Gaussian 09 GINC-KIMIK2023 CBGUSER 000043327 EM64L-G09RevD.01 11-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 304.21489999999983 0 1 AuxInfo=1/0/N:20,18,15,10,11,23,24,8,9,21,22,6,7,12,16,13,17,19,14,5,4,3,2,1/E:(4,5)(8,9)(12,13)/CRV:6.3,7.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:54OOO1NNCCCCCCCCC3CCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;s1s3s5;;s2s15;s5;s15;s2s17;s18;s17;s19;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s5;s16;s16;s18;s18;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4567.inp" -scrdir="/scratch/" chk=000043327.chk nprocshared=4 mem=7GB #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 000043327 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 15 15 16 16 17 17 18 18 18 19 20 20 20 21 21 22 22 23 23 24 13 14 16 19 14 6 7 12 14 17 43 8 25 26 9 27 28 10 29 30 11 31 32 11 33 34 35 36 13 37 38 39 40 16 18 41 42 44 45 19 21 20 46 47 22 48 49 50 23 51 24 52 24 53 54 1.4216 1.3744 1.4258 1.3631 1.2249 1.4679 1.4692 1.4674 1.3814 1.4135 1.0172 1.5319 1.0983 1.0983 1.5284 1.0948 1.0977 1.5232 1.0966 1.0979 1.5248 1.098 1.0983 1.523 1.0974 1.0973 1.0976 1.0977 1.5203 1.0983 1.0987 1.094 1.0972 1.522 1.5261 1.0974 1.097 1.0978 1.096 1.395 1.3949 1.5203 1.0963 1.0962 1.395 1.0947 1.0945 1.0947 1.3948 1.0807 1.3949 1.0866 1.3947 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 6 6 7 14 14 17 4 4 4 8 8 25 4 4 4 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 4 4 4 13 13 37 1 1 1 12 12 39 1 1 3 16 16 16 18 18 41 2 2 2 15 15 44 5 5 19 15 15 15 20 20 46 2 2 17 18 18 18 48 48 49 17 17 23 19 19 24 21 21 24 22 22 23 1 2 4 4 4 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 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 19 7 12 12 17 43 43 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 3 5 5 18 41 42 41 42 42 15 44 45 44 45 45 19 21 21 20 46 47 46 47 47 17 22 22 48 49 50 49 50 50 23 51 51 24 52 52 24 53 53 23 54 54 116.4423 116.9986 114.0748 109.3565 109.9388 128.0006 116.419 115.5803 115.5615 110.6014 108.1902 109.5916 105.9624 106.4351 112.0231 110.4798 111.6866 105.3303 111.3102 105.6287 113.0944 111.0304 107.2256 111.1759 107.7189 106.2184 115.651 108.7902 109.6488 107.6293 109.4641 105.1158 114.7225 108.9021 109.7818 107.7686 109.5823 105.6736 116.9218 108.953 107.9253 107.9132 109.0424 105.5039 110.6763 111.9829 110.9741 111.0289 106.6464 105.279 108.7469 108.1286 109.1648 112.1961 109.9189 108.6289 123.1498 109.1051 127.7451 111.6685 109.1889 109.4401 110.2193 110.3144 105.8356 108.8475 110.7118 108.8167 109.5788 110.1757 108.7021 120.6604 119.3482 119.9914 111.4961 109.9001 109.8509 109.0228 109.252 107.2162 120.9336 119.0712 119.9953 110.9845 110.2592 111.0112 108.093 108.3088 108.0784 120.0041 124.464 115.5318 120.005 120.8826 119.1102 120.0077 120.0813 119.9111 119.9965 120.0063 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 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 14 14 14 13 13 19 19 19 16 16 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 17 17 43 43 14 14 43 43 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 18 18 18 41 41 41 42 42 42 16 16 16 41 41 41 42 42 42 5 5 21 21 5 5 19 19 15 15 15 46 46 46 47 47 47 2 2 17 17 17 17 51 51 19 19 52 52 21 21 53 53 1 1 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 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 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 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 14 14 16 16 16 19 19 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 17 17 17 17 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 39 40 3 5 15 44 45 17 22 8 25 26 8 25 26 9 27 28 9 27 28 13 37 38 13 37 38 1 3 1 3 19 21 19 21 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 1 39 40 1 39 40 1 39 40 2 44 45 2 44 45 2 44 45 20 46 47 20 46 47 20 46 47 2 22 2 22 23 51 23 51 48 49 50 48 49 50 48 49 50 24 52 24 52 24 53 24 53 23 54 23 54 22 54 22 54 179.999 -57.9348 60.0756 0.0098 179.9602 150.8185 30.313 -89.0932 -120.0151 59.9994 60.6445 -64.5868 179.2022 -175.7933 58.9754 -57.2356 -77.1622 165.7402 48.4815 159.5909 42.4933 -74.7655 155.7898 -79.7411 37.5875 -78.2392 46.2299 163.5585 -179.9967 -0.0492 -0.0403 179.9072 179.9975 0.0022 0.0409 -179.9545 -73.8223 51.9578 167.5832 51.9273 177.7073 -66.6673 166.3939 -67.826 47.7994 87.3751 -151.4087 -36.9549 -152.4773 -31.2611 83.1927 -38.4745 82.7417 -162.8044 83.6893 -155.4619 -40.2088 -42.0127 78.8361 -165.9108 -158.0027 -37.1539 78.0992 -36.8162 85.8077 -160.1048 -158.6549 -36.031 78.0565 87.6097 -149.7665 -35.6789 -37.8205 -160.9802 84.8931 -159.2905 77.5498 -36.5769 86.1836 -36.9761 -151.1028 179.2663 59.7047 -61.2798 54.2551 -65.3065 173.709 -59.9257 -179.4873 59.5282 -179.3498 -58.1486 61.4066 -57.2061 63.9951 -176.4497 58.2125 179.4138 -61.031 178.2326 57.2269 -60.506 56.6829 -64.3227 177.9444 -59.8321 179.1623 61.4294 0.0116 179.997 -179.9931 -0.0077 179.9942 -0.0124 -0.0012 179.9922 60.1802 179.9242 -60.3329 -178.3035 -58.5595 61.1834 -61.4292 58.3148 178.0577 -179.9964 0.5499 0.018 -179.4357 -0.0002 179.9702 -179.9942 -0.0237 -0.0194 -179.8784 179.444 -0.415 0.0105 179.8695 -179.96 -0.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 15578 LenP2D= 46286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.64D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00371 0.00436 0.00465 0.00498 0.00545 0.00707 0.00779 0.00875 0.01105 0.01429 0.01545 0.01629 0.01726 0.01773 0.01960 0.01976 0.02122 0.02155 0.02157 0.02157 0.02158 0.02163 0.02185 0.02193 0.02211 0.02653 0.02820 0.03401 0.03633 0.03664 0.03768 0.04464 0.04678 0.04759 0.04830 0.04897 0.04911 0.04918 0.05205 0.05341 0.05474 0.05551 0.05568 0.05608 0.05635 0.05692 0.05747 0.05822 0.06134 0.07197 0.07367 0.07990 0.08250 0.08338 0.08547 0.08685 0.08820 0.08834 0.08916 0.09038 0.09542 0.09780 0.11120 0.11216 0.12052 0.12190 0.12519 0.12644 0.12694 0.12927 0.13804 0.14011 0.14646 0.15662 0.15930 0.15990 0.16000 0.16004 0.16017 0.16024 0.16037 0.16211 0.18764 0.21168 0.21353 0.21665 0.21878 0.21912 0.21984 0.22271 0.22369 0.22752 0.23168 0.23847 0.24710 0.24956 0.25123 0.25554 0.27603 0.27914 0.28951 0.29132 0.29694 0.29889 0.30048 0.30195 0.30441 0.30652 0.32875 0.33748 0.33843 0.33874 0.33889 0.33896 0.33921 0.33927 0.33932 0.33939 0.33959 0.33965 0.33973 0.33983 0.33997 0.34007 0.34053 0.34078 0.34110 0.34138 0.34274 0.34279 0.34291 0.34312 0.34378 0.34690 0.34847 0.35192 0.35253 0.35278 0.35624 0.36117 0.36516 0.36822 0.41635 0.42557 0.42863 0.44734 0.45632 0.46334 0.46594 0.47051 0.48380 0.49608 0.50952 0.54221 0.92503 RFO step: Lambda=-2.37007881D-07. 