 20 20 8 8 19 19 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 12 12 49 49 12 12 50 50 19 19 57 57 20 20 58 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 8 8 8 14 14 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 12 14 3 8 13 43 44 17 37 38 17 37 38 17 37 38 21 39 40 21 39 40 21 39 40 22 41 42 22 41 42 22 41 42 45 46 47 45 46 47 45 46 47 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 12 14 1 12 14 1 12 14 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 19 20 19 20 19 20 2 3 2 3 2 3 10 35 36 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116.5881 62.102 -119.7418 161.9141 -19.0265 45.4754 -135.4651 -78.6205 100.439 55.1832 -65.3075 177.5514 -65.6885 173.8208 56.6797 177.1932 56.7025 -60.4386 -55.478 64.9779 -177.7719 -177.3631 -56.9072 60.343 65.7815 -173.7627 -56.5124 178.3809 -1.2033 0.2239 -179.3603 -178.6038 -0.5379 -0.4093 177.6566 -176.132 69.6757 -56.5946 -56.2939 -170.4862 63.2435 62.7668 -51.4255 -177.6958 -179.645 62.708 -62.0196 59.5547 -58.0923 177.1801 -59.8765 -177.5235 57.7489 -64.7382 60.6062 177.6584 175.7168 -58.9387 58.1135 55.8736 -178.7819 -61.7298 0.1959 -179.5382 179.7834 0.0493 0.1764 179.5934 -177.8693 1.5477 -0.4299 179.9823 179.3037 -0.2841 0.2445 179.8321 -179.17 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 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-0.15279 -0.05950 -0.50130 0.17930 -0.45399 -0.07291 0.05941 -0.09587 -0.15607 -0.12525 0.14047 0.32560 -0.04519 0.14153 -0.31621 -0.04665 0.27530 -0.00335 -0.16885 0.20013 -0.34747 -0.09823 0.09467 -0.44541 0.35401 -0.07573 0.21731 0.56921 -0.20969 0.02784 0.21211 0.01388 0.06701 0.29341 -0.28636 0.04764 0.00400 0.10349 0.05943 0.17072 -0.40452 0.81621 -0.45197 0.19375 -0.19747 0.24137 0.05233 -0.64461 -0.27959 0.30075 -0.67761 0.09166 -0.57417 0.15196 0.13260 0.00704 1.68305 1.42245 0.07018 1.27312 -0.14851 -0.46515 0.15262 -0.91564 0.58157 -0.22676 0.61188 0.08394 -0.11907 0.14550 -0.13625 0.48173 -0.08639 -0.39706 -0.08947 -0.01154 -0.30451 -0.18678 -0.29393 0.02174 0.21527 0.15583 0.61813 -0.59567 -0.24240 -1.79681 0.85838 -1.98260 0.29937 -1.74309 -1.55637 -1.06057 -0.00548 -0.81705 0.18997 0.68157 0.05240 0.02104 -0.52318 -0.22019 -0.04322 -0.00661 0.28178 0.17673 -0.20697 0.47176 -0.04952 -0.05440 0.32952 0.20757 -0.06111 -0.04786 0.35609 0.27918 -0.63269 0.43941 -0.11563 0.10360 0.43718 0.04461 0.17863 -0.10868 -0.04956 -0.09810 0.14184 -0.26107 0.34147 -0.18965 -0.10353 0.23295 0.44822 0.18352 -0.24038 0.01939 0.60281 0.51326 -0.50330 -1.19812 -0.00652 -0.03512 1.55151 -0.83669 -0.98590 0.41413 -1.51217 -0.31757 0.23583 -0.85004 1.06319 -1.39722 0.02919 1.23741 1.14505 1.66680 0.82720 0.18289 0.71405 -0.65323 -0.97158 -0.38447 -0.91982 -1.70239 0.61838 -0.21355 -0.08944 -0.05758 -0.08302 0.00745 0.07525 0.00298 -0.00866 0.00452 -0.03964 0.00242 -0.00987 -0.00088 -0.00422 -0.10226 0.02717 0.05916 -0.00979 -0.04723 -0.02636 -0.00739 0.01721 -0.08908 -0.01981 -0.00078 -0.00631 0.00933 -0.00268 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -19.8218 -0.3972 -3.1212 20.0700 -50.1859 -128.3765 -141.6238 2.7981 4.3793 3.4752 56.5428 -21.6478 -34.8951 2.7981 4.3793 3.4752 -441.0072 -51.7744 -3.9753 17.0679 -43.5022 -26.0060 -16.8180 -17.5844 3.2155 -11.3862 -6297.8535 -3772.3887 -1370.4310 -24.2345 132.7420 -130.6255 33.9896 30.1035 36.0098 -1728.0984 -1464.7681 -827.5473 30.6934 22.2500 -37.0491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:21,22,18,15,16,25,11,23,24,9,10,19,20,6,7,13,17,12,5,14,8,4,3,1,2/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,8.3,9.3,12.3,13.3,18.3,20.3,22.4,23.1/rA:59OOO1N4CCCCCCCC3CC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s9s10;s8;s4;s2s3s8;s4;s4;s2s13;s4;s12;s12;s15;s16;s19;s20;s23s24;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s1;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2793600 0.1272603 0.1058387 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= 306 306 307 307 307 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 23871 NPrTT= 118968 LenC2= 20388 LenP2D= 61427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 