Gaussian 09 GINC-KIMIK2072 CBGUSER 000055901 EM64L-G09RevD.01 24-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:23,22,12,24,21,20,11,8,7,9,19,10,18,17,6,14,16,15,13,5,4,3,1,2/CRV:11.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1/rA:54O1OONNCCCCCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s5s6;s4;s11;s1s5;s13;s2s14;s3s14;s15;s16;s17s18;s17;s18;s20;s21;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22019.inp" -scrdir="/scratch/" chk=000055901.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000055901 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 15 24 16 51 6 9 11 10 13 36 7 10 25 8 26 27 9 28 29 30 31 32 33 12 34 35 37 38 39 14 15 16 17 18 19 20 19 21 40 22 41 42 23 43 44 45 46 47 48 49 50 52 53 54 1.2282 1.3646 1.4252 1.3646 0.9705 1.4696 1.4649 1.4579 1.4327 1.3925 1.0162 1.5303 1.5234 1.0998 1.5248 1.0968 1.0957 1.5196 1.0947 1.0965 1.0945 1.0977 1.0951 1.0961 1.5148 1.0957 1.0974 1.0945 1.0955 1.0954 1.4857 1.3816 1.3816 1.3948 1.3948 1.3949 1.4935 1.3948 1.4934 1.0876 1.5257 1.0949 1.0977 1.5258 1.0975 1.0967 1.0952 1.0946 1.0953 1.0953 1.0946 1.0952 1.0936 1.0952 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 6 6 9 10 10 13 4 4 4 7 7 10 6 6 6 8 8 26 7 7 7 9 9 28 4 4 4 8 8 30 5 5 5 6 6 32 4 4 4 12 12 34 11 11 11 37 37 38 1 1 5 13 13 15 2 2 14 3 3 14 15 15 19 16 16 19 17 17 18 17 17 17 22 22 41 18 18 18 23 23 43 20 20 20 45 45 46 21 21 21 48 48 49 2 2 2 52 52 53 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 51 9 11 11 13 36 36 7 10 25 10 25 25 8 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 6 32 33 32 33 33 12 34 35 34 35 35 37 38 39 38 39 39 5 14 14 15 16 16 14 17 17 14 18 18 19 20 20 19 21 21 18 40 40 22 41 42 41 42 42 23 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 52 53 54 53 54 54 116.9447 110.7642 104.9104 113.3326 111.4787 122.8488 118.1596 118.9913 102.7325 113.3859 110.4329 111.7836 108.2684 109.9489 105.3241 112.4026 111.1701 109.2501 111.0589 107.6576 105.1641 111.7882 109.695 111.613 110.7405 107.8529 103.2913 112.8836 111.8628 110.3036 109.6273 108.759 111.1653 108.6111 107.1882 111.0225 111.1455 107.546 111.4923 109.6245 111.6814 107.3972 109.485 106.9675 112.3204 109.7896 111.4842 106.9984 108.5554 107.4781 124.4644 119.2419 116.284 119.0376 119.037 121.9254 121.1731 119.7929 119.034 121.1554 119.8041 119.0405 120.0013 120.8203 119.1781 119.999 120.8097 119.1913 119.9998 120.0081 119.9914 112.2856 111.5712 109.5244 109.4615 108.8747 104.8272 112.2889 109.7475 110.7054 109.0697 109.6511 105.1195 111.2088 110.1837 111.2525 108.0846 107.9208 108.0676 111.2287 110.184 111.239 108.0793 107.8923 108.0945 108.2339 112.2127 109.6353 108.6442 108.4483 109.5804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 15 15 15 51 51 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 13 13 13 36 36 36 10 10 36 36 4 4 4 10 10 10 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 1 1 5 5 13 13 16 16 13 13 15 15 2 2 14 14 3 3 14 14 15 15 20 20 15 15 15 19 19 19 16 16 21 21 16 16 16 19 19 19 17 17 17 41 41 41 42 42 42 18 18 18 43 43 43 44 44 44 2 2 2 2 2 3 3 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 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 24 24 24 16 16 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 17 52 53 54 14 18 7 10 25 7 10 25 8 30 31 8 30 31 12 34 35 12 34 35 6 32 33 6 32 33 1 14 1 14 8 26 27 8 26 27 8 26 27 5 32 33 5 32 33 5 32 33 9 28 29 9 28 29 9 28 29 4 30 31 4 30 31 4 30 31 37 38 39 37 38 39 37 38 39 15 16 15 16 2 17 2 17 3 18 3 18 19 20 19 20 19 21 19 21 18 40 18 40 22 41 42 22 41 42 17 40 17 40 23 43 44 23 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -90.0056 89.9804 -152.115 -32.2406 89.7672 -0.4564 179.4903 41.7114 162.5233 -73.5741 163.5491 -75.6389 48.2637 -42.2214 -161.346 75.5975 -165.2618 75.6136 -47.443 -179.6908 61.5222 -56.8486 -61.6004 179.6126 61.2418 -89.9961 32.4355 148.3572 90.191 -147.3774 -31.4557 0.0037 -178.8515 179.8151 0.9599 -24.5997 94.2628 -144.9749 -146.5053 -27.6428 93.1195 92.24 -148.8975 -28.1352 -175.7281 63.2458 -56.4193 -60.1709 178.803 59.1379 60.1057 -60.9204 179.4146 -0.3786 -121.6651 118.7468 -121.3264 117.387 -2.201 120.0697 -1.2168 -120.8049 25.3678 146.2606 -94.0045 146.7688 -92.3383 27.3966 -93.0565 27.8364 147.5712 69.4334 -171.6471 -52.6578 -170.4586 -51.5391 67.4502 -54.6567 64.2628 -176.7479 91.0775 -88.913 -90.0042 90.0053 -0.0018 -179.9879 179.9884 0.0023 -0.055 179.9979 179.9548 0.0077 -179.9925 0.1796 -0.0062 -179.8341 -179.9617 -0.0075 -0.0138 179.9403 0.0 -179.6878 179.8307 0.1428 89.8224 -33.4907 -149.0952 -90.0068 146.68 31.0756 0.0101 179.698 -179.9448 -0.2569 -89.9523 148.5601 32.9684 90.0023 -31.4854 -147.0771 -60.99 179.1813 59.3457 63.4981 -56.3306 -176.1662 177.555 57.7264 -62.1092 -59.7457 -179.5808 60.5583 