1 2 3 0.00245898 0.00000342 0.00000000 0.00000168 0.00000015 0.00000015 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 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 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0.00000 -0.00004 0.00004 0.00001 0.00003 -0.00003 -0.00003 0.00040 -0.00036 -0.00008 0.00037 -0.00029 -0.00008 0.00010 -0.00002 0.00006 0.00001 -0.00006 -0.00026 0.00011 0.00012 0.00073 0.00040 -0.00008 0.00035 0.00009 -0.00080 -0.00094 0.00006 -0.00014 -0.00008 -0.00123 -0.00142 -0.00136 0.00025 0.00025 0.00025 0.00176 0.00176 0.00175 0.00125 0.00194 0.00171 0.00001 0.00069 0.00047 0.00023 -0.00012 0.00014 -0.00020 0.00017 0.00012 0.00025 0.00021 -0.00057 -0.00051 -0.00059 -0.00048 -0.00043 -0.00050 -0.00040 -0.00035 -0.00042 0.00064 0.00086 0.00081 0.00073 0.00095 0.00090 0.00072 0.00093 0.00089 0.00000 0.00011 0.00006 -0.00003 0.00008 0.00003 0.00006 0.00017 0.00012 -0.00113 -0.00109 -0.00116 -0.00142 -0.00138 -0.00145 -0.00124 -0.00120 -0.00127 0.00091 0.00086 0.00086 0.00080 0.00075 0.00076 0.00092 0.00087 0.00088 0.00118 0.00112 0.00076 0.00072 0.00065 0.00030 0.00077 0.00071 0.00035 0.00239 0.00213 0.00254 0.00218 0.00192 0.00233 0.00227 0.00201 0.00242 0.00249 0.00256 0.00251 0.00276 0.00283 0.00278 0.00286 0.00294 0.00288 -0.00033 -0.00020 -0.00029 -0.00015 0.00008 -0.00003 0.00003 -0.00008 0.00022 0.00020 0.00016 0.00007 0.00005 0.00001 0.00020 0.00018 0.00014 0.00026 0.00043 0.00011 0.00028 0.00014 -0.00004 0.00025 0.00007 0.00006 -0.00004 -0.00011 -0.00021 -0.00018 -0.00008 0.00000 0.00010 2.81035 2.66379 2.78576 2.66556 2.37633 2.80411 2.81697 2.80672 2.61039 2.67563 1.93574 2.92223 2.12328 2.09217 2.92366 2.08881 2.11686 2.92800 2.09238 2.09485 2.93509 2.09435 2.09005 2.93201 2.09367 2.09720 2.09493 2.09450 2.89954 2.10855 2.08800 2.08733 2.08565 2.89131 2.92319 2.09224 2.09195 2.09757 2.09738 2.70181 2.67173 2.91719 2.09574 2.09604 2.66158 2.09012 2.08822 2.09006 2.67307 2.06370 2.67640 2.06686 2.66548 2.06930 2.06943 2.01127 2.06190 2.00225 1.96065 1.96249 2.22179 2.04354 2.01784 2.00960 1.94508 1.86622 1.87798 1.89438 1.86500 1.97204 1.86793 1.94305 1.89050 1.92958 1.85509 1.99485 1.91013 1.85951 1.93442 1.89556 1.86327 2.02446 1.90219 1.85720 1.88847 1.92475 1.86011 2.00835 1.91349 1.88443 1.89036 1.91424 1.84624 2.01315 1.91213 1.88409 1.88999 1.90680 1.85101 1.92137 1.97056 1.90439 1.90871 1.89328 1.86327 1.85247 1.90350 1.91153 1.96507 1.93996 1.89056 2.16558 1.88512 2.23249 1.95424 1.90201 1.90422 1.91647 1.91714 1.86762 1.87550 1.90601 1.90767 1.93863 1.93872 1.89691 2.02262 2.17795 2.08261 1.96046 1.91053 1.91197 1.91061 1.90981 1.85761 1.99076 2.18563 2.10679 1.93704 1.94309 1.93765 1.88209 1.87926 1.88211 2.08990 2.07558 2.11771 2.08549 2.10618 2.09151 2.10639 2.08061 2.09619 2.09518 2.08594 2.10206 -3.04431 -0.92305 1.14315 0.01859 -3.12500 3.13831 1.03379 -1.03931 -3.12200 0.01927 1.01421 -1.13084 3.12015 -2.99909 1.13905 -0.89314 -1.33172 2.87207 0.85184 2.68248 0.60308 -1.41715 2.54477 -1.59990 0.46892 -1.44830 0.69021 2.75903 -3.13334 0.00615 0.00277 -3.14092 3.13682 -0.00298 0.00064 -3.13917 -1.26711 0.91406 2.92249 0.91333 3.09450 -1.18025 2.92559 -1.17643 0.83200 1.53388 -2.61368 -0.61400 -2.68301 -0.54738 1.45230 -0.65695 1.47868 -2.80483 1.47953 -2.66819 -0.66473 -0.68873 1.44674 -2.83299 -2.73036 -0.59490 1.40856 -0.63909 1.49827 -2.77671 -2.78195 -0.64458 1.36362 1.47298 -2.67284 -0.66464 -0.66228 -2.81142 1.46317 -2.81012 1.32392 -0.68468 1.46597 -0.68317 -2.69177 3.08588 1.00455 -1.12017 0.91132 -1.17001 2.98846 -1.11466 3.08719 0.96247 -3.11662 -1.03285 1.08071 -0.99300 1.09078 -3.07885 1.04057 3.12435 -1.04528 -3.13484 1.02212 -1.00861 1.03305 -1.09318 -3.12391 -1.01628 3.14068 1.10995 0.00230 -3.13899 -3.14098 0.00092 3.13949 -0.00133 -0.00026 -3.14108 1.04155 3.13820 -1.04790 -3.11545 -1.01881 1.07828 -1.08591 1.01074 3.10782 3.14103 -0.00069 -0.00090 3.14056 -0.00042 3.14124 3.14038 -0.00115 0.00022 -3.14143 -3.14124 0.00029 0.00044 -3.14110 -3.14122 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000020 0.009201 0.002458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.931082e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 15 15 16 16 17 17 18 18 18 19 20 20 20 21 21 22 22 23 23 24 13 14 16 19 14 6 7 12 14 17 43 8 25 26 9 27 28 10 29 30 11 31 32 11 33 34 35 36 13 37 38 39 40 16 18 41 42 44 45 19 21 20 46 47 22 48 49 50 23 51 24 52 24 53 54 1.4872 1.4097 1.4741 1.4105 1.2576 1.4838 1.4906 1.4852 1.3814 1.4159 1.0244 1.5464 1.1237 1.1071 1.5471 1.1054 1.1203 1.5494 1.1073 1.1086 1.5532 1.1083 1.106 1.5516 1.1079 1.1098 1.1086 1.1084 1.5344 1.1158 1.1049 1.1046 1.1037 1.53 1.5469 1.1072 1.107 1.11 1.11 1.4299 1.4139 1.5438 1.1091 1.1092 1.4084 1.1061 1.105 1.106 1.4145 1.0921 1.4163 1.0938 1.4105 1.095 1.0951 -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 = -0.0001|-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 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 13 16 6 6 7 14 14 17 4 4 4 8 8 25 4 4 4 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 4 4 4 13 13 37 1 1 1 12 12 39 1 1 3 16 16 16 18 18 41 2 2 2 15 15 44 5 5 19 15 15 15 20 20 46 2 2 17 18 18 18 48 48 49 17 17 23 19 19 24 21 21 24 22 22 23 1 2 4 4 4 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 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 19 7 12 12 17 43 43 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 3 5 5 18 41 42 41 42 42 15 44 45 44 45 45 19 21 21 20 46 47 46 47 47 17 22 22 48 49 50 49 50 50 23 51 51 24 52 52 24 53 53 23 54 54 115.2357 118.1294 114.7354 112.3774 112.4571 127.2993 117.0874 115.6126 115.1412 111.447 106.9324 107.5907 108.5425 106.8559 112.9956 107.0165 111.3313 108.3192 110.5514 106.2914 114.2982 109.4418 106.5383 110.831 108.6081 106.7631 115.9977 