9.47D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 307 307 308 308 308 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1098.76298079008 -1098.80333387515 -0.040353085064 -1099.18228543919 -0.378951564045 -1099.18489893765 -0.002613498453 -1099.31781721065 -0.132918273007 -1099.33128830782 -0.013471097167 -1099.33188052457 -0.000592216753 -1099.33196847736 -0.000087952789 -1099.33180195256 0.000166524798 -1099.33180077925 0.000001173311 -1099.33180337850 -0.000002599247 -1099.33180359872 -0.000000220222 -1099.33180377930 -0.000000180572 -1099.33180378922 -0.000000009925 -1099.33180378998 -0.000000000761 -1099.33180379004 -0.000000000055 -1099.33180379001 0.000000000028 -1099.33180379 17 1.095364242130e+03 -7.347400430568e+03 2.747983701049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892493. IVT= 326492 IEndB= 326492 NGot= 2818572288 MDV= 1531910516 LenX= 1531910516 LenY= 1531808951 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.79850427e+00 -1.56274236e-01 -1.22796779e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020302004 -0.011191348 0.012750013 -0.002772586 0.002917465 -0.017676762 -0.021812202 0.006239933 0.029842749 -0.025693558 -0.002190416 0.003322269 0.001677612 0.007087286 -0.013110266 -0.000968308 0.005652215 -0.002482324 0.006683829 0.002692452 -0.002131924 0.002894170 -0.003953022 0.008177277 -0.000739679 0.004111676 -0.000783917 0.000180155 0.001470572 -0.001975181 0.001174023 0.004417450 -0.002950021 -0.007825247 0.016311297 0.000516974 0.018484255 0.008844653 -0.003809924 0.036230684 -0.002798339 -0.012665589 -0.006876283 0.002824644 -0.012616263 -0.012113271 0.013632914 -0.003817266 -0.003341520 -0.020111988 -0.006001034 0.008461948 0.002318859 -0.003000712 -0.003662070 -0.001599446 -0.010376045 0.001241339 -0.003722016 0.014466420 -0.002592214 -0.023273374 -0.006009114 -0.000101820 0.006598078 0.023310391 -0.001578208 -0.002375832 -0.009631521 0.003905398 -0.006577175 0.004122853 0.006347468 -0.012442169 -0.003890598 -0.003490141 -0.003825476 -0.006492313 0.003966627 0.000388720 0.007023541 -0.009351690 -0.004136583 0.003734980 0.000922933 -0.007979475 -0.000474860 0.000357984 -0.001650244 0.006866036 -0.004030917 -0.001316838 -0.007501368 -0.004104103 0.005564152 0.002787963 0.006250724 0.000384605 -0.001852774 -0.003099492 -0.000946646 -0.008085032 0.003727268 0.002272359 0.006278571 0.000648894 0.006398371 -0.003496547 -0.000949811 0.004097670 0.004633695 -0.001511390 -0.005144005 -0.003691659 0.004309208 -0.000247093 0.002813918 -0.004422376 0.001599635 0.002715273 -0.004786246 -0.002515013 -0.001766193 0.005651965 -0.002538892 0.000031506 -0.003360262 -0.007218150 -0.003048531 0.000959096 0.006699398 0.009103880 -0.003618944 -0.000220715 0.000302850 -0.000683456 -0.004361267 -0.003294285 -0.000474691 0.003309963 0.004338585 -0.008328478 0.009722419 0.012580638 -0.002973464 0.006339283 -0.002449361 -0.000602985 0.007005407 0.003067267 -0.000694447 -0.005683943 -0.000831182 0.005685875 0.001283829 -0.001301010 -0.002632903 0.003535787 -0.002310522 0.006175682 0.001521511 -0.000804687 -0.002905173 0.002059615 -0.003674120 -0.000019995 0.001088366 0.005596716 0.000058813 -0.001418738 -0.006382836 0.002885662 -0.003351140 0.004222330 0.002934314 -0.005601238 -0.002220949 0.036230684 0.007807506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1099.37043225094 -1099.37056360266 -0.000131351715 -1099.37104281389 -0.000479211231 -1099.37102628686 0.000016527030 -1099.37104650291 -0.000020216055 -1099.37104655693 -0.000000054018 -1099.37104694899 -0.000000392059 -1099.37104697330 -0.000000024313 -1099.37104697396 -0.000000000653 -1099.37104697416 -0.000000000204 -1099.37104697414 0.000000000020 -1099.37104697 11 1.093681868603e+03 -7.279116182804e+03 2.715130666539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892493. IVT= 326492 IEndB= 326492 NGot= 2818572288 MDV= 1531910516 LenX= 1531910516 LenY= 1531808951 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.939370 -18.888919 -18.849520 -14.280392 -10.148104 -10.110245 -10.107071 -10.105321 -10.104619 -10.098255 -10.072197 -10.045315 -10.030328 