62.1289 -57.7062 -177.5671 176.7419 56.9068 -62.9541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 324 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= 17501 LenP2D= 53063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.42D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00158 0.00306 0.00423 0.00425 0.00476 0.00572 0.00745 0.00855 0.00879 0.00987 0.01118 0.01528 0.01649 0.01709 0.01860 0.01933 0.02053 0.02161 0.02169 0.02249 0.02329 0.02359 0.02629 0.02706 0.03316 0.03632 0.04249 0.04268 0.04282 0.04375 0.04437 0.04812 0.04950 0.05310 0.05471 0.05555 0.05581 0.05583 0.05608 0.05631 0.05651 0.05661 0.05682 0.05767 0.05818 0.06126 0.06283 0.06348 0.06727 0.06837 0.07214 0.07985 0.08196 0.09320 0.09386 0.09490 0.09511 0.09682 0.10211 0.10449 0.10684 0.12820 0.12842 0.12931 0.13236 0.13642 0.15478 0.15777 0.15965 0.15993 0.16000 0.16001 0.16003 0.16005 0.16017 0.16020 0.16033 0.16041 0.16078 0.16173 0.16536 0.18283 0.20771 0.20942 0.21317 0.21790 0.21920 0.22031 0.22488 0.22622 0.23948 0.24738 0.24986 0.25109 0.25154 0.25303 0.26827 0.27385 0.28526 0.29567 0.29820 0.29920 0.29980 0.30866 0.31076 0.32929 0.33169 0.33549 0.33735 0.33884 0.33948 0.33953 0.33988 0.34060 0.34062 0.34117 0.34131 0.34165 0.34187 0.34194 0.34202 0.34205 0.34215 0.34221 0.34237 0.34270 0.34274 0.34288 0.34295 0.34304 0.34350 0.34365 0.34397 0.34428 0.34564 0.34892 0.35026 0.35193 0.37225 0.37703 0.39272 0.41212 0.43161 0.44653 0.45350 0.46062 0.46460 0.46820 0.49017 0.49892 0.50527 0.53611 0.60368 0.87556 1.05855 RFO step: Lambda=-2.33293413D-07. 1 2 3 0.00224832 0.00000262 0.00000000 0.00000180 0.00000048 0.00000048 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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1.88782 1.89604 2.09691 2.09658 2.08866 2.17841 2.04625 2.05754 2.08044 2.06460 2.13794 2.11916 2.05445 2.10958 2.04483 2.13217 2.10472 2.06057 2.08963 2.13274 2.15481 2.06289 2.06546 1.95509 1.93917 1.90464 1.88886 1.90854 1.86518 1.96314 1.91008 1.90621 1.91277 1.88969 1.88004 1.92518 1.93513 1.93633 1.89055 1.88645 1.88869 1.93908 1.93080 1.92224 1.88893 1.89304 1.88841 1.84886 1.92977 1.92840 1.92052 1.92517 1.91055 -1.63236 1.53047 -3.03882 -0.95857 1.15930 0.02554 -3.11582 0.20488 2.34504 -1.88252 2.52231 -1.62071 0.43491 -0.56731 -2.67756 1.50046 -2.87152 1.30141 -0.80375 2.87355 0.76777 -1.26183 -1.15350 3.02390 0.99430 -1.44006 0.66119 2.71606 1.71590 -2.46603 -0.41117 -0.01490 -3.10780 3.11313 0.02023 0.23777 2.37487 -1.82027 -1.84135 0.29575 2.38379 2.33424 -1.81185 0.27619 2.96635 0.86307 -1.19523 -1.27263 2.90727 0.84897 0.86643 -1.23686 2.98803 -0.56963 -2.68909 1.47037 -2.70128 1.46245 -0.66129 1.49190 -0.62755 -2.75129 0.69234 2.78385 -1.39790 2.81483 -1.37685 0.72459 -1.36109 0.73041 2.83185 1.10968 -3.08345 -0.98920 -3.08260 -0.99254 1.10172 -1.05443 1.03562 3.12988 3.03493 -0.15526 -0.15535 2.93765 -0.07983 3.03959 3.11064 -0.05312 0.07648 -3.06534 -3.11024 0.03111 -3.12505 0.07434 0.03852 -3.04528 -3.13858 -0.02031 0.00324 3.12151 -0.00137 3.13389 3.08339 -0.06454 1.41855 -0.69640 -2.74865 -1.66330 2.50493 0.45269 -0.01887 3.12906 -3.13653 0.01140 -1.33850 2.81422 0.76001 1.77877 -0.35169 -2.40590 -1.06844 3.12057 1.02138 1.07528 -1.01890 -3.11808 3.10101 1.00683 -1.09236 -1.04499 3.13976 1.05293 1.08395 -1.01449 -3.10131 3.13017 1.03173 -1.05510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000019 0.009931 0.002248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.057155e-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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 15 24 16 51 6 9 11 10 13 36 7 10 25 8 26 27 9 28 29 30 31 32 33 12 34 35 37 38 39 14 15 16 17 18 19 20 19 21 40 22 41 42 23 43 44 45 46 47 48 49 50 52 53 54 1.3049 1.4402 1.4836 1.3783 1.0483 1.4954 1.4836 1.4784 1.472 1.3667 1.0303 1.5585 1.555 1.1127 1.5527 1.1056 1.1057 1.5419 1.1036 1.1052 1.1046 1.1208 1.1038 1.1043 1.5398 1.1061 1.1216 1.1053 1.1054 1.1044 1.4931 1.4302 1.4406 1.4093 1.4277 1.4229 1.522 1.4059 1.5175 1.098 1.5526 1.1051 1.1067 1.5528 1.1066 1.1056 1.104 1.1058 1.1049 1.1054 1.1056 1.1032 1.1013 1.1046 1.1071 -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 = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 6 6 9 10 10 13 4 4 4 7 7 10 6 6 6 8 8 26 7 7 7 9 9 28 4 4 4 8 8 30 5 5 5 6 6 32 4 4 4 12 12 34 11 11 11 37 37 38 1 1 5 13 13 15 2 2 14 3 3 14 15 15 19 16 16 19 17 17 18 17 17 17 22 22 41 18 18 18 23 23 43 20 20 20 45 45 46 21 21 21 48 48 49 2 2 2 52 52 53 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 51 9 11 11 13 36 36 7 10 25 10 25 25 8 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 6 32 33 32 33 33 12 34 35 34 35 35 37 38 39 38 39 39 5 14 14 15 16 16 14 17 17 14 18 18 19 20 20 19 21 21 18 40 40 22 41 42 41 42 42 23 