108.9752 106.4083 108.1969 110.2856 106.5845 115.0721 109.6313 107.9663 108.3058 109.6815 105.7878 115.3517 109.5532 107.9521 108.2851 109.2461 106.0592 110.073 112.9028 109.1291 109.3392 108.4973 106.7607 106.1477 109.0657 109.5344 112.5666 111.1599 108.3135 124.0749 108.0129 127.9122 111.9775 108.9847 109.0814 109.8075 109.8473 107.0096 107.4648 109.2077 109.3127 111.0915 111.0636 108.6667 115.879 124.8031 119.3178 112.3301 109.4707 109.5461 109.4682 109.4225 106.4286 114.0745 125.2155 120.71 110.9843 111.3332 111.0168 107.8354 107.6723 107.8387 119.7441 118.8993 121.3565 119.4946 120.6541 119.8513 120.6915 119.2047 120.1038 120.042 119.5151 120.443 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 13 13 19 19 19 16 16 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 17 17 43 43 14 14 43 43 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 18 18 18 41 41 41 42 42 42 16 16 16 41 41 41 42 42 42 5 5 21 21 5 5 19 19 15 15 15 46 46 46 47 47 47 2 2 17 17 17 17 51 51 19 19 52 52 21 21 53 1 1 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 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 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 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 13 13 13 14 14 16 16 16 19 19 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 17 17 17 17 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 39 40 3 5 15 44 45 17 22 8 25 26 8 25 26 9 27 28 9 27 28 13 37 38 13 37 38 1 3 1 3 19 21 19 21 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 1 39 40 1 39 40 1 39 40 2 44 45 2 44 45 2 44 45 20 46 47 20 46 47 20 46 47 2 22 2 22 23 51 23 51 48 49 50 48 49 50 48 49 50 24 52 24 52 24 53 24 53 23 54 23 54 22 54 22 -174.4115 -52.893 65.4909 1.0232 -179.0724 179.816 59.2121 -59.5536 -178.8316 1.1581 58.1066 -64.7845 178.7759 -171.7649 65.344 -51.0955 -76.3162 164.543 48.7922 153.5943 34.4535 -81.2972 145.7329 -91.7787 26.7687 -82.9818 39.5066 158.054 -179.5404 0.3592 0.1508 -179.9496 179.717 -0.1776 0.0219 -179.8727 -72.5677 52.401 167.48 52.3576 177.3264 -67.5947 167.6469 -67.3844 47.6946 87.848 -149.8018 -35.2258 -153.7671 -31.4169 83.1591 -37.6817 84.6686 -160.7555 84.771 -152.8824 -38.0894 -39.4594 82.8873 -162.3197 -156.4416 -34.0949 80.698 -36.5525 85.907 -159.0274 -159.3127 -36.8531 78.2124 84.4667 -153.0738 -38.0082 -37.9975 -161.1316 83.784 -161.0538 75.8121 -39.2723 83.9414 -39.1927 -154.2771 176.7402 57.4924 -64.2248 52.1738 -67.0741 171.2088 -63.9097 176.8424 55.1253 -178.7064 -59.2996 61.7751 -57.0197 62.3872 -176.5382 59.4901 178.897 -60.0284 -179.7557 58.4162 -57.9327 59.0312 -62.7969 -179.1458 -58.3925 179.7794 63.4305 0.1508 -179.8394 -179.9484 0.0614 179.8749 -0.0747 -0.0163 -179.9659 59.6642 179.7942 -60.0495 -178.5063 -58.3762 61.7801 -62.2292 57.9009 178.0571 179.9532 -0.064 -0.0577 179.925 -0.0318 179.9819 179.9165 -0.0698 0.0092 -179.9882 -179.9737 0.0289 0.0357 -179.967 -179.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 AuxInfo=1/0/N:20,18,15,10,11,23,24,8,9,21,22,6,7,12,16,13,17,19,14,5,4,3,2,1/E:(4,5)(8,9)(12,13)/CRV:6.3,7.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:54OOO1NNCCCCCCCCC3CCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;s1s3s5;;s2s15;s5;s15;s2s17;s18;s17;s19;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s5;s16;s16;s18;s18;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3201856 0.0766860 0.0645726 -10.04461 -9.95629 -9.94892 -9.94872 -9.94027 -9.91406 -9.90911 -9.90765 -9.89889 -9.89565 -9.89490 -9.89419 -9.89298 -9.88962 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0.00059 0.02064 0.00708 0.00207 0.03585 -0.01461 -0.01583 -0.01524 0.01613 -0.00599 -0.00487 -0.00180 -0.01944 0.01180 0.00654 0.00270 -0.00363 -0.02862 -0.00993 0.00220 0.00143 0.02980 0.00915 0.04270 0.02498 0.04352 0.05132 0.05662 -0.02646 -0.03182 -0.06601 -0.01143 -0.00725 -0.02446 0.04269 -0.04807 -0.07266 -0.00527 -0.03011 -0.00654 -0.00021 -0.03189 0.03633 -0.04858 -0.02391 0.00994 -0.02723 0.00413 0.05828 -0.00894 -0.01788 0.03363 0.01474 -0.01810 0.01012 -0.03714 0.02516 -0.05730 -0.04071 0.00982 0.01892 -0.03165 -0.01903 -0.01612 0.02314 0.05589 0.08549 -0.01390 -0.00241 0.00776 -0.02909 0.06283 -0.00387 0.05041 0.00244 0.03135 -0.00541 -0.05232 0.03104 0.00505 -0.03187 -0.01679 0.01264 0.01313 0.01925 0.01243 0.01648 0.03686 0.01864 0.06924 -0.02142 0.05020 -0.01368 -0.01171 0.03089 -0.01230 0.02978 0.08103 -0.03826 -0.04633 -0.02648 0.12021 -0.04316 0.00682 0.01955 0.02802 -0.02307 -0.02416 0.01542 0.01797 -0.01197 -0.00811 -0.01051 -0.01808 -0.01827 0.00352 0.02611 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0.00289 0.00250 -0.00454 0.00167 0.00727 0.00481 0.02555 0.02995 -0.00466 0.01310 -0.00810 -0.05093 0.00329 0.06362 0.02494 0.04118 -0.05941 -0.01781 -0.00339 -0.04236 -0.03056 0.02745 -0.00831 0.00554 0.00211 -0.00432 0.00504 0.01303 0.11198 -0.04083 0.03307 0.06152 0.07543 -0.02756 0.03024 0.00356 -0.01803 -0.00742 -0.04980 0.00216 -0.00259 0.00093 -0.00063 0.00969 -0.07898 0.03208 -0.02342 0.00690 0.00121 -0.00432 0.01228 0.00025 0.15283 0.03260 0.05335 -0.02954 0.25991 -0.07666 -0.25104 -0.41524 -0.32364 -0.01576 0.05035 -0.00090 0.00182 0.23353 0.05598 0.09471 0.39067 -0.21971 -0.13643 0.01929 0.48324 -0.02342 -0.07340 -0.08916 -0.21357 -0.06343 0.18038 0.14526 0.02400 0.02932 -0.18338 -0.19618 0.06697 0.14597 -0.13918 0.25948 0.36167 0.51970 0.21996 0.39254 -0.07483 -0.25915 -0.44570 -0.00523 0.02299 -0.03587 0.43554 -0.09128 -0.19799 0.05407 -0.18223 0.03024 0.27211 0.00599 0.28070 -0.33641 -0.04047 -0.00207 -0.21984 0.00034 1.07536 -0.29630 -0.18231 0.46915 0.45594 -0.28147 0.13170 -0.14919 0.55909 -0.44878 -0.81986 0.55310 -0.21393 -0.39191 0.37766 -0.07482 1.15547 1.32238 1.69891 0.00544 0.17718 -0.04271 -0.04292 0.07575 0.07409 1.15780 0.09166 0.23197 0.16186 -0.69010 0.24094 -0.36061 -0.33465 0.09006 0.49779 0.76698 0.41647 0.16875 0.24947 0.27387 0.13628 1.12807 -0.54905 1.06026 0.19086 -0.32157 0.75508 0.39455 0.06703 2.10325 1.79037 -0.41250 -1.00710 1.15211 -0.33184 0.34019 0.31505 0.19746 -0.73465 -0.42483 -0.06587 0.13798 0.05388 -0.07547 0.15246 -0.18833 -0.21269 0.30766 0.07427 0.11889 -0.49065 -0.63609 -0.21183 0.13650 -0.15469 -0.37821 -0.26672 0.49682 0.37674 -0.15670 0.77234 0.37069 0.09114 -0.60665 -0.65172 -0.62433 0.44696 0.07038 -0.27732 -0.94390 -0.37315 -0.77102 0.00171 0.04657 -0.56670 -0.27596 0.01398 -0.04163 -1.96918 -0.15864 -0.20868 -0.01959 -2.22250 -0.74058 -0.30274 0.11780 0.10296 0.72991 -0.68864 0.62107 0.17193 1.96182 -0.65209 -0.13801 -1.50634 -1.19233 -1.81635 -0.41500 0.05114 -0.12424 0.17963 -0.25549 -0.05050 -0.00744 -0.00481 -0.00890 -0.02149 -0.12131 -0.06638 -0.01134 -0.05858 -0.01193 -0.00832 -0.00800 -0.00043 -0.01205 -0.01036 -0.00285 -0.05037 -0.00005 0.04522 -0.04698 0.00231 -0.00032 0.00333 -0.04669 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 N 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.3187 -3.8128 0.9304 3.9376 -122.3076 -145.4263 -146.9938 -1.9832 3.7813 0.3865 15.9350 -7.1838 -8.7512 -1.9832 3.7813 0.3865 96.3410 40.5262 -10.9946 52.0467 -12.2786 9.0598 -9.3919 9.7289 3.1609 -0.1457 -16511.7893 -4015.2458 -642.2396 108.5927 72.0648 146.7645 33.0117 -3.1023 2.9443 -3433.0600 -3082.2189 -790.2010 48.3207 39.1635 15.6544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:20,18,15,10,11,23,24,8,9,21,22,6,7,12,16,13,17,19,14,5,4,3,2,1/E:(4,5)(8,9)(12,13)/CRV:6.3,7.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:54OOO1NNCCCCCCCCC3CCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;s1s3s5;;s2s15;s5;s15;s2s17;s18;s17;s19;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s5;s16;s16;s18;s18;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3062519 0.0723744 0.0600133 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= 280 280 280 280 280 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 15140 LenP2D= 45089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.02D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 278 278 278 278 278 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1075.19614093551 -1075.21615548704 -0.020014551534 -1075.58686745739 -0.370711970347 -1075.55957529050 0.027292166884 -1075.73131651549 -0.171741224986 -1075.74878538708 -0.017468871588 -1075.74987620003 -0.001090812955 -1075.75007088142 -0.000194681391 -1075.75007932095 -0.000008439530 -1075.75034145021 -0.000262129259 -1075.75034449895 -0.000003048737 -1075.75034348068 0.000001018276 -1075.75034511194 -0.000001631268 -1075.75034519431 -0.000000082370 -1075.75034519662 -0.000000002305 -1075.75034519671 -0.000000000092 -1075.75034519676 -0.000000000050 -1075.75034520 17 1.071984753381e+03 -6.492125157617e+03 2.351988122628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25403486e-01 -1.50007760e+00 3.66037530e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019187024 -0.032819821 -0.010895850 -0.031580884 -0.013931953 -0.025279012 -0.010433923 0.045206877 0.014985942 0.008333690 0.003191113 -0.004521269 0.005822167 -0.013920685 -0.003835735 -0.006408683 0.011039145 -0.011539080 -0.006529709 0.013895338 0.004024012 0.000941758 -0.006730301 0.000086481 -0.002280170 0.003315482 0.003749301 -0.007352799 -0.000783381 -0.000477287 -0.009214397 0.001484304 0.008707657 0.009477079 0.003035032 -0.008152047 -0.021335386 0.010989727 0.003533239 0.020390799 -0.022374594 -0.007901968 0.001436189 0.003471428 -0.001912830 0.008392994 -0.019701759 0.008467762 -0.034018436 0.006783535 0.001494569 -0.001378945 0.000475914 -0.001518298 0.018856586 0.012990847 0.003228701 0.000847316 -0.005338326 0.001990982 0.007887694 0.023465835 0.006294705 0.008593275 0.005948936 0.001908095 0.002747282 0.005010241 0.001644564 0.013531189 0.005535976 0.001654827 -0.001548027 -0.014718718 0.003726890 0.006656219 0.001364614 -0.004337165 0.009293014 0.001123358 -0.001872987 -0.003264354 -0.013427310 0.004377130 0.001373507 0.006532792 -0.000508096 -0.001061310 -0.003353765 -0.006557852 0.000513331 0.002040576 0.006889915 0.005287577 0.002014036 -0.005163470 -0.007080276 -0.002337426 -0.000435027 0.003934836 -0.006904869 -0.000213424 -0.002417110 -0.003440910 0.006421894 -0.005215046 0.004925850 -0.000535589 0.004738850 -0.008891177 0.008600024 -0.003144115 -0.000537638 -0.005681191 -0.004060777 0.004678744 0.006125347 -0.004073358 0.004902831 -0.001140375 -0.006447281 0.001163662 0.003096196 0.001450220 -0.001867847 -0.006522136 -0.000779606 -0.005656886 -0.002736896 0.000713505 0.003685789 0.007126222 0.009469458 -0.002286240 0.000088621 0.001195433 0.003215272 0.007397819 0.007989308 0.000088990 -0.001033824 -0.000726154 -0.003011455 -0.006508391 0.001337958 -0.006754489 0.003334165 -0.007028362 -0.000181367 0.001435019 -0.011494225 -0.004954248 -0.001322156 0.002999820 -0.005634343 -0.002105022 -0.000769674 0.005656310 0.001892028 0.006244928 0.002326957 0.000424871 0.045206877 0.009390642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.77983155874 -1075.77990350168 -0.000071942943 -1075.78049521301 -0.000591711327 -1075.78049734164 -0.000002128632 -1075.78049843492 -0.000001093281 -1075.78049939874 -0.000000963818 -1075.78049950825 -0.000000109513 -1075.78049951133 -0.000000003077 -1075.78049951163 -0.000000000304 -1075.78049951171 -0.000000000079 -1075.78049951176 -0.000000000047 -1075.78049951 11 1.070342101595e+03 -6.411621240874e+03 2.312895676893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 -18.797978 -18.792543 -18.742666 -14.035394 -13.984109 -10.041081 -9.963925 -9.960358 -9.950069 -9.942749 -9.918686 -9.914035 -9.912391 -9.905786 -9.905196 -9.904048 -9.900951 -9.896812 -9.895699 -9.890248 -9.887039 -9.886119 -9.885112 -9.882407 -1.001001 -0.972787 -0.920136 -0.863668 -0.832909 -0.768933 -0.733305 -0.720236 -0.693562 -0.687120 -0.680455 -0.666946 -0.649558 -0.610657 -0.592362 -0.590494 -0.577187 -0.545378 -0.536935 -0.531476 -0.512934 -0.503225 -0.493900 -0.487220 -0.475594 -0.457570 -0.445347 -0.434109 -0.426802 -0.412576 -0.409666 -0.407450 -0.401088 -0.398950 -0.392269 -0.390306 -0.381545 -0.378834 -0.377301 -0.366937 -0.359942 -0.354315 -0.352149 -0.345863 -0.333665 -0.331286 -0.326186 -0.322149 -0.316768 -0.308599 -0.305444 -0.302865 -0.300175 -0.296191 -0.292726 -0.287628 -0.285378 -0.275247 -0.271232 -0.268524 -0.264838 -0.261599 -0.242945 -0.221718 -0.208281 -0.179752 -0.158561 -0.038672 -0.023531 0.013886 0.035681 0.053017 