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0.652417 0.674420 0.694712 0.702045 0.714826 0.727077 0.734596 0.755433 0.764049 0.766317 0.782246 0.789641 0.790515 0.804640 0.815076 0.831630 0.835423 0.852637 0.860578 0.862973 0.874505 0.890149 0.895100 0.896332 0.904936 0.917384 0.927033 0.929644 0.939199 0.954989 0.962068 0.968366 0.974947 0.993829 0.999086 1.011118 1.014555 1.025581 1.033045 1.041503 1.049745 1.061227 1.068106 1.079372 1.083929 1.087513 1.107762 1.119313 1.135652 1.144754 1.158295 1.167385 1.181551 1.189827 1.201617 1.214807 1.225587 1.237899 1.264062 1.282952 1.297497 1.332181 1.411284 1.421794 1.450507 1.461384 1.625356 1.682935 1.749278 22.242230 22.301504 22.369800 22.380741 22.411182 22.423383 22.441249 22.465186 22.477232 22.484182 22.497009 22.503510 22.541416 22.550140 22.588056 22.606511 22.612143 22.616326 22.630358 22.642625 22.708550 31.302506 41.403570 41.441881 41.501211 29.115124 29.116390 29.116846 22.050216 15.954783 15.957932 15.958022 15.958052 15.956233 15.955666 15.958015 15.956141 15.955544 15.953917 15.957531 15.954253 15.955587 15.955687 15.955289 15.955184 15.957051 15.958266 15.957020 15.958912 15.957557 2.456681 1.788608 2.729433 2.561568 1.507489 1.436637 1.521646 1.444402 1.405259 1.507811 1.482680 1.565893 1.610554 1.520553 1.409309 1.461471 1.636481 1.490821 1.492016 1.108873 1.345620 1.472729 1.453079 1.413628 1.414209 1.314274 1.382221 1.260531 1.262199 1.197730 1.545293 1.262495 1.205042 1.739197 1.282262 1.152404 1.139756 1.375574 1.234219 1.271946 1.291432 1.381151 1.371245 1.313262 1.108730 1.272272 1.269793 1.156937 1.354768 1.180792 1.031400 1.208713 1.965483 1.260294 1.425448 1.210558 1.684068 1.661822 1.879514 1.625987 1.439990 1.277731 1.335888 2.179774 1.151264 1.436330 1.383341 2.231871 1.142154 1.261112 2.275286 1.984526 1.437030 1.488785 1.965033 1.463060 1.844798 1.723897 1.159336 1.392356 1.396880 1.502454 1.013079 1.426774 1.426612 1.174890 1.144691 1.378919 1.296305 1.527912 1.453484 1.292011 1.573459 1.282640 1.514678 1.147452 1.146349 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2.855134 2.776911 2.912860 2.740369 2.967868 2.815264 2.926775 2.958919 2.915642 2.904126 3.004282 2.830502 2.987948 2.834787 2.775430 2.962675 2.828328 2.853651 3.003840 2.856656 2.850595 2.675440 2.945223 2.813488 2.627909 2.856457 2.923486 2.803185 2.767472 3.021951 2.664538 2.611407 2.684584 2.686072 2.698878 2.644813 2.663344 2.740773 2.845108 2.764450 2.709169 2.862666 2.791094 2.903714 2.808869 2.739270 2.884206 2.795623 2.960756 2.964103 3.011661 2.985934 2.893752 3.087726 3.647735 3.207408 3.457555 5.110832 5.256193 5.219535 57.407283 57.394858 57.403785 57.405578 57.410764 57.399748 57.418638 57.386739 57.382368 57.406511 57.405018 57.386465 57.413022 57.411090 57.401522 57.371898 57.393565 57.395029 57.384175 57.390630 57.384115 80.068385 105.847263 105.839230 105.842899 1.093681868603D+03 PT17491.200S 2017-04-14T01:36:57.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13226 0.85944 0.93790 0.93135 1.18291 1.21608 1.07249 0.41505 0.39623 0.29530 1.13232 0.85928 0.94746 0.89208 1.01369 1.25115 1.18875 0.18147 0.41742 0.33989 1.13249 0.85916 0.97448 0.84829 1.26400 1.04877 1.08401 0.38854 0.37456 0.22930 1.15945 0.83081 0.83152 0.76569 0.99696 1.00271 1.00330 0.14882 0.16127 0.15654 1.17428 0.81399 0.72363 0.57638 0.90210 0.85387 0.88852 0.06070 0.01339 0.06052 1.17423 0.81409 0.71996 0.63924 0.90144 0.87979 0.90343 0.18697 0.07965 0.18893 1.17421 0.81416 0.72026 0.64057 0.86278 0.90701 0.92170 0.11042 0.13039 0.16599 1.17436 0.81355 0.73496 0.63694 0.82456 0.92072 0.81223 0.01343 0.06501 -0.04226 1.17425 0.81419 0.72326 0.61960 0.89237 0.88869 0.89694 0.12642 0.13269 0.16218 1.17424 0.81422 0.72261 0.61739 0.92262 0.86505 0.89351 0.19075 0.06880 0.16023 1.17424 0.81426 0.72455 0.60585 0.86476 0.89826 0.91877 0.07566 0.12994 0.18727 1.17431 0.81378 0.75116 0.41537 0.82160 0.86774 0.93075 0.11490 -0.06951 -0.22254 1.17425 0.81407 0.73579 0.63303 0.73350 0.96831 0.96421 -0.00617 0.21129 0.18812 1.17458 0.81359 0.80682 0.27203 0.91885 0.72256 0.82090 0.09168 0.15806 0.10764 1.17434 0.81410 0.73845 0.62433 0.96371 