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 52 53 54 53 54 54 113.0273 106.1984 109.1038 114.9506 116.3685 121.8809 122.0597 116.055 105.2463 108.7349 111.2174 114.0793 110.4286 107.1778 104.5377 112.2137 110.1162 112.7041 109.8257 107.4468 102.3525 112.9422 110.777 112.6905 109.7069 108.2909 103.0327 111.117 112.0725 112.6851 110.2237 107.7481 113.3181 108.5629 108.803 108.3266 109.3542 108.3629 112.6497 107.8033 111.0511 109.2821 109.3599 106.4833 111.6916 110.3694 110.2059 107.6739 108.1623 108.6376 120.1431 120.1297 119.6673 124.8147 117.2444 117.8835 119.2056 118.283 122.4998 121.4272 117.7036 120.8693 117.1604 122.1593 120.5977 118.0654 119.729 122.1916 123.4603 118.2 118.3387 112.0198 111.1026 109.1282 108.2268 109.3521 106.866 112.4819 109.437 109.2176 109.5941 108.2725 107.7164 110.3049 110.8752 110.941 108.3221 108.0857 108.2142 111.1011 110.6266 110.1359 108.2269 108.4614 108.2013 105.9338 110.5661 110.493 110.0367 110.3025 109.4646 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 15 15 15 51 51 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 13 13 13 36 36 36 10 10 36 36 4 4 4 10 10 10 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 1 1 5 5 13 13 16 16 13 13 15 15 2 2 14 14 3 3 14 14 15 15 20 20 15 15 15 19 19 19 16 16 21 21 16 16 16 19 19 19 17 17 17 41 41 41 42 42 42 18 18 18 43 43 43 44 44 2 2 2 2 2 3 3 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 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 15 15 24 24 24 16 16 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 14 17 52 53 54 14 18 7 10 25 7 10 25 8 30 31 8 30 31 12 34 35 12 34 35 6 32 33 6 32 33 1 14 1 14 8 26 27 8 26 27 8 26 27 5 32 33 5 32 33 5 32 33 9 28 29 9 28 29 9 28 29 4 30 31 4 30 31 4 30 31 37 38 39 37 38 39 37 38 39 15 16 15 16 2 17 2 17 3 18 3 18 19 20 19 20 19 21 19 21 18 40 18 40 22 41 42 22 41 42 17 40 17 40 23 43 44 23 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 -93.543 87.6626 -174.0854 -54.8969 66.4476 1.4897 -178.4829 11.6129 134.2276 -107.9839 144.4219 -92.9635 24.8251 -32.4045 -153.3187 86.0689 -164.4684 74.6173 -45.995 164.5908 43.9395 -72.3506 -66.0985 173.2502 56.9601 -82.4274 37.9665 155.7027 98.3591 -141.247 -23.5109 -0.8873 -178.0766 178.3708 1.1815 13.7254 136.1782 -104.187 -105.3816 17.0712 136.706 133.8448 -103.7024 15.9324 170.0416 49.5137 -68.3969 -72.8474 166.6247 48.714 49.7207 -70.8072 171.2822 -32.6824 -154.1161 84.2089 -154.8144 83.7519 -37.9231 85.4284 -36.0053 -157.6803 39.6352 159.4739 -80.1223 161.2416 -78.9197 41.4841 -78.0215 41.8172 162.221 63.5427 -176.707 -56.7133 -176.6573 -56.9071 63.0866 -60.4553 59.295 179.2887 173.8546 -8.9651 -8.9557 168.2245 -4.5933 174.1478 178.2429 -3.016 4.4156 -175.6126 -178.2033 1.7685 -179.0648 4.2243 2.183 -174.528 -179.8431 -1.1762 0.1841 178.851 -0.0709 179.5532 176.6943 -3.6815 81.2857 -39.8938 -157.4756 -95.3144 143.5061 25.9243 -1.0762 179.3002 -179.7083 0.6681 -76.7233 161.2096 43.5157 101.8867 -20.1804 -137.8743 -61.2279 178.7824 58.5087 61.5963 -58.3934 -178.667 177.6626 57.6729 -62.6008 -59.8621 179.9077 60.3374 62.1159 -58.1143 -177.6846 179.3546 59.1244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:23,22,12,24,21,20,11,8,7,9,19,10,18,17,6,14,16,15,13,5,4,3,1,2/CRV:11.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1/rA:54O1OONNCCCCCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s5s6;s4;s11;s1s5;s13;s2s14;s3s14;s15;s16;s17s18;s17;s18;s20;s21;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3985847 0.1170325 0.1023442 -10.00495 -9.95848 -9.94984 -9.93441 -9.92822 -9.91784 -9.90768 -9.90605 -9.90256 -9.89799 -9.89506 -9.89354 -9.88719 -9.88448 -9.88435 -9.88254 -9.87509 -9.87432 -9.87254 -0.99218 -0.97945 -0.97178 -0.86831 -0.85303 -0.79150 -0.72705 -0.72386 -0.71991 -0.68964 -0.66656 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-0.11575 0.07811 0.00793 -0.06162 -0.02264 0.05540 0.04277 0.21675 -0.12412 -0.08801 -0.04783 0.11460 -0.09954 -0.23328 -0.13982 -0.18651 -0.01593 -0.05139 0.14274 -0.03065 0.12407 -0.08964 0.17082 0.23414 0.05598 -0.37298 0.05285 -0.01941 0.11500 0.40000 -0.73344 0.23668 -0.76432 0.65063 -0.34444 0.46050 0.39312 0.43241 0.06554 -0.04987 -0.25459 0.48466 0.10125 0.10738 0.08452 0.35562 -0.02563 -0.20920 0.26403 -0.07936 0.10013 0.43708 0.12038 -0.21336 -0.71867 -0.01252 0.20039 0.12517 0.44076 0.11822 1.20562 -0.78706 0.02712 0.97106 1.18984 0.50094 -0.27308 0.39479 0.21299 -0.01043 0.04498 0.22136 -0.24826 -0.61617 0.29563 -0.80825 0.56849 0.38315 -0.07197 -0.05985 0.19323 0.25766 -0.19071 -0.02211 -0.08983 -0.01935 -0.08699 -0.07131 0.46695 0.07487 0.01225 -0.02704 -0.18492 0.01972 -0.00534 0.01186 -0.01407 -0.00699 -0.02008 0.00164 -0.00839 0.00153 0.00112 -0.00367 0.02648 0.00429 0.01258 -0.01314 -0.01588 -0.00808 0.00765 0.00365 0.03502 0.02102 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 -0.8142 -1.7504 -1.3567 2.3596 -136.6892 -143.3266 -147.4576 -2.2586 -0.9362 -6.3096 5.8019 -0.8355 -4.9664 -2.2586 -0.9362 -6.3096 47.9575 1.0978 1.3037 -1.7219 -20.7594 16.9129 3.3891 -11.1293 16.4137 -8.7230 -10780.0830 -2676.9379 -1069.3129 75.8655 -11.6243 -34.0053 -17.3483 97.8530 -28.7260 -2282.0267 -2063.7038 -619.7151 34.3645 27.9566 0.0252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:23,22,12,24,21,20,11,8,7,9,19,10,18,17,6,14,16,15,13,5,4,3,1,2/CRV:11.