0.075207 0.078190 0.084115 0.087044 0.097928 0.101461 0.107076 0.108451 0.110210 0.116384 0.116600 0.120878 0.123218 0.129629 0.131125 0.137055 0.141731 0.142095 0.142921 0.144031 0.148331 0.156969 0.161665 0.164881 0.167089 0.170150 0.170196 0.174699 0.176528 0.181393 0.182528 0.192148 0.194420 0.198504 0.200996 0.203675 0.205877 0.216462 0.220135 0.228222 0.228797 0.230904 0.237473 0.242813 0.247040 0.250660 0.252984 0.255621 0.261697 0.266478 0.269267 0.272414 0.276697 0.286692 0.288073 0.289467 0.291207 0.301092 0.305365 0.310988 0.314084 0.315251 0.315939 0.326192 0.329943 0.334130 0.335693 0.341651 0.352617 0.354036 0.358401 0.363539 0.370782 0.376712 0.380550 0.387875 0.391029 0.396556 0.397635 0.398146 0.402805 0.407424 0.409796 0.416068 0.420690 0.431660 0.441807 0.447087 0.451296 0.457020 0.462137 0.464352 0.468590 0.476397 0.488001 0.492278 0.503428 0.512294 0.520796 0.530220 0.541826 0.553483 0.570608 0.576214 0.579790 0.593648 0.599180 0.616999 0.621400 0.644897 0.667202 0.683758 0.702933 0.720559 0.728713 0.738375 0.769837 0.787217 0.814106 0.845759 0.846840 0.851441 0.858150 0.863667 0.870364 0.874897 0.889078 0.905367 0.911878 0.928805 0.940466 0.942205 0.950522 0.957542 0.964567 0.979810 0.982813 0.988898 1.000900 1.009496 1.013172 1.017604 1.041374 1.044902 1.059373 1.071107 1.082967 1.085687 1.088892 1.091118 1.104681 1.111410 1.121454 1.124014 1.138529 1.143255 1.154110 1.155610 1.164546 1.175797 1.185263 1.198890 1.207511 1.215610 1.240090 1.246237 1.286000 1.313523 1.341915 1.380495 1.400023 1.418617 1.439425 1.452541 1.515729 1.531733 1.601248 1.685905 1.737373 1.806977 22.288520 22.398041 22.472429 22.482869 22.524066 22.551082 22.566333 22.569742 22.592105 22.597801 22.631655 22.640848 22.653740 22.657377 22.670671 22.672108 22.690730 22.707847 22.783083 31.507933 31.546954 41.522391 41.545608 41.562624 29.116318 29.116229 29.117504 22.044198 22.049473 15.958800 15.955383 15.958901 15.955482 15.958471 15.957477 15.958802 15.958518 15.954718 15.959168 15.957056 15.955976 15.955858 15.954573 15.957698 15.957854 15.958577 15.958736 15.957788 2.407348 2.510082 2.765249 2.073297 1.718129 1.584752 1.413972 1.367290 1.609886 1.419958 1.596780 1.658539 1.642947 1.587328 1.479219 1.431569 1.673968 1.530811 1.554009 1.289555 1.605626 1.320622 1.516108 1.334954 1.523832 1.646228 0.946243 1.109861 1.185675 1.511463 1.227761 1.321114 1.089314 1.082896 1.290009 1.309852 1.147028 1.333280 1.783541 1.435757 1.254321 1.157300 1.299328 1.366045 1.499571 1.179154 1.128636 1.145689 1.434342 1.395586 1.400091 1.571105 1.384432 1.363831 1.069029 1.907814 1.534016 1.511114 1.341227 1.522725 1.307389 1.160044 2.246125 2.465727 1.437017 1.723600 1.696385 1.743220 1.597990 2.174447 2.053363 2.150059 1.119516 1.098019 1.213041 1.061090 1.229536 1.152733 1.156269 1.282902 1.172339 1.354481 1.894452 1.163776 1.241869 1.366807 1.270098 1.368250 1.301475 1.375135 1.280193 1.331947 1.510625 1.445661 1.452111 1.397147 1.423845 1.151423 1.004530 1.424542 1.266800 1.138847 1.974140 1.259515 1.335684 1.393335 1.585170 1.492284 1.585583 1.241395 1.289990 1.646323 1.469532 1.664109 1.507361 1.228928 1.446096 1.417637 1.359748 1.366839 1.205500 1.537815 2.237965 1.529298 1.184253 1.353311 1.281685 1.711584 1.216330 1.239906 1.522740 1.759573 1.491540 1.340440 1.327386 1.558175 1.670141 1.428043 1.829347 1.684481 1.883543 1.649935 1.362059 1.625665 1.779825 1.505589 1.402368 1.619504 2.306466 1.917692 2.335348 1.786875 1.590206 2.021713 1.762296 1.842070 2.338116 2.246807 2.423910 2.231879 2.046857 2.507184 2.149881 1.631226 2.355111 2.042692 2.319396 2.388604 2.359004 2.336891 2.001340 2.734981 1.808482 1.813139 2.214678 1.794381 1.948364 1.978331 1.962366 2.840720 2.311484 2.122565 2.727470 2.115496 1.826196 2.785391 2.648496 2.208887 2.527203 2.414902 2.483121 2.951426 2.796377 2.789768 2.769931 2.892485 2.764868 2.848052 2.766770 2.888234 2.876635 2.936991 2.964722 3.016065 2.975231 2.808756 2.981175 3.011306 2.961119 2.977450 2.993613 3.014884 2.425111 2.937293 2.849543 2.801329 2.778530 2.659159 2.622286 2.740207 2.656925 2.686109 2.599277 2.603936 2.657655 2.614553 2.665273 2.649465 2.687097 2.667412 2.667422 2.961080 2.652339 2.795688 2.667075 2.912461 2.626542 2.861068 2.804738 2.688829 2.910992 2.904797 3.046605 3.106993 3.157497 3.315871 3.474827 3.212712 3.671429 4.981805 5.263401 5.400526 57.408462 57.395359 57.414336 57.410822 57.410170 57.407148 57.405763 57.407136 57.405026 57.397830 57.389309 57.392024 57.385927 57.375072 57.393943 57.388952 57.398775 57.373341 57.382339 80.072631 80.072217 105.848508 105.843450 105.841402 1.070342101595D+03 PT7150.700S 2017-05-11T23:58:52.000+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 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 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13222 0.85947 0.93979 0.86677 0.99790 1.19586 1.28434 0.15663 0.38406 0.45886 1.13214 0.85958 0.92841 0.89477 1.30211 0.99536 1.19657 0.43585 0.15403 0.38911 1.13244 0.85925 0.97012 0.84089 1.28907 1.06212 1.06383 0.41128 0.24151 0.38238 1.15939 0.83084 0.83375 0.75065 0.90156 1.18732 0.93517 0.04229 0.36350 0.04415 1.15903 0.83122 0.81830 0.72825 0.95738 1.02464 1.17028 0.10312 0.21813 0.44637 1.17431 0.81417 0.73520 0.60339 0.87456 0.88063 0.89224 0.07583 0.16189 0.16917 1.17428 0.81416 0.73341 0.61925 0.92179 0.93058 0.80554 0.11342 0.18599 0.07232 1.17425 0.81418 0.72503 0.61688 0.86343 0.92537 0.89253 0.08502 0.16545 0.13011 1.17425 0.81419 0.72613 0.61127 0.85830 0.89480 0.92745 0.05114 0.17710 0.18726 1.17426 0.81423 0.72633 0.59922 0.91566 0.89571 0.86761 0.17209 0.17237 0.07997 1.17426 0.81423 0.72704 0.58557 0.88706 0.89394 0.89557 0.14159 0.13943 0.15835 1.17426 0.81412 0.73246 0.62377 0.80959 0.90018 0.95414 0.03576 0.14397 0.20181 1.17434 0.81411 0.75043 0.59103 0.70010 0.93569 0.98424 0.00551 0.11178 0.21199 1.17439 0.81430 0.79756 0.11536 0.85318 0.85124 0.81039 0.11134 0.09689 0.14245 1.17425 0.81418 0.72807 0.59775 0.90130 0.86454 0.91720 0.15843 0.04989 0.17332 1.17437 0.81413 0.74784 0.60262 0.90918 0.82269 0.87826 0.14507 0.04051 0.15043 1.17430 0.81396 0.76377 0.28975 0.83664 0.93218 0.84542 -0.05789 -0.05839 0.17247 