0.72790 0.93983 0.20614 0.04501 0.08315 1.17434 0.81410 0.73833 0.62492 0.96793 0.93438 0.72903 0.20754 0.08486 0.04511 1.17421 0.81410 0.73834 0.63412 0.72569 0.95292 0.97912 0.02343 0.15536 0.12433 1.17426 0.81417 0.73803 0.71275 0.88404 0.90150 0.89894 0.15380 0.15174 0.15047 1.17432 0.81396 0.75050 0.53463 0.81461 0.90410 0.92540 0.22762 0.11862 0.14757 1.17434 0.81397 0.75279 0.54645 0.79223 0.88481 0.95893 0.16589 0.05564 0.24028 1.17412 0.81435 0.72082 0.70656 0.94830 0.95186 0.85833 0.20758 0.24997 0.09735 1.17412 0.81435 0.72073 0.70640 0.94799 0.85569 0.95476 0.20429 0.09546 0.25401 1.17437 0.81408 0.75391 0.52231 0.80009 0.88683 0.94190 0.17254 0.04552 0.14966 1.17438 0.81409 0.75555 0.52102 0.80051 0.89539 0.92982 0.21212 0.10003 0.02549 1.17439 0.81411 0.75706 0.52870 0.79686 0.90572 0.91998 0.19692 0.15905 -0.01153 0.52097 0.26477 0.51896 0.26373 0.52516 0.29192 0.51945 0.24166 0.51356 0.24567 0.51950 0.29131 0.51927 0.26819 0.51820 0.25926 0.51960 0.28612 0.51760 0.27504 0.51915 0.26502 0.51240 0.19525 0.51242 0.18966 0.51608 0.19986 0.51370 0.22183 0.51390 0.22571 0.51559 0.20080 0.52027 0.21290 0.51453 0.21689 0.50986 0.22211 0.51127 0.21148 0.51114 0.21054 0.49157 0.15079 0.52311 0.23804 0.51427 0.20148 0.50546 0.21633 0.51380 0.23166 0.51380 0.23226 0.51333 0.22918 0.51399 0.23611 0.50518 0.21479 0.52029 0.24267 0.51913 0.23781 0.51931 0.23639 Mulliken charges: 1 1 2 3 4 5 6 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0.24783 0.42308 0.30685 1.13250 0.85917 0.97054 0.86941 1.21032 1.06225 1.11250 0.36164 0.39204 0.27653 1.15952 0.83078 0.83016 0.79785 0.98432 0.98791 0.99581 0.18656 0.16114 0.18516 1.17435 0.81402 0.72395 0.59679 0.88998 0.86174 0.85905 0.02809 0.04166 0.05111 1.17428 0.81414 0.72002 0.65628 0.87905 0.87281 0.90743 0.15290 0.10736 0.16285 1.17426 0.81417 0.71961 0.65681 0.85264 0.91163 0.90305 0.10873 0.16756 0.13242 1.17446 0.81359 0.72883 0.68698 0.83693 0.86772 0.80849 -0.03716 0.06422 0.03024 1.17430 0.81423 0.72210 0.63382 0.88054 0.89520 0.87611 0.12210 0.14930 0.14323 1.17429 0.81423 0.72150 0.63651 0.90891 0.86670 0.87977 0.17153 0.09308 0.14630 1.17430 0.81429 0.72336 0.62456 0.84907 0.88295 0.92348 0.06162 0.13316 0.20169 1.17439 0.81380 0.74720 0.45390 0.83941 0.85536 0.88809 0.02684 -0.06585 -0.08698 1.17435 0.81406 0.73706 0.65204 0.71100 0.92347 0.99123 -0.01228 0.11803 0.24161 1.17471 0.81361 0.80665 0.33181 0.90879 0.71544 0.78575 0.04128 0.18220 0.08605 1.17439 0.81411 0.73763 0.63158 0.93398 0.85507 0.81711 0.18149 0.12034 0.02662 1.17441 0.81410 0.73890 0.62969 0.95282 0.89259 0.75432 0.17958 0.13315 0.01896 1.17436 0.81414 0.74256 0.65351 0.70021 0.89565 1.00340 0.03681 0.10649 0.20086 1.17428 0.81419 0.73747 0.71249 0.91472 0.77197 0.98818 0.16961 0.07610 0.20355 1.17436 0.81400 0.74998 0.55210 0.85980 0.88105 0.87949 0.20574 0.06523 0.18983 1.17439 0.81402 0.75117 0.56335 0.83187 0.89823 0.88268 0.12407 0.13625 0.22304 1.17417 0.81437 0.72092 0.71646 0.94338 0.93852 0.85142 0.20708 0.22099 0.11133 1.17416 0.81432 0.71818 0.73471 0.95240 0.92187 0.86440 0.20454 0.19426 0.13921 1.17441 0.81411 0.75477 0.53615 0.83465 0.88459 0.88485 0.09260 0.12225 0.13812 1.17442 0.81412 0.75618 0.53529 0.84896 0.87183 0.88123 0.18776 0.03172 0.11758 1.17443 0.81415 0.75700 0.54598 0.84056 0.89611 0.86279 0.15070 0.14847 0.04477 0.51520 0.25956 0.50985 0.24144 0.51964 0.32281 0.51434 0.26240 0.51065 0.25677 0.51367 0.30054 0.51473 0.28366 0.51395 0.27142 0.51345 0.29568 0.51270 0.28605 0.51464 0.27484 0.50891 0.17765 0.51026 0.21154 0.51371 0.22425 0.51123 0.23049 0.51174 0.23760 0.51325 0.23338 0.51427 0.22415 0.50897 0.24032 0.50742 0.23090 0.50815 0.22376 0.50737 0.22192 0.47747 0.15456 0.51542 0.24344 0.51158 0.21740 0.50193 0.22500 0.50901 0.24824 0.50866 0.24435 0.50281 0.20286 0.50885 0.25992 0.50194 0.22965 0.51524 0.25186 0.51438 0.24563 0.51427 0.24333 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.455017 -0.244134 -0.246909 -0.119218 -0.040742 -0.447134 -0.440878 0.025699 -0.410943 -0.412835 -0.388471 0.353829 -0.350556 0.153695 -0.292328 -0.288519 -0.327997 -0.562555 -0.371603 -0.399063 -0.698654 -0.718049 -0.236511 -0.219086 -0.234957 0.225237 0.248704 0.157554 0.223253 0.232579 0.185797 0.201609 0.214639 0.190876 0.201251 0.210518 0.313441 0.278200 0.262042 0.258274 0.250660 0.253372 0.261582 0.250714 0.261680 0.268086 0.270711 0.367966 0.241134 0.271028 0.273066 0.242744 0.246987 0.294324 0.231229 0.268407 0.232893 0.239988 0.242392 1.00000 -7.31696708e+00 -6.85667651e-01 -7.58200914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.5979 -1.7428 -1.9272 18.7785 -41.3163 -135.8491 -136.3067 -2.9935 7.7244 -0.3293 63.1744 -31.3584 -31.8160 -2.9935 7.7244 -0.3293 -419.9070 -62.0222 17.7871 20.5497 -52.4263 -2.2693 -23.4427 -23.4233 -11.6095 -17.2647 -6666.5710 -3203.6471 -1747.7820 -106.1659 144.2503 -113.2746 450.1753 -13.3559 439.9374 -1793.7180 -1557.7783 -850.6399 87.6414 -33.8031 16.5994 0 -1099.371047 6.608E-9 4.203E-5 46.968589,-23.3141736,-23.6544154,-2.2255618,5.7428677,-0.2448406 C01 [X(C21H34N1O3)] -6.9633688 -0.8940147 -0.7306983 @ 0.000098885 0.000049192 -0.000022790 -0.000180425 -0.000144316 -0.000106861 0.000019394 -0.000064494 -0.000017616 0.000080973 -0.000049076 0.000022008 -0.000023981 0.000080526 -0.000047541 0.000035659 0.000028776 -0.000032487 -0.000014691 0.000002218 0.000005710 0.000016951 -0.000207225 -0.000000385 -0.000030826 -0.000014287 0.000008082 -0.000028397 0.000019855 -0.000006245 0.000032477 -0.000016525 0.000001306 -0.000023902 0.000054103 -0.000046680 -0.000057540 0.000000893 0.000042524 0.000070247 0.000195187 0.000185525 -0.000059225 0.000004997 -0.000029311 -0.000003732 -0.000032935 -0.000010019 0.000146556 0.000099761 -0.000058468 -0.000002406 0.000071016 0.000013196 0.000022647 -0.000042443 -0.000038315 0.000017149 -0.000016452 0.000005099 -0.000001160 -0.000009533 -0.000005359 -0.000027285 0.000030454 0.000032421 -0.000013458 0.000033894 0.000000479 -0.000004809 -0.000015908 -0.000027143 0.000009298 0.000015309 0.000019368 -0.000000654 -0.000008400 0.000009241 -0.000011119 -0.000010091 0.000002530 -0.000017846 -0.000003719 0.000007346 0.000003573 -0.000002232 0.000000442 0.000005686 0.000000365 0.000002662 0.000002051 0.000006976 0.000010581 0.000003332 0.000000784 0.000012919 -0.000008399 0.000000763 0.000004232 0.000000144 0.000006368 0.000003167 -0.000004372 -0.000001033 0.000003803 -0.000005413 0.000003574 0.000006692 -0.000004877 0.000000811 -0.000030700 0.000006555 -0.000005719 -0.000014084 0.000012853 -0.000000995 0.000006022 0.000009650 -0.000008206 0.000016308 0.000010020 0.000017719 -0.000005801 -0.000018027 -0.000019103 -0.000003749 -0.000020107 -0.000000832 0.000006601 -0.000015924 -0.000013545 -0.000002115 -0.000008800 -0.000006153 0.000009466 -0.000008981 -0.000006710 0.000020292 -0.000006088 -0.000023835 0.000017846 -0.000040600 -0.000026789 0.000043911 0.000011003 0.000000151 0.000007274 -0.000019616 0.000019366 -0.000004658 -0.000009039 0.000012469 0.000021845 0.000004723 0.000007769 0.000019290 0.000016136 -0.000003162 -0.000007074 0.000005931 -0.000004135 0.000016902 -0.000004232 -0.000003800 -0.000015821 0.000036561 -0.000018761 -0.000018452 -0.000002706 0.000004788 -0.000007723 0.000000300 0.000004497 -0.000008726 -0.000000120 0.000007834 -0.000016962 314.2295999999998 AuxInfo=1/0/N:21,22,18,15,16,25,11,23,24,9,10,19,20,6,7,13,17,12,5,14,8,4,3,1,2/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,8.3,9.3,12.3,13.3,18.3,20.3,22.4,23.1/rA:59OOO1N4CCCCCCCC3CC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s9s10;s8;s4;s2s3s8;s4;s4;s2s13;s4;s12;s12;s15;s16;s19;s20;s23s24;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s1;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000005749 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H34NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 1 1 AuxInfo=1/0/N:21,22,18,15,16,25,11,23,24,9,10,19,20,6,7,13,17,12,5,14,8,4,3,1,2/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,8.3,9.3,12.3,13.3,18.3,20.3,22.4,23.1/rA:59OOO1N4CCCCCCCC3CC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s9s10;s8;s4;s2s3s8;s4;s4;s2s13;s4;s12;s12;s15;s16;s19;s20;s23s24;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s1;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20026.inp" -scrdir="/scratch/" chk=000005749-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005749 