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1/rA:54O1OONNCCCCCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s5s6;s4;s11;s1s5;s13;s2s14;s3s14;s15;s16;s17s18;s17;s18;s20;s21;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852790 0.1156206 0.0935136 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= 285 285 287 287 288 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 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 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= 17307 LenP2D= 52230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.54D-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= 287 287 287 287 287 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1075.18981036696 -1075.23489572041 -0.045085353454 -1075.56154519612 -0.326649475706 -1073.91677163592 1.644773560198 -1075.56128329278 -1.644511656863 -1075.74107687662 -0.179793583836 -1075.74575985162 -0.004682975008 -1075.74650122350 -0.000741371872 -1075.74664181523 -0.000140591732 -1075.74664781602 -0.000006000793 -1075.74653944741 0.000108368611 -1075.74654867583 -0.000009228416 -1075.74654393144 0.000004744381 -1075.74654966398 -0.000005732539 -1075.74654987493 -0.000000210951 -1075.74654988021 -0.000000005277 -1075.74654988047 -0.000000000261 -1075.74654988046 0.000000000016 -1075.74654988053 -0.000000000071 -1075.74654988 19 1.072292897671e+03 -6.864399957466e+03 2.538124635915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 402653184 MDV= 402467867 LenX= 402467867 LenY= 402377426 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. -3.20349622e-01 -6.88663866e-01 -5.33764896e-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 -0.032406559 0.016448323 0.055596904 -0.021034828 -0.019386755 -0.022943045 0.012090479 0.028655851 -0.005523585 -0.003969005 0.007738495 0.002273897 0.027886859 0.001816157 0.008785483 -0.000286681 0.000173681 -0.013475838 0.013568728 -0.008560559 -0.003457757 -0.005002411 -0.012178550 -0.011657059 -0.005685624 -0.003566248 -0.012901603 -0.012451789 0.008831321 0.002878100 -0.003166944 0.014735025 -0.003168937 -0.009802275 0.003969979 0.004867947 0.009211521 -0.012869914 -0.046827156 -0.025669402 0.000168804 -0.010653184 0.024584642 0.006981907 -0.001296312 0.011147717 -0.014201365 -0.002020959 0.012334845 -0.017693639 0.003340280 0.020349112 0.012255237 0.000033947 -0.008366896 0.002804571 -0.000464277 0.005099865 -0.007907957 0.006123032 0.006309775 0.007921651 0.006175401 -0.001090062 -0.005170292 -0.004640471 0.001345420 0.003616549 -0.005616855 -0.008625188 -0.006438898 0.019447722 0.005147599 -0.002406730 0.012046075 0.003830992 0.005295970 -0.002822236 0.006083202 -0.001283956 0.000752315 -0.001632493 -0.006314776 -0.000536652 -0.003266519 -0.000548591 -0.003758740 -0.006064781 0.003209727 0.002096011 -0.001979631 -0.006236651 0.013006674 -0.000790187 0.003879848 0.006038217 -0.007850169 0.001168508 -0.004924356 0.005833720 0.004799606 0.000625358 0.003557064 -0.008839588 0.011608526 0.004288761 -0.004182381 -0.001487318 -0.003710941 -0.005073481 -0.000819690 -0.002801423 0.003585163 0.005565875 0.000091289 0.002034412 -0.005669860 0.005385545 -0.000637374 0.000209974 -0.006066117 -0.003501983 0.002278845 0.006824150 0.000635974 0.001080099 0.005535724 -0.003716385 0.001392559 -0.003635877 0.005351025 0.000948720 -0.005776622 0.000247016 -0.001814159 0.002002730 -0.007448626 -0.001406853 0.003718172 0.003274539 -0.004222025 0.001694618 -0.005480591 -0.003437461 0.004895372 0.005244264 -0.002742492 -0.005181698 0.002294810 -0.002226270 -0.016959289 0.005600114 0.004205759 -0.001782744 -0.006438553 -0.001746636 0.006485690 0.001566670 0.004382213 -0.004247435 0.005778650 0.006501855 0.055596904 0.010448751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.80375309127 -1075.80384164466 -0.000088553387 -1075.80383731141 0.000004333249 -1075.80387553499 -0.000038223580 -1075.80388259354 -0.000007058543 -1075.80388123595 0.000001357587 -1075.80388320631 -0.000001970367 -1075.80388331642 -0.000000110104 -1075.80388331784 -0.000000001423 -1075.80388331802 -0.000000000175 -1075.80388331802 -0.000000000004 -1075.80388331808 -0.000000000064 -1075.80388332 12 1.070385950996e+03 -6.793450913397e+03 2.503879474678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 