1.17424 0.81430 0.72568 0.58803 0.90456 0.86834 0.90693 0.15424 0.05266 0.16020 1.17427 0.81390 0.76644 0.26764 0.96250 0.78960 0.84664 -0.01519 0.01440 0.18432 1.17422 0.81435 0.72678 0.67158 0.91160 0.88686 0.92559 0.20235 0.15224 0.22552 1.17429 0.81403 0.75161 0.53727 0.96881 0.90129 0.78504 0.08781 0.08310 0.22305 1.17431 0.81406 0.75101 0.51843 0.92661 0.92145 0.80210 0.11418 0.06853 0.24815 1.17436 0.81408 0.75282 0.53503 0.92074 0.92841 0.77927 -0.03407 0.15791 0.23638 1.17436 0.81412 0.75298 0.51416 0.94174 0.90608 0.78303 0.11352 0.01656 0.22651 0.52127 0.30348 0.52168 0.26034 0.52376 0.27166 0.52040 0.28583 0.51564 0.27141 0.51859 0.28796 0.51927 0.28462 0.51529 0.25661 0.52019 0.27157 0.52005 0.28023 0.52084 0.27695 0.52040 0.26945 0.51959 0.27780 0.51801 0.25408 0.52107 0.25682 0.51544 0.24562 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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 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 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13237 0.85935 0.94653 0.89576 0.98190 1.15372 1.28778 0.19829 0.37978 0.47517 1.13229 0.85942 0.93691 0.91368 1.14281 0.97995 1.31646 0.36311 0.20004 0.47636 1.13252 0.85920 0.97289 0.85642 1.27839 1.03705 1.06958 0.42348 0.23793 0.40944 1.15939 0.83092 0.82870 0.74815 0.88846 1.13298 0.99058 0.04914 0.31768 0.13455 1.15905 0.83120 0.81976 0.73137 0.95680 1.01285 1.17602 0.09702 0.19446 0.46839 1.17438 0.81421 0.73448 0.61738 0.87179 0.85029 0.89454 0.09452 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0.76897 0.31119 0.95405 0.75041 0.84515 -0.00455 -0.03307 0.20922 1.17426 0.81437 0.72500 0.68628 0.91037 0.87135 0.91951 0.21154 0.14580 0.22747 1.17434 0.81408 0.75126 0.54606 0.95420 0.90318 0.77009 0.09365 0.08596 0.24001 1.17431 0.81415 0.74694 0.52278 0.90943 0.92805 0.80373 0.10276 0.03645 0.28427 1.17439 0.81415 0.75203 0.53646 0.90542 0.93758 0.76846 -0.04304 0.13735 0.25135 1.17439 0.81415 0.75115 0.53781 0.93469 0.90396 0.77014 0.10979 0.00919 0.25041 0.51138 0.32301 0.51810 0.27200 0.51936 0.27966 0.51179 0.30183 0.51151 0.28240 0.51385 0.29712 0.51424 0.29289 0.51156 0.26829 0.51532 0.28236 0.51472 0.29311 0.51573 0.28592 0.51543 0.27991 0.51189 0.28228 0.51540 0.26463 0.51387 0.25836 0.51266 0.25091 0.51131 0.27856 0.51154 0.27782 0.47937 0.15932 0.51404 0.27933 0.51421 0.27943 0.51361 0.29093 0.51357 0.29152 0.51053 0.27680 0.51102 0.26968 0.51055 0.27666 0.50666 0.19227 0.51679 0.23664 0.51565 0.25831 0.51599 0.26013 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.310651 -0.321032 -0.276909 -0.080549 -0.446919 -0.369860 -0.358581 -0.375159 -0.396847 -0.401230 -0.405261 -0.380097 -0.255969 0.252528 -0.386591 -0.277177 0.266490 -0.341294 0.210313 -0.685949 -0.332831 -0.322872 -0.234159 -0.255682 0.165610 0.209899 0.200986 0.186382 0.206085 0.189029 0.192868 0.220154 0.202321 0.192174 0.198352 0.204664 0.205827 0.219967 0.227769 0.236428 0.210136 0.210633 0.361311 0.206631 0.206361 0.195465 0.194908 0.212677 0.219294 0.212792 0.301064 0.246571 0.226044 0.223884 0.00000 4.65716119e-01 -1.73211003e+00 1.59054076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1837 -4.4026 0.4043 4.5768 -116.0106 -144.9894 -146.9634 -5.6732 0.3485 1.2940 19.9772 -9.0016 -10.9756 -5.6732 0.3485 1.2940 137.5238 27.5610 -39.4632 64.1049 -27.8202 0.1110 1.2495 4.8186 -8.2326 -5.2094 -17666.1129 -4404.9789 -495.3123 383.2376 -49.0778 495.5317 -81.3590 -143.1245 -91.4884 -3674.1924 -3260.7981 -843.5811 9.2741 -22.0705 121.3161 0 -1075.7804995 6.574E-9 3.507E-5 14.8525475,-6.6924823,-8.1600653,-4.2179046,0.259113,0.9620323 C01 [X(C19H30N2O3)] 0.4657161 -1.73211 0.1590541 @ 0.000061179 0.000023399 0.000008147 -0.000013382 0.000048106 0.000010389 0.000050896 -0.000125786 0.000006381 -0.000001773 0.000054482 -0.000069070 0.000014748 0.000035793 -0.000017872 0.000005600 -0.000072211 0.000060340 0.000002459 -0.000042684 0.000037544 0.000008554 0.000005482 -0.000004555 -0.000003339 -0.000011023 0.000012910 0.000022575 0.000005742 -0.000004479 0.000016812 -0.000020699 -0.000021930 -0.000000389 0.000003836 0.000054904 -0.000068217 0.000022441 0.000013411 -0.000086255 0.000106169 -0.000012510 -0.000021466 0.000029642 0.000003827 0.000093557 -0.000034497 -0.000012845 0.000172151 -0.000052756 0.000012019 0.000035376 -0.000011725 0.000003682 -0.000103841 0.000036632 -0.000022244 -0.000012541 0.000025040 -0.000006624 -0.000120365 -0.000135392 0.000002205 -0.000003233 -0.000052506 0.000022435 -0.000012606 0.000068844 0.000004589 0.000008615 -0.000011205 -0.000005001 0.000011306 0.000040056 -0.000025100 0.000002461 0.000003368 -0.000008383 -0.000025108 -0.000008904 0.000005210 0.000012705 0.000028305 -0.000020609 0.000002372 -0.000012481 -0.000003612 0.000003584 0.000011973 0.000004046 -0.000004557 0.000014167 -0.000023591 -0.000010275 -0.000000871 0.000003447 0.000003730 -0.000007623 0.000000359 -0.000018604 0.000006103 -0.000003230 -0.000002441 -0.000002349 -0.000000519 -0.000007130 -0.000002165 0.000015248 -0.000009649 -0.000036110 -0.000014437 -0.000000598 0.000007388 -0.000012353 0.000025216 -0.000007704 -0.000018897 0.000014400 -0.000019116 -0.000006269 0.000003069 0.000006553 -0.000002360 -0.000006729 -0.000022853 0.000014900 -0.000017560 -0.000001502 0.000008109 -0.000026078 -0.000016705 -0.000003367 -0.000039270 0.000014141 0.000009650 -0.000018069 -0.000003958 -0.000004149 -0.000005640 0.000007759 0.000008518 0.000008404 0.000000738 0.000005904 0.000000640 0.000006078 0.000005001 0.000008692 -0.000000885 -0.000003259 0.000037053 0.000047646 -0.000001311 0.000011883 0.000061012 -0.000012634 0.000002310 -0.000007911 0.000003344 -0.000001232 0.000000724 0.000004693 304.21489999999983 AuxInfo=1/0/N:20,18,15,10,11,23,24,8,9,21,22,6,7,12,16,13,17,19,14,5,4,3,2,1/E:(4,5)(8,9)(12,13)/CRV:6.3,7.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:54OOO1NNCCCCCCCCC3CCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;s1s3s5;;s2s15;s5;s15;s2s17;s18;s17;s19;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s5;s16;s16;s18;s18;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000043327 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H30N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:20,18,15,10,11,23,24,8,9,21,22,6,7,12,16,13,17,19,14,5,4,3,2,1/E:(4,5)(8,9)(12,13)/CRV:6.3,7.