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000545 0.000107 0.059789 0.022535 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.038603e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2370.9326012936 318 736 318 95 95 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 59 59 59 1.00e+00 60 F C21H34NO3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:21,22,18,15,16,25,11,23,24,9,10,19,20,6,7,13,17,12,5,14,8,4,3,1,2/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,8.3,9.3,12.3,13.3,18.3,20.3,22.4,23.1/rA:59OOO1N4CCCCCCCC3CC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s9s10;s8;s4;s2s3s8;s4;s4;s2s13;s4;s12;s12;s15;s16;s19;s20;s23s24;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s1;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2793600 0.1272603 0.1058387 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= 23871 NPrTT= 118968 LenC2= 20388 LenP2D= 61427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 9.47D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 303 303 304 305 306 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1098.82334921341 -1098.81557298533 0.007776228081 -1099.20533538250 -0.389762397171 -1099.12316589965 0.082169482857 -1099.35199033240 -0.228824432749 -1099.36922421498 -0.017233882582 -1099.37019703155 -0.000972816576 -1099.37042057142 -0.000223539866 -1099.37043642153 -0.000015850111 -1099.37093217504 -0.000495753508 -1099.37093246915 -0.000000294116 -1099.37093274184 -0.000000272686 -1099.37093290090 -0.000000159057 -1099.37093292479 -0.000000023895 -1099.37093292620 -0.000000001411 -1099.37093292646 -0.000000000258 -1099.37093292651 -0.000000000050 -1099.37093293 17 1.093682385059e+03 -7.279116759161e+03 2.715130839882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302893029. IVT= 327028 IEndB= 327028 NGot= 2818572288 MDV= 1531909980 LenX= 1531909980 LenY= 1531808415 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= 50721 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 2818571376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302583087. 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 3.05D+02 6.60D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.03D+02 1.81D+00. 177 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 2.77D-01 4.58D-02. 177 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 6.39D-05 4.11D-04. 86 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 6.10D-09 6.97D-06. 3 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 4.68D-13 4.92D-08. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 4.29D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 800 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.378 24.958 231.497 2.440 -4.507 217.149 392.795 48.976 363.106 15.807 -12.686 428.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6384S 2017-04-14T01:50:18.000+02:00 -18.93938 -18.88892 -18.84953 -14.28039 -10.14811 -10.11025 -10.10708 -10.10533 -10.10463 -10.09825 -10.07220 -10.04531 -10.03033 -9.99886 -9.98623 -9.98396 -9.98178 -9.97938 -9.97910 -9.97881 -9.96709 -9.96104 -9.95191 -9.95074 -9.95065 -1.14043 -1.07851 -1.06251 -1.02392 -0.86965 -0.86690 -0.85593 -0.84837 -0.82926 -0.79940 -0.78903 -0.76371 -0.74965 -0.74403 -0.73424 -0.71926 -0.70816 -0.68746 -0.64839 -0.63652 -0.62851 -0.62287 -0.61792 -0.61466 -0.60370 -0.59521 -0.58804 -0.57367 -0.56020 -0.55097 -0.54709 -0.54215 -0.53546 -0.52769 -0.52722 -0.51955 -0.51643 -0.50465 -0.50122 -0.48713 -0.48589 -0.47903 -0.47689 -0.47642 -0.47174 -0.46974 -0.46197 -0.45959 -0.45624 -0.45228 -0.45078 -0.44609 -0.43623 -0.41527 -0.40330 -0.40118 -0.39315 -0.39256 -0.38587 -0.37639 -0.37320 -0.36685 -0.36403 -0.35963 -0.33831 -0.33134 -0.32548 -0.31378 -0.30150 -0.29821 -0.17138 -0.14089 -0.11544 -0.11001 -0.09451 -0.08809 -0.08219 -0.07942 -0.07089 -0.05947 -0.05073 -0.04597 -0.03597 -0.03441 -0.02839 -0.01733 -0.00782 -0.00330 0.00517 0.00979 0.01405 0.01913 0.02063 0.02376 0.02894 0.03357 0.03812 0.03938 0.04063 0.04509 0.04748 