402653184 MDV= 402467867 LenX= 402467867 LenY= 402377426 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 -18.797466 -18.757882 -18.745284 -14.023654 -13.979993 -10.010257 -9.966084 -9.964893 -9.958541 -9.925727 -9.924027 -9.922720 -9.914546 -9.911763 -9.911560 -9.906823 -9.906186 -9.902345 -9.898740 -9.896995 -9.888117 -9.882767 -9.877152 -9.870737 -0.968611 -0.961890 -0.933251 -0.849201 -0.836509 -0.780561 -0.718249 -0.716625 -0.712166 -0.682286 -0.661399 -0.657748 -0.648988 -0.626348 -0.616699 -0.574038 -0.564190 -0.556112 -0.550558 -0.539655 -0.516605 -0.503484 -0.496466 -0.482248 -0.468569 -0.459918 -0.439022 -0.431667 -0.426378 -0.420909 -0.416234 -0.405041 -0.399808 -0.394411 -0.384178 -0.382033 -0.374871 -0.372219 -0.368623 -0.364205 -0.359513 -0.355613 -0.346828 -0.342759 -0.339046 -0.335408 -0.330823 -0.321405 -0.311608 -0.308246 -0.307606 -0.306491 -0.303075 -0.299747 -0.297312 -0.289323 -0.286647 -0.283805 -0.282046 -0.279548 -0.268113 -0.240584 -0.226616 -0.219414 -0.213811 -0.183098 -0.155526 -0.071430 -0.025839 0.010620 0.024318 0.061267 0.072113 0.086524 0.088587 0.090661 0.095449 0.099356 0.104234 0.106627 0.108983 0.113593 0.117263 0.123678 0.127069 0.129860 0.132075 0.133119 0.136844 0.145421 0.147153 0.151447 0.157434 0.159131 0.160826 0.166307 0.167501 0.170106 0.173335 0.177185 0.178230 0.180868 0.186235 0.188885 0.191832 0.196372 0.198417 0.202949 0.208782 0.210821 0.212309 0.212847 0.214552 0.219345 0.227058 0.232129 0.238347 0.240166 0.247282 0.253442 0.255443 0.260250 0.262221 0.267248 0.270817 0.276922 0.284616 0.287699 0.296871 0.298963 0.305943 0.312879 0.315165 0.320537 0.321558 0.326230 0.328992 0.333475 0.341587 0.347996 0.357012 0.364664 0.370382 0.371471 0.376462 0.378572 0.386732 0.394197 0.407584 0.411565 0.415981 0.420793 0.423165 0.431385 0.432977 0.440316 0.442889 0.450007 0.451822 0.454533 0.461181 0.466388 0.474050 0.478182 0.488123 0.492576 0.510084 0.527042 0.527937 0.535596 0.545314 0.550368 0.557857 0.569292 0.571260 0.586384 0.596652 0.605066 0.629702 0.637526 0.663398 0.673319 0.695622 0.716948 0.745182 0.756746 0.770707 0.794857 0.799042 0.813731 0.837755 0.844874 0.862296 0.867139 0.875740 0.887029 0.896001 0.905682 0.915603 0.925853 0.929429 0.945354 0.958902 0.969586 0.983114 0.994734 0.999785 1.006135 1.023437 1.029910 1.036365 1.044742 1.050971 1.064099 1.068365 1.088026 1.090112 1.092597 1.096628 1.101494 1.108567 1.113425 1.117128 1.118169 1.121938 1.125321 1.134594 1.147282 1.152796 1.161650 1.174833 1.181684 1.190930 1.203347 1.208328 1.220814 1.228992 1.247106 1.270444 1.274413 1.307351 1.334220 1.353609 1.387151 1.413369 1.429071 1.443524 1.545408 1.590182 1.693557 1.762338 1.807655 22.305061 22.476685 22.510482 22.550945 22.552757 22.568662 22.574220 22.595095 22.617279 22.620425 22.640070 22.642612 22.662819 22.667836 22.675058 22.683772 22.720209 22.733086 22.819506 31.522014 31.559435 41.535467 41.572146 41.579207 29.117810 29.115809 29.117524 22.044343 22.048780 15.956375 15.954975 15.954761 15.958413 15.957604 15.959074 15.952309 15.958584 15.959080 15.953931 15.953680 15.953915 15.957512 15.957458 15.957608 15.957454 15.957565 15.957027 15.957671 2.401236 2.464042 2.575535 1.925212 1.882811 1.587876 1.497381 1.510150 1.500054 1.489657 1.497467 1.618131 1.490163 1.634186 1.567126 1.558969 1.540257 1.485218 1.412537 1.513976 1.431733 1.546900 1.392969 1.570437 1.430206 1.479393 1.107160 1.014081 1.573150 1.334597 1.315961 1.162889 1.344838 1.129129 1.174827 1.109956 1.469269 1.121788 1.217905 1.215877 1.482572 1.233398 1.199836 1.358748 1.193133 1.374312 1.288546 1.606402 1.491952 1.271655 1.636950 1.412110 1.448623 1.303165 1.248806 1.168728 1.309307 1.290878 1.225510 1.515583 1.603347 2.291960 1.850754 1.983093 2.067607 1.732873 1.688818 1.813691 1.739355 1.862993 1.912640 1.198747 1.103006 1.179043 1.279606 1.327904 1.713741 1.327191 1.164347 1.256049 1.361989 1.244428 1.421636 1.237379 1.225198 1.204873 1.327014 1.324303 1.296369 1.150171 1.313881 1.528487 1.210828 1.229514 1.274684 1.332893 1.234926 1.333578 1.119366 1.257825 1.156102 1.339699 1.229550 1.152371 1.370726 1.359396 1.368749 1.488269 1.311122 1.398851 1.430881 1.496882 1.100292 1.435130 1.566079 1.470328 1.223401 1.769578 1.564746 1.658092 1.360805 1.695090 1.464367 1.436180 1.351756 1.659388 1.421709 1.921617 1.357577 1.383622 1.366934 1.432708 1.648914 1.668302 1.810798 1.680859 1.736787 1.739191 1.920214 1.658069 1.657098 2.218543 1.793305 2.239761 1.917843 1.812723 2.236292 2.086652 2.071098 2.155570 2.326626 2.530422 1.832455 2.127242 2.322424 2.063820 2.292359 2.516093 2.015730 2.343379 2.088036 2.060358 2.074778 2.206851 1.849869 2.144290 1.987735 1.911112 2.092283 1.830192 2.193719 1.732211 2.377412 1.905541 1.918079 2.235929 2.183768 