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:54OOO1NNCCCCCCCCC3CCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;s1s3s5;;s2s15;s5;s15;s2s17;s18;s17;s19;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s5;s16;s16;s18;s18;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5442.inp" -scrdir="/scratch/" chk=000043327-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043327 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000310 0.000065 0.077700 0.023485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.332373e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1952.6029812094 300 696 300 91 91 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 54 54 54 1.00e+00 60 F C19H30N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:20,18,15,10,11,23,24,8,9,21,22,6,7,12,16,13,17,19,14,5,4,3,2,1/E:(4,5)(8,9)(12,13)/CRV:6.3,7.3,10.3,11.3,17.3,18.3,19.3,22.1/rA:54OOO1NNCCCCCCCCC3CCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8;s9s10;s4;s1s12;s1s3s5;;s2s15;s5;s15;s2s17;s18;s17;s19;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s5;s16;s16;s18;s18;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3062519 0.0723744 0.0600133 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= 20910 NPrTT= 104790 LenC2= 15140 LenP2D= 45089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.02D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 278 278 278 278 278 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1075.25938146627 -1075.21616885117 0.043212615093 -1075.59906960054 -0.382900749364 -1075.45310298768 0.145966612855 -1075.71773924751 -0.264636259833 -1075.77857696052 -0.060837713009 -1075.77958310043 -0.001006139902 -1075.77986280110 -0.000279700675 -1075.77988529960 -0.000022498503 -1075.78050638246 -0.000621082855 -1075.78050984571 -0.000003463250 -1075.78050962695 0.000000218763 -1075.78051137643 -0.000001749489 -1075.78051155805 -0.000000181612 -1075.78051156951 -0.000000011465 -1075.78051157066 -0.000000001153 -1075.78051157075 -0.000000000086 -1075.78051157079 -0.000000000041 -1075.78051157 18 1.070342138904e+03 -6.411621497122e+03 2.312895865437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523252 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 4.19D+02 1.34D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.73D+02 3.13D+00. 162 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 5.49D-01 7.04D-02. 162 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.29D-04 1.18D-03. 81 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.94D-08 1.56D-05. 9 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 4.55D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.50D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 740 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.042 12.611 255.300 -3.748 -4.456 152.946 462.568 11.821 437.523 -11.336 -1.739 252.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5831.900S 2017-05-12T00:23:27.000+02:00 -18.79799 -18.79254 -18.74266 -14.03539 -13.98407 -10.04108 -9.96394 -9.96036 -9.95007 -9.94275 -9.91868 -9.91402 -9.91238 -9.90579 -9.90520 -9.90405 -9.90095 -9.89682 -9.89570 -9.89025 -9.88703 -9.88612 -9.88511 -9.88241 -1.00100 -0.97279 -0.92014 -0.86367 -0.83290 -0.76894 -0.73331 -0.72024 -0.69356 -0.68712 -0.68046 -0.66695 -0.64956 -0.61066 -0.59236 -0.59049 -0.57719 -0.54538 -0.53694 -0.53148 -0.51293 -0.50322 -0.49390 -0.48722 -0.47560 -0.45757 -0.44535 -0.43411 -0.42680 -0.41258 -0.40966 -0.40745 -0.40109 -0.39895 -0.39227 -0.39031 -0.38154 -0.37883 -0.37730 -0.36694 -0.35994 -0.35431 -0.35215 -0.34586 -0.33367 -0.33128 -0.32618 -0.32215 -0.31677 -0.30860 -0.30544 -0.30286 -0.30018 -0.29619 -0.29273 -0.28763 -0.28538 -0.27525 -0.27123 -0.26853 -0.26484 -0.26160 -0.24295 -0.22171 -0.20828 -0.17975 -0.15854 -0.03868 -0.02354 0.01388 0.03567 0.05303 0.07520 0.07818 0.08412 0.08706 0.09792 0.10148 0.10708 0.10845 0.11021 0.11638 0.11660 0.12088 0.12322 0.12963 0.13113 0.13706 0.14173 0.14210 0.14292 0.14404 0.14833 0.15698 0.16167 0.16488 0.16709 0.17015 0.17020 0.17470 0.17653 0.18139 0.18252 0.19215 0.19442 0.19851 0.20100 0.20367 0.20587 0.21648 0.22014 0.22822 0.22880 0.23090 0.23748 0.24281 0.24704 0.25066 0.25299 0.25562 0.26170 0.26648 0.26927 0.27242 0.27670 0.28669 0.28808 0.28947 0.29122 0.30110 0.30537 0.31100 0.31409 0.31525 0.31594 0.32620 0.32994 0.33413 0.33570 0.34166 0.35262 0.35404 0.35839 0.36355 0.37079 0.37670 0.38055 0.38788 0.39103 0.39655 0.39765 0.39814 0.40279 0.40742 0.40979 0.41607 0.42069 0.43165 0.44181 0.44709 0.45131 0.45702 0.46214 0.46435 0.46858 0.47640 0.48800 0.49228 0.50345 0.51229 0.52081 0.53023 0.54181 0.55349 0.57060 0.57622 0.57981 0.59365 0.59919 0.61699 0.62139 0.64488 0.66721 0.68376 0.70294 0.72056 0.72871 0.73839 0.76983 0.78721 0.81409 0.84576 0.84683 0.85143 0.85815 0.86366 0.87037 0.87491 0.88909 0.90537 0.91187 0.92880 0.94046 0.94221 0.95053 0.95755 0.96456 0.97980 0.98282 0.98889 1.00089 1.00949 1.01317 1.01762 1.04137 1.04492 1.05937 1.07111 1.08297 1.08568 1.08889 1.09113 1.10468 1.11141 1.12145 1.12402 1.13853 1.14326 1.15411 1.15562 1.16455 1.17579 1.18526 1.19889 1.20751 1.21561 1.24009 1.24624 1.28600 1.31352 1.34192 1.38050 1.40003 1.41861 1.43942 1.45254 1.51573 1.53174 1.60127 1.68591 1.73737 1.80696 22.28852 22.39805 22.47244 22.48287 22.52407 22.55108 22.56634 22.56974 22.59210 22.59781 22.63166 22.64085 22.65374 22.65738 22.67067 22.67211 22.69073 22.70785 22.78308 31.50794 31.54699 41.52239 41.54561 41.56261 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.310654 -0.320977 -0.276944 -0.080489 -0.446870 -0.369645 -0.358632 -0.375359 -0.397044 -0.401200 -0.405177 -0.380108 -0.255993 0.252646 -0.386688 -0.277182 0.266399 -0.341341 0.210105 -0.685893 -0.332837 -0.322739 -0.234130 -0.255673 0.165569 0.209826 0.200993 0.186432 0.206139 0.189050 0.192904 0.220210 0.202318 0.192180 0.198340 0.204662 0.205827 0.219954 0.227776 0.236414 0.210155 0.210656 0.361297 0.206644 0.206369 0.195478 0.194921 0.212661 0.219288 0.212783 0.301088 0.246571 0.226036 0.223889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.310654 -0.320977 -0.276944 -0.080489 -0.085573 0.005749 0.028792 0.019829 0.016069 -0.006702 -0.002176 0.045672 0.208198 0.252646 0.034123 0.135830 0.266399 0.049058 0.210105 -0.041161 -0.031749 -0.076167 -0.008093 -0.031784 0.00000 -5.96780222e-01 1.68215759e+00 2.36044125e-01 3.13042344e+02 1.26108982e+01 2.55299650e+02 -3.74807973e+00 -4.45558979e+00 1.52945930e+02 -0.0012 -0.0008 -0.0003 1.9770 4.2204 4.7428 21.1342 23.0932 28.2094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0838 22.9544 26.6674 36.1408 45.6686 58.5868 63.4039 76.2910 84.1072 92.1682 108.0081 125.4713 138.6196 139.8618 155.3182 161.5433 186.9695 208.6244 216.6042 231.8264 241.1201 291.5190 301.7430 304.6961 310.6630 325.1093 345.2603 387.9091 401.3240 407.3401 439.3005 455.0434 508.9102 513.1792 552.2722 558.0350 588.2419 602.2756 687.4966 690.3945 721.8512 724.3215 743.3572 746.1183 747.0973 754.4912 781.7040 788.4676 814.5932 816.0723 834.7029 854.2226 854.3879 893.2090 904.4823 916.3483 932.7487 937.1091 942.6790 960.1397 976.0261 979.2573 983.3979 1002.8328 1021.9742 1039.9176 1041.9811 1044.5088 1082.4661 1084.0881 1086.0187 1108.4292 1109.5714 1110.9905 1124.0006 1147.9298 1152.3004 1159.8885 1167.7610 1174.4066 1188.0055 1195.9885 1207.7832 1212.6326 1214.5529 1231.0792 1256.0555 1262.7629 1274.3556 1276.1254 1281.0530 1287.3022 1290.0356 1307.4177 1309.0335 1319.6758 1336.8257 1345.4075 1346.9434 1348.2316 1360.8634 1364.0718 1373.1961 1378.9550 1392.7716 1397.1250 1401.4937 1442.1001 1451.9661 1463.3411 1465.0169 1467.1860 1471.3201 1471.5354 1473.3553 1475.8505 1477.3947 1477.9455 1485.4034 1486.6852 1488.3584 1493.9614 1523.1119 1604.3872 1611.8328 1658.2501 2818.7118 2855.6402 2901.9408 2950.6508 2959.8541 2968.3527 2969.6191 2976.8326 2978.5252 2987.0207 2992.4504 3006.8161 3007.8666 3012.6812 3013.6081 3015.2934 3026.2412 3033.9258 3039.3127 3043.1466 3052.2623 3058.0166 3075.0111 3077.7927 3088.2145 3135.1526 3153.0447 3169.0875 3188.2405 3518.6570 4.1977 4.3668 3.2427 4.5079 3.8365 2.1792 3.5197 4.5823 4.0017 2.6030 2.8619 3.1222 1.9821 2.2791 3.1764 4.2277 3.0727 5.4758 3.5700 1.1508 4.5356 1.8430 3.0867 4.3647 5.1401 2.7304 4.7402 2.8625 2.8362 2.6063 3.7190 3.2989 2.0655 4.1429 2.2919 3.8772 6.6266 6.0876 5.1593 3.8383 4.2615 2.6924 1.2144 1.3282 1.3100 1.2692 5.9245 1.2277 1.1425 2.9835 5.2475 2.1435 1.4089 1.4472 1.8079 7.2700 1.3323 2.2126 1.1613 2.1995 6.9163 1.2925 2.0587 6.3775 1.9712 2.0338 3.4913 2.0642 2.3519 2.2040 2.1169 2.1005 2.2060 2.6818 2.6044 1.4613 1.6894 1.8181 2.7196 1.0610 1.2460 2.7640 1.4242 1.3650 1.3595 1.3152 1.9573 1.1678 1.2955 1.1312 1.1819 1.0738 1.2780 1.6451 1.2475 1.3703 1.3456 1.4073 1.3549 1.4724 1.4051 1.4053 1.4093 1.5146 1.2896 1.8797 2.4518 2.4874 1.0885 1.0803 1.1017 1.5451 1.0841 1.0875 1.0995 1.1422 1.1009 1.0603 1.1009 1.1121 1.0879 1.1308 2.7328 5.7973 6.5493 9.3987 1.0708 1.0713 1.0699 1.0553 1.0603 1.0590 1.0626 1.0363 1.0639 1.0645 1.0591 1.1043 1.0933 1.1026 1.0912 1.0585 1.0945 1.0917 1.1009 1.0898 1.1007 1.1047 1.1013 1.0995 1.1083 1.0856 1.0914 1.0970 1.0957 1.0758 0.0011 0.0014 0.0014 0.0035 0.0047 0.0044 0.0083 0.0157 0.0167 0.0130 0.0197 0.0290 0.0224 0.0263 0.0451 0.0650 0.0633 0.1404 0.0987 0.0364 0.1554 0.0923 0.1656 0.2387 0.2923 0.1700 0.3329 0.2538 0.2691 0.2548 0.4229 0.4025 0.3152 0.6428 0.4119 0.7114 1.3510 1.3010 1.4368 1.0779 1.3083 0.8323 0.3954 0.4356 0.4308 0.4257 2.1330 0.4497 0.4467 1.1707 2.1541 0.9215 0.6060 0.6803 0.8714 3.5967 0.6829 1.1448 0.6081 1.1947 3.8819 0.7303 1.1730 3.7788 1.2130 1.2959 2.2334 1.3269 1.6236 1.5262 1.4710 1.5205 1.6002 1.9503 1.9386 1.1346 1.3216 1.4411 2.1851 0.8622 1.0361 2.3294 1.2241 1.1826 1.1816 1.1744 1.8194 1.0971 1.2395 1.0853 1.1428 1.0484 1.2531 1.6568 1.2595 1.4060 1.4169 1.5008 1.4483 1.5769 1.5332 1.5407 1.5658 1.6969 1.4739 2.1618 2.8373 3.0479 1.3521 1.3630 1.3931 1.9596 1.3827 1.3875 1.4063 1.4658 1.4158 1.3646 1.4312 1.4482 1.4199 1.4870 3.7353 8.7922 10.0250 15.2272 5.0124 5.1473 5.3084 5.4132 5.4729 5.4978 5.5211 5.4108 5.5608 5.5961 5.5879 5.8823 5.8279 5.8962 5.8387 5.6702 5.9056 5.9208 5.9915 5.9463 6.0418 6.0865 6.1357 6.1366 6.2278 6.2871 6.3929 6.4914 6.5619 7.8477 0.1244 0.3309 0.1747 0.1395 0.0097 0.9864 1.1080 0.8870 0.2425 0.5173 2.3403 0.1137 0.8414 1.3600 2.3459 0.7446 1.4311 3.3752 2.1041 0.2089 4.8530 1.4765 11.2922 4.8368 2.2975 7.8049 1.0861 3.5118 5.8341 3.2070 12.2204 7.8611 0.3713 1.7963 0.8940 0.9134 6.8128 1.5438 0.3343 19.4063 4.0465 5.8018 8.6244 24.9676 7.7461 171.5117 7.5287 3.1919 1.6381 4.6044 9.0711 1.7298 0.5972 1.8172 19.8038 6.4042 7.5551 18.9103 0.0661 15.5178 97.7314 2.4865 3.3463 325.3483 11.6471 48.3868 21.5975 21.6219 63.7884 6.7528 4.3916 53.8547 27.0735 34.7132 11.5698 1.7753 45.9323 4.4857 397.6643 3.0832 5.3917 146.1796 2.8995 8.5381 0.0012 9.7272 114.5372 0.8683 11.7654 1.6650 1.2651 0.1834 11.9141 36.5953 6.5149 11.2687 0.8183 0.8665 1.5232 1.9672 0.9465 0.9299 1.7323 42.6818 23.4817 13.0264 4.8715 174.3939 9.0678 1.4930 9.3620 86.0850 3.0324 9.5357 12.7770 34.3925 12.4263 13.3930 9.4097 16.6895 9.0062 32.4510 580.7508 28.7761 130.3473 230.3291 97.4359 85.6563 85.7915 32.9341 21.3047 35.5307 44.5663 31.5778 28.0451 53.0702 40.1428 24.2452 43.6369 0.7184 28.4034 35.2924 84.7473 20.4819 42.2910 24.1865 75.6308 23.3909 96.5949 50.3970 37.9187 1.3505 27.6395 17.1821 6.4941 81.6939 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.06 -0.13 -0.01 0.01 0.01 0.02 0.06 -0.10 0.01 0.01 -0.03 0.01 0.04 -0.07 0.09 -0.06 -0.06 -0.07 0.06 0.02 0.09 -0.15 0.02 -0.10 0.01 0.13 0.04 -0.10 0.05 -0.06 -0.05 0.15 0.02 0.05 -0.12 0.01 0.06 -0.12 0.01 0.05 -0.10 -0.06 0.00 0.03 -0.02 -0.02 0.05 0.02 0.02 -0.02 -0.08 -0.03 0.05 0.01 0.00 0.03 -0.11 -0.02 0.02 0.05 0.02 0.00 0.03 -0.02 0.09 0.06 0.00 0.05 0.05 -0.02 0.10 0.11 -0.03 -0.11 0.14 -0.09 -0.09 -0.11 0.12 0.01 -0.07 0.09 -0.02 0.06 -0.19 0.09 0.15 -0.21 -0.02 -0.16 0.06 0.17 -0.08 -0.04 0.16 0.06 -0.18 0.07 0.06 -0.04 -0.02 -0.11 0.01 0.15 -0.07 -0.11 0.24 -0.02 0.08 -0.15 0.08 0.03 -0.15 0.00 0.06 -0.12 0.01 0.05 -0.12 -0.04 0.02 0.00 -0.09 0.00 0.01 0.00 0.04 -0.07 0.02 -0.02 0.07 -0.05 -0.03 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