0.05248 0.05625 0.05851 0.06371 0.06559 0.07006 0.07212 0.07541 0.07807 0.08898 0.09394 0.09498 0.09839 0.09967 0.10286 0.10928 0.11585 0.12138 0.12256 0.12566 0.13078 0.13209 0.13933 0.14061 0.14298 0.14694 0.14999 0.15357 0.15554 0.16117 0.16778 0.17144 0.17543 0.17857 0.18486 0.19063 0.19663 0.20192 0.20426 0.20962 0.21456 0.21910 0.22264 0.22557 0.23630 0.23892 0.24256 0.24513 0.25237 0.25797 0.26148 0.26982 0.27921 0.28182 0.28441 0.28799 0.29100 0.29281 0.30001 0.30547 0.32126 0.32523 0.33205 0.33498 0.33825 0.34136 0.34758 0.35785 0.36207 0.36345 0.37674 0.38847 0.39258 0.39731 0.40041 0.40941 0.41691 0.42805 0.43211 0.43856 0.44491 0.44630 0.46565 0.47451 0.49932 0.50520 0.51540 0.53737 0.54687 0.55632 0.56561 0.56829 0.57405 0.58844 0.59547 0.60474 0.64131 0.64474 0.65244 0.67445 0.69469 0.70202 0.71481 0.72706 0.73459 0.75544 0.76405 0.76631 0.78225 0.78964 0.79053 0.80465 0.81508 0.83164 0.83542 0.85265 0.86057 0.86299 0.87450 0.89016 0.89510 0.89633 0.90494 0.91739 0.92704 0.92966 0.93921 0.95499 0.96207 0.96835 0.97495 0.99384 0.99909 1.01114 1.01458 1.02559 1.03305 1.04150 1.04975 1.06124 1.06811 1.07940 1.08393 1.08751 1.10776 1.11932 1.13565 1.14475 1.15830 1.16738 1.18155 1.18982 1.20161 1.21479 1.22559 1.23790 1.26406 1.28295 1.29752 1.33217 1.41128 1.42181 1.45051 1.46138 1.62536 1.68290 1.74929 22.24224 22.30150 22.36980 22.38073 22.41118 22.42339 22.44126 22.46518 22.47723 22.48420 22.49702 22.50351 22.54143 22.55015 22.58807 22.60652 22.61216 22.61633 22.63037 22.64263 22.70857 31.30251 41.40356 41.44188 41.50121 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.455098 -0.244105 -0.246841 -0.119168 -0.040495 -0.447269 -0.440871 0.026067 -0.410771 -0.412871 -0.388537 0.353616 -0.350900 0.153455 -0.292256 -0.288665 -0.327830 -0.562465 -0.371202 -0.398976 -0.698723 -0.717995 -0.236500 -0.219129 -0.234978 0.225211 0.248689 0.157546 0.223217 0.232517 0.185745 0.201586 0.214636 0.190865 0.201275 0.210541 0.313491 0.278314 0.262001 0.258299 0.250694 0.253393 0.261554 0.250695 0.261673 0.268069 0.270697 0.367972 0.240943 0.270877 0.273072 0.242760 0.246996 0.294309 0.231227 0.268406 0.232856 0.239984 0.242398 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.087126 -0.244105 -0.246841 -0.119168 0.184716 -0.041033 0.014864 0.026067 -0.023440 -0.007370 0.023279 0.353616 0.240905 0.153455 0.228043 0.215422 0.184420 0.237974 -0.130260 -0.128100 0.064105 0.075948 -0.003644 0.020854 0.007420 1.00000 6.98518304e+00 -5.23930872e-01 8.65958038e-01 2.64377815e+02 2.49576331e+01 2.31496938e+02 2.44016812e+00 -4.50684808e+00 2.17148621e+02 -10.7377 -3.8657 -0.0005 0.0005 0.0006 6.1164 17.4904 24.3144 37.2847 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2618 23.5075 37.1446 37.5762 57.0681 59.7240 74.2812 77.5273 97.3007 106.1719 118.1815 136.6029 144.0940 188.5086 203.8441 217.2209 218.8963 229.0999 237.0888 258.8685 264.3014 266.2739 290.8177 298.7214 316.0677 327.4271 340.3673 344.3049 346.7201 379.8568 385.1704 391.6506 405.6805 421.8079 425.7675 433.0302 480.9109 495.7765 501.9862 517.9038 538.4087 600.6444 614.6082 679.6855 691.6555 704.2354 714.1653 741.8995 765.4731 770.5637 789.9125 791.3666 802.5290 807.2069 836.4737 850.8062 858.0815 871.9325 881.4116 900.7302 909.8880 920.6657 931.3676 940.7024 951.6101 968.1318 983.2667 986.8290 989.8903 996.5413 1007.0957 1028.1752 1037.8136 1049.9025 1055.2979 1058.2714 1060.4308 1070.0112 1076.5163 1079.9670 1087.0009 1113.8812 1116.0053 1123.1865 1144.0486 1149.0068 1159.8304 1167.5494 1176.9521 1178.6791 1191.0398 1196.8981 1207.7828 1241.3141 1257.3964 1261.6590 1264.2957 1273.0468 1292.3882 1301.1768 1311.2279 1313.0212 1315.6132 1327.2101 1329.7663 1336.4797 1336.6649 1342.0849 1343.4232 1344.6875 1360.6135 1379.9351 1380.3724 1394.3380 1411.3642 1419.1257 1433.7510 1435.6439 1454.1287 1460.5879 1461.2890 1464.6939 1465.5843 1466.9281 1471.1833 1474.0492 1475.8940 1477.1703 1479.4067 1481.0210 1487.0314 1490.8350 1500.7888 1506.1541 1589.7240 1599.2774 1608.8074 2941.6647 2962.9518 2967.9086 2977.1975 2983.0278 2995.4737 2999.3784 3004.6474 3023.3349 3024.3840 3029.2928 3032.8008 3035.3173 