2.983732 2.486694 2.367281 2.379857 2.238717 2.526477 2.421611 2.339638 2.486849 2.519905 2.462744 2.485658 2.313327 2.567045 2.472558 2.624259 2.671222 2.764644 2.972952 2.916344 2.790613 2.893779 2.818314 2.797086 2.901352 2.808836 2.812111 2.992640 3.002041 2.911540 2.994451 2.824190 2.910323 2.812097 2.834923 2.822665 2.751113 2.670058 2.645554 2.636282 2.624061 2.723300 2.652404 2.674442 2.698096 2.586391 2.711761 2.659035 2.665909 2.792487 2.750122 2.802469 2.890120 2.803145 2.838317 2.655799 2.824550 2.854179 2.834326 2.748764 2.879681 2.946692 2.904317 2.868270 3.168421 2.807637 2.987353 2.931258 2.924294 3.012035 3.770605 3.792356 5.285572 5.349247 5.134338 57.410630 57.410541 57.392116 57.408835 57.410758 57.412706 57.415277 57.405311 57.402870 57.397568 57.404015 57.387434 57.384529 57.388067 57.384619 57.372355 57.397005 57.396166 57.387300 80.073357 80.072621 105.841832 105.843779 105.842970 1.070385950996D+03 PT26273S 2017-05-24T23:06:52.000+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 1.13245 0.85922 0.97044 0.84690 1.28641 1.03462 1.08537 0.40133 0.36698 0.22523 1.13213 0.85961 0.92738 0.88968 1.22733 1.20415 1.06328 0.36176 0.34936 0.25701 1.13220 0.85953 0.94434 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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 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 1.13244 0.85931 0.95507 0.89533 1.25581 1.03211 1.11067 0.46070 0.25374 0.42816 1.13233 0.85944 0.93571 0.93281 1.22698 1.10363 1.09337 0.40084 0.29796 0.35882 1.13229 0.85943 0.94485 0.90281 1.14297 1.07457 1.23951 0.29020 0.32373 0.49801 1.15938 0.83091 0.82683 0.76176 0.88432 0.90575 1.22631 0.06526 0.05547 0.41280 1.15915 0.83109 0.82441 0.72710 0.97513 1.02936 1.11105 0.12929 0.18657 0.38670 1.17441 0.81408 0.73554 0.55747 0.81235 0.87118 0.89061 -0.01247 0.03106 0.13654 1.17430 0.81420 0.72375 0.64728 0.87432 0.86539 0.91767 0.12788 0.12066 0.20815 1.17430 0.81422 0.72519 0.62972 0.84853 0.88634 0.92239 0.09122 0.14952 0.22735 1.17436 0.81424 0.73369 0.61756 0.87902 0.82628 0.91754 0.13916 0.06112 0.20239 1.17436 0.81412 0.73782 0.63067 0.75366 0.96765 0.90680 0.05930 0.27388 0.14610 1.17434 0.81426 0.73419 0.61458 0.91756 0.80060 0.90878 0.11959 0.06319 0.18166 1.17425 0.81434 0.72572 0.68527 0.88333 0.90880 0.91494 0.16315 0.20650 0.22022 1.17450 0.81387 0.78203 0.27246 0.90158 0.82677 0.76513 0.08850 0.05098 0.13916 1.17420 0.81386 0.73493 0.48713 0.88189 0.90406 0.86287 -0.00583 -0.11194 0.26528 1.17443 0.81368 0.75811 0.42077 0.88032 0.81626 0.83033 0.04100 0.02090 0.19618 1.17444 0.81371 0.76563 0.42599 0.93877 0.79881 0.78977 0.06211 0.07846 0.19524 1.17434 0.81389 0.74892 0.40531 0.89763 0.90289 0.80130 -0.26940 -0.11138 0.20245 1.17436 0.81389 0.75353 0.39773 0.89435 0.91426 0.78772 -0.22364 -0.11881 0.19366 1.17439 0.81391 0.75000 0.57859 0.93208 0.91066 0.76911 0.25941 0.17751 0.25620 1.17425 0.81420 0.71962 0.69672 0.91982 0.88073 0.87214 0.18383 0.15882 0.10905 1.17425 0.81422 0.72142 0.67983 0.90210 0.88163 0.89306 0.16870 0.11890 0.15558 1.17427 0.81435 0.72677 0.68237 0.92830 0.91952 0.84904 0.24177 0.22154 0.12456 1.17427 0.81437 0.72637 0.68432 0.93022 0.89221 0.87564 0.24489 0.18592 0.16368 1.17439 0.81428 0.74637 0.69282 0.94696 0.88406 0.79073 0.19585 0.16302 0.11856 0.51741 0.22817 0.51591 0.27387 0.51524 0.27098 0.51428 0.26316 0.51383 0.26709 0.51762 0.25386 0.51192 0.31298 0.51007 0.23830 0.51388 0.25056 0.51621 0.25300 0.51171 0.30737 0.47527 0.16065 0.51286 0.26905 0.50972 0.27860 0.50891 0.26645 0.51602 0.23790 0.51545 0.28107 0.51474 0.27734 0.51543 0.28735 0.50998 0.25838 0.50993 0.25096 0.51162 0.27580 0.51074 0.26934 0.51123 0.27907 0.51168 0.27605 0.50914 0.23610 0.43404 0.18149 0.51337 0.25371 0.51294 0.25473 0.51172 0.25197 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 -0.383334 -0.341886 -0.408371 -0.128777 -0.359850 -0.010773 -0.473603 -0.468770 -0.365364 -0.464334 -0.328754 -0.696532 0.185024 -0.006445 0.048015 -0.042949 0.434064 0.412955 -0.621851 -0.529179 -0.509684 -0.682491 -0.691888 -0.527043 0.254429 0.210226 0.213775 0.222561 0.219077 0.228523 0.175100 0.251629 0.235558 0.230791 0.180922 0.364083 0.218088 0.211679 0.224645 0.246081 0.203486 0.207918 0.197224 0.231634 0.239113 0.212587 0.219925 0.209704 0.212272 0.254760 0.384470 0.232925 0.232329 0.236307 0.00000 -3.14269305e-01 -1.88687308e+00 3.37121105e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7988 -4.7960 0.8569 4.9369 -133.5308 -144.0453 -147.9770 -1.4378 -2.0962 -3.1275 8.3202 -2.1943 -6.1260 -1.4378 -2.0962 -3.1275 48.7863 -12.6519 45.9150 0.0406 -6.7268 33.5840 0.9254 6.5443 20.7709 -2.1678 -11343.6751 -3245.4724 -647.9273 24.1442 161.7053 -39.5193 -188.1435 225.6916 -168.1934 -2450.1487 -2109.3618 -661.9944 -33.9106 81.6180 16.2245 0 -1075.8038833 5.48E-9 2.48E-5 6.1858842,-1.6313885,-4.5544957,-1.0689618,-1.5584532,-2.3251845 C01 [X(C19H30N2O3)] -0.3142693 -1.8868731 0.3371211 @ 0.000034230 0.000008765 0.000019130 -0.000042666 0.000000626 -0.000087006 0.000001918 -0.000022866 -0.000009228 0.000022325 -0.000003500 0.000028578 0.000097280 -0.000066373 0.000022836 -0.000087560 -0.000028314 -0.000002283 0.000043359 0.000011520 0.000002191 -0.000001389 -0.000024461 -0.000033823 0.000046449 0.000047885 -0.000001529 -0.000107065 0.000011136 -0.000015785 0.000011615 -0.000025246 -0.000041770 0.000000124 0.000016301 0.000014971 0.000011296 0.000024603 0.000002215 0.000052499 0.000045914 -0.000070489 -0.000004904 0.000009996 0.000055031 0.000020365 -0.000048513 0.000034028 -0.000005455 0.000002758 0.000021706 0.000009319 -0.000009062 -0.000011922 0.000005381 0.000000073 0.000008435 0.000006335 0.000003963 -0.000026173 -0.000003950 -0.000017773 0.000021846 -0.000002015 0.000008704 0.000019844 0.000004013 -0.000006418 -0.000005931 0.000006577 -0.000009245 0.000039330 0.000032431 0.000019443 0.000003068 -0.000012111 -0.000014336 0.000012455 0.000000795 -0.000000794 -0.000011543 -0.000003819 0.000009015 -0.000010234 -0.000009601 -0.000008187 0.000001149 -0.000007986 -0.000008797 0.000004504 -0.000012665 0.000000106 0.000015083 0.000019467 0.000012116 -0.000008011 0.000019099 0.000009511 0.000012665 -0.000016222 0.000000165 0.000002545 0.000001137 -0.000008855 0.000011933 -0.000034755 0.000002756 0.000033255 0.000009038 0.000007339 0.000007991 -0.000004300 0.000003078 -0.000005126 0.000002289 0.000001951 -0.000003751 -0.000002333 -0.000008109 -0.000004637 0.000008742 -0.000007319 -0.000008543 0.000003509 -0.000001325 -0.000002699 -0.000002411 0.000002485 -0.000003864 0.000002598 -0.000002174 0.000000059 -0.000001749 -0.000000195 -0.000004713 -0.000002757 -0.000003440 -0.000004494 0.000001270 0.000000602 -0.000004261 0.000000157 -0.000000084 0.000002624 -0.000003668 0.000004176 0.000000735 -0.000001603 0.000007826 -0.000001090 -0.000094315 0.000035958 -0.000013563 0.000002512 0.000006060 -0.000004406 -0.000007895 0.000001012 -0.000002077 -0.000002936 0.000009544 0.000000746 304.21489999999983 AuxInfo=1/0/N:23,22,12,24,21,20,11,8,7,9,19,10,18,17,6,14,16,15,13,5,4,3,1,2/CRV:11.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1/rA:54O1OONNCCCCCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s5s6;s4;s11;s1s5;s13;s2s14;s3s14;s15;s16;s17s18;s17;s18;s20;s21;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000055901 EM64L-G09RevD.01 24-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:23,22,12,24,21,20,11,8,7,9,19,10,18,17,6,14,16,15,13,5,4,3,1,2/CRV:11.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1/rA:54O1OONNCCCCCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s5s6;s4;s11;s1s5;s13;s2s14;s3s14;s15;s16;s17s18;s17;s18;s20;s21;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23791.inp" -scrdir="/scratch/" chk=000055901-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000055901 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| 0.000279 0.000058 0.071163 0.023590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.322735e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2143.3816154598 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:23,22,12,24,21,20,11,8,7,9,19,10,18,17,6,14,16,15,13,5,4,3,1,2/CRV:11.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1/rA:54O1OONNCCCCCCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s5s6;s4;s11;s1s5;s13;s2s14;s3s14;s15;s16;s17s18;s17;s18;s20;s21;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852790 0.1156206 0.0935136 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= 17307 LenP2D= 52230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.54D-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= 287 287 287 287 287 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1075.30414517565 -1075.47098695006 -0.166841774413 -1075.59720667090 -0.126219720834 -1074.56910540442 1.028101266480 -1075.70726792233 -1.138162517915 -1075.78774977706 -0.080481854724 -1075.80300142155 -0.015251644497 -1075.80378554730 -0.000784125746 -1075.80389840468 -0.000112857384 -1075.80391536033 -0.000016955648 -1075.80388558630 0.000029774028 -1075.80389439674 -0.000008810434 -1075.80389045435 0.000003942390 -1075.80389535443 -0.000004900086 -1075.80389549174 -0.000000137304 -1075.80389549403 -0.000000002295 -1075.80389549450 -0.000000000468 -1075.80389549460 -0.000000000099 -1075.80389549460 -0.000000000002 -1075.80389549 19 1.070385943273e+03 -6.793450673342e+03 2.503879219115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 402653184 MDV= 402467363 LenX= 402467363 LenY= 402376922 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= 402652340 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= 690000000 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= 4.74D+02 9.68D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 2.46D+02 3.17D+00. 