3038.4030 3041.2212 3046.7017 3057.4157 3060.7016 3083.5271 3088.3142 3090.0770 3094.9946 3110.1423 3111.5469 3114.9209 3129.4503 3130.8205 3139.1883 3147.1673 3149.8423 3155.7858 3162.2731 3173.5087 3518.3497 4.4647 3.4329 3.9252 3.8789 3.2287 3.9318 2.7770 3.7087 3.8293 3.0339 3.2359 1.9863 2.9643 2.9147 1.1269 2.9767 3.4328 1.8810 2.0348 2.8408 2.8302 2.2602 2.8860 1.3698 1.4892 3.3472 2.5391 2.2832 2.5455 2.6928 3.1900 4.0328 2.6711 3.3234 2.9484 3.0550 2.1834 3.0348 2.4532 2.3545 3.9655 5.6526 6.4249 5.3548 4.1046 2.4678 2.2087 2.6885 1.7538 1.8472 1.4473 1.3181 1.3061 3.0051 1.7588 1.8068 1.2614 3.9211 2.1805 1.4685 2.4642 2.8947 1.4919 2.4277 3.2905 2.5358 1.6784 3.5478 3.4734 2.0104 1.3427 2.1945 2.2077 2.3085 1.7722 1.7795 2.0804 1.8334 1.4568 1.4736 1.7427 2.6530 2.1164 3.0549 1.6507 2.5676 2.0698 2.8657 1.0802 1.6795 1.1698 1.6677 1.8241 1.3792 1.3033 1.2657 1.2540 1.0971 1.2555 1.2585 1.1095 1.3765 1.4012 1.4096 1.2280 1.3310 1.2697 1.3819 1.3240 1.4763 1.4641 1.4763 4.5835 1.3042 1.2068 1.1856 2.1808 1.1610 1.0926 1.0771 1.0876 1.0603 1.0865 1.0877 1.0860 2.0736 1.0728 1.0507 1.0936 1.0451 1.0527 1.0681 1.0703 1.0566 6.1918 7.6219 7.3138 1.0648 1.0645 1.0655 1.0622 1.0807 1.0611 1.0377 1.0379 1.0960 1.0601 1.0586 1.0352 1.0592 1.0945 1.0972 1.1013 1.0594 1.1028 1.1058 1.1038 1.0982 1.0976 1.1052 1.1041 1.1035 1.0856 1.1074 1.0878 1.1044 1.0934 1.1040 1.0952 1.1000 1.0653 0.0008 0.0011 0.0032 0.0032 0.0062 0.0083 0.0090 0.0131 0.0214 0.0202 0.0266 0.0218 0.0363 0.0610 0.0276 0.0828 0.0969 0.0582 0.0674 0.1122 0.1165 0.0944 0.1438 0.0720 0.0877 0.2114 0.1733 0.1595 0.1803 0.2289 0.2788 0.3645 0.2590 0.3484 0.3149 0.3375 0.2975 0.4395 0.3642 0.3721 0.6773 1.2015 1.4299 1.4575 1.1569 0.7211 0.6637 0.8719 0.6055 0.6462 0.5321 0.4864 0.4956 1.1537 0.7250 0.7706 0.5472 1.7564 0.9981 0.7020 1.2020 1.4456 0.7625 1.2658 1.7556 1.4003 0.9561 2.0356 2.0053 1.1763 0.8024 1.3669 1.4010 1.4993 1.1628 1.1742 1.3783 1.2368 0.9947 1.0126 1.2132 1.9394 1.5530 2.2707 1.2729 1.9972 1.6404 2.3016 0.8816 1.3747 0.9777 1.4076 1.5677 1.2521 1.2140 1.1870 1.1810 1.0475 1.2355 1.2554 1.1239 1.3982 1.4289 1.4629 1.2794 1.4007 1.3366 1.4665 1.4079 1.5728 1.5969 1.6563 5.1456 1.4939 1.4163 1.4068 2.6412 1.4099 1.3612 1.3538 1.3683 1.3403 1.3750 1.3791 1.3848 2.6546 1.3769 1.3508 1.4102 1.3506 1.3715 1.3987 1.4203 1.4121 9.2195 11.4857 11.1533 5.4290 5.5059 5.5296 5.5472 5.6659 5.6098 5.5002 5.5205 5.9026 5.7132 5.7235 5.6101 5.7498 5.9532 5.9793 6.0230 5.8345 6.0867 6.1947 6.2027 6.1783 6.1944 6.2985 6.2979 6.3085 6.2643 6.3957 6.3160 6.4447 6.3917 6.4778 6.4526 6.5273 7.7697 2.4023 0.3234 0.2260 0.6826 0.0769 0.9138 0.9968 1.3835 2.4954 1.4413 0.3188 2.0518 1.6880 1.5091 0.5984 0.9972 0.8745 0.2943 0.7511 1.8506 2.9778 23.5387 30.1974 0.3393 91.0595 11.4254 2.4655 5.8738 1.6042 32.4770 0.6128 6.6550 7.0537 0.1579 8.2354 0.3401 0.5866 2.4018 6.1009 0.7767 3.0757 19.0869 0.2456 13.8371 6.0038 14.8128 62.6592 8.8379 15.1178 36.0170 0.3273 7.4378 42.6875 2.0300 6.2457 8.2926 0.3847 9.3029 0.7915 12.0909 12.2825 1.4518 3.9623 0.6553 5.9980 15.2901 18.4783 31.4227 24.1300 38.1846 3.0958 5.8625 20.9917 56.6262 63.0908 3.3193 35.9671 1.4124 1.4864 19.3166 32.9686 13.9778 39.2841 89.0260 0.4931 9.4960 8.4668 15.7236 0.4077 1.8717 1.1211 4.0391 1.3738 1.7122 0.1368 1.9876 2.4753 0.5426 4.7990 1.4222 0.4789 18.5821 28.3918 2.0601 3.4473 4.1035 18.7832 6.9635 1.2156 0.2376 2.3694 1.1865 0.1762 1.0805 18.0735 39.8907 11.2643 12.6808 17.4001 4.2938 1.2876 32.1635 6.6889 9.2440 16.9255 18.7463 5.9678 21.2893 2.9495 2.0158 8.2121 20.1221 74.9727 5.5877 3.1820 91.2116 70.5295 97.2433 63.9043 27.5144 31.5313 8.4164 14.8492 13.5097 2.9610 53.3725 3.3040 4.6737 2.8560 39.3222 57.3368 9.9850 47.4306 4.6896 53.7138 2.5468 2.3734 7.1374 7.9256 0.8274 5.9774 29.4568 2.9360 3.9137 2.0364 5.2561 17.5203 2.9780 12.2231 15.7382 22.7843 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.05 0.00 0.01 -0.10 0.01 0.00 -0.10 0.01 -0.01 0.09 -0.01 0.05 -0.06 0.01 0.08 -0.08 0.01 0.06 -0.01 0.01 0.01 -0.06 0.00 0.12 -0.07 0.01 0.10 -0.01 0.01 0.13 -0.03 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