162 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 4.44D-01 4.36D-02. 162 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.57D-04 6.67D-04. 85 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.08D-08 8.41D-06. 4 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 8.44D-13 9.28D-08. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.67D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 739 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.937 -5.321 257.236 6.676 -3.540 156.339 477.522 -4.749 484.184 26.108 -28.092 265.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9826.700S 2017-05-24T23:48:05.000+02:00 -18.79745 -18.75789 -18.74528 -14.02366 -13.98001 -10.01026 -9.96609 -9.96489 -9.95854 -9.92573 -9.92403 -9.92272 -9.91455 -9.91177 -9.91157 -9.90683 -9.90619 -9.90235 -9.89874 -9.89699 -9.88812 -9.88277 -9.87715 -9.87073 -0.96861 -0.96189 -0.93325 -0.84921 -0.83652 -0.78056 -0.71825 -0.71663 -0.71217 -0.68229 -0.66140 -0.65775 -0.64899 -0.62635 -0.61670 -0.57404 -0.56419 -0.55611 -0.55056 -0.53966 -0.51660 -0.50348 -0.49647 -0.48225 -0.46857 -0.45992 -0.43903 -0.43167 -0.42638 -0.42091 -0.41623 -0.40504 -0.39981 -0.39441 -0.38418 -0.38203 -0.37487 -0.37222 -0.36863 -0.36421 -0.35951 -0.35562 -0.34683 -0.34276 -0.33905 -0.33541 -0.33082 -0.32140 -0.31161 -0.30825 -0.30761 -0.30649 -0.30308 -0.29974 -0.29731 -0.28932 -0.28665 -0.28380 -0.28205 -0.27955 -0.26812 -0.24058 -0.22662 -0.21942 -0.21381 -0.18310 -0.15554 -0.07143 -0.02584 0.01062 0.02433 0.06126 0.07209 0.08652 0.08858 0.09066 0.09544 0.09935 0.10423 0.10663 0.10898 0.11359 0.11726 0.12368 0.12707 0.12986 0.13207 0.13312 0.13684 0.14543 0.14715 0.15144 0.15743 0.15913 0.16082 0.16630 0.16749 0.17012 0.17333 0.17719 0.17823 0.18087 0.18624 0.18889 0.19183 0.19637 0.19842 0.20294 0.20878 0.21083 0.21230 0.21285 0.21455 0.21934 0.22706 0.23212 0.23834 0.24016 0.24728 0.25346 0.25542 0.26026 0.26222 0.26725 0.27082 0.27692 0.28462 0.28770 0.29693 0.29897 0.30596 0.31289 0.31517 0.32053 0.32157 0.32624 0.32897 0.33349 0.34159 0.34802 0.35704 0.36466 0.37039 0.37146 0.37647 0.37860 0.38673 0.39419 0.40758 0.41154 0.41596 0.42079 0.42315 0.43139 0.43298 0.44029 0.44287 0.44998 0.45180 0.45453 0.46120 0.46639 0.47405 0.47818 0.48813 0.49257 0.51007 0.52705 0.52793 0.53559 0.54531 0.55037 0.55785 0.56928 0.57128 0.58643 0.59666 0.60508 0.62970 0.63751 0.66338 0.67329 0.69563 0.71693 0.74518 0.75675 0.77070 0.79484 0.79907 0.81373 0.83775 0.84487 0.86228 0.86714 0.87574 0.88703 0.89601 0.90570 0.91561 0.92584 0.92942 0.94535 0.95892 0.96959 0.98311 0.99474 0.99978 1.00613 1.02344 1.02990 1.03636 1.04474 1.05096 1.06411 1.06837 1.08803 1.09011 1.09260 1.09661 1.10149 1.10857 1.11343 1.11713 1.11817 1.12195 1.12531 1.13461 1.14727 1.15278 1.16166 1.17483 1.18169 1.19094 1.20333 1.20831 1.22084 1.22898 1.24710 1.27045 1.27439 1.30734 1.33421 1.35360 1.38715 1.41338 1.42907 1.44353 1.54539 1.59015 1.69356 1.76235 1.80767 22.30506 22.47668 22.51049 22.55094 22.55276 22.56866 22.57422 22.59510 22.61728 22.62042 22.64007 22.64261 22.66282 22.66784 22.67506 22.68377 22.72020 22.73308 22.81950 31.52200 31.55942 41.53548 41.57215 41.57920 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 -0.383349 -0.341898 -0.408391 -0.128690 -0.359819 -0.011015 -0.473479 -0.468608 -0.365512 -0.464321 -0.328727 -0.696507 0.184986 -0.006464 0.048324 -0.043138 0.433800 0.413110 -0.621741 -0.529191 -0.509671 -0.682384 -0.691931 -0.527083 0.254483 0.210190 0.213741 0.222537 0.219049 0.228523 0.175132 0.251620 0.235560 0.230798 0.180908 0.364052 0.218078 0.211676 0.224643 0.246069 0.203495 0.207922 0.197208 0.231660 0.239088 0.212557 0.219922 0.209720 0.212274 0.254767 0.384460 0.232934 0.232323 0.236310 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 -0.383349 -0.341898 -0.023932 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1144 24.2959 27.8436 30.6257 57.9979 60.0695 66.3171 72.3601 80.4346 92.6438 121.6599 128.4652 143.7903 156.5602 161.9381 177.3799 195.5459 205.8269 218.4918 229.6021 240.4611 250.7423 267.7473 295.3453 308.2063 320.2886 328.9753 339.8374 361.0324 378.3328 400.5746 409.3717 428.2171 442.0732 484.6971 505.4259 528.3575 537.0738 566.7419 603.5846 612.8786 659.7053 701.8780 711.3098 731.3597 777.2370 784.9206 791.9330 796.4161 799.3983 810.9497 820.7435 837.6304 864.7306 880.1987 906.4030 910.1731 912.4992 932.7318 959.1394 969.9672 979.8236 982.8749 995.0989 1008.0037 1035.6318 1057.6705 1064.3775 1071.8101 1077.0806 1079.7352 1087.5799 1093.6755 1096.5049 1111.2486 1122.5595 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