Gaussian 09 GINC-KIMIK2024 CBGUSER 000058982 EM64L-G09RevD.01 28-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 279.07989999999984 0 1 AuxInfo=1/0/N:16,17,5,6,7,8,9,10,11,18,19,12,13,14,15,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:51ClClNNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3s10;s4s11;s3;s4;s3;s4;s1s14;s2s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10327.inp" -scrdir="/scratch/" chk=000058982.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 000058982 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 18 19 12 14 16 13 15 17 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 34 35 36 37 18 38 39 19 40 41 42 43 44 45 46 47 48 49 50 51 1.7798 1.7799 1.4591 1.4637 1.4635 1.458 1.4641 1.4639 1.5305 1.5299 1.0967 1.0969 1.5302 1.0967 1.0966 1.5304 1.0968 1.0968 1.5319 1.097 1.0972 1.5316 1.0966 1.0967 1.5283 1.0959 1.0977 1.5301 1.0981 1.0958 1.0956 1.0982 1.0985 1.0982 1.5208 1.0982 1.0984 1.5208 1.0962 1.0984 1.0962 1.0963 1.0942 1.0941 1.0963 1.0963 1.095 1.0922 1.0927 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 13 13 15 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 3 3 3 10 10 34 4 4 4 11 11 36 3 3 3 18 18 38 4 4 4 19 19 40 3 3 3 42 42 43 4 4 4 45 45 46 1 1 1 14 14 48 2 2 2 15 15 50 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 16 16 15 17 17 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 14 48 49 48 49 49 15 50 51 50 51 51 110.5798 110.5802 110.3237 110.6186 110.6254 110.2817 111.34 109.6153 109.5303 109.6559 109.4441 107.161 111.1959 109.5501 109.8168 109.3881 109.6126 107.1892 111.3116 109.6253 109.48 109.5051 109.6606 107.1657 113.4518 109.1335 109.2884 109.1577 108.8288 106.7641 111.2115 109.5121 109.8538 109.5774 109.391 107.2076 113.2962 107.7771 108.8386 110.6412 109.4076 106.6454 113.5172 108.8338 108.2303 108.8559 110.667 106.486 110.1876 111.9785 111.5261 106.6471 110.6109 105.7075 112.3771 109.6233 111.5135 106.3816 110.5797 106.0358 109.9993 111.3342 109.9035 111.4744 107.3781 106.6134 109.9986 111.0486 111.349 107.1382 111.1016 106.0662 110.3575 112.1748 111.8859 108.0179 105.7841 108.3434 111.9238 112.1794 110.3625 108.4167 105.6733 108.0006 110.2842 107.4049 106.2968 111.1303 113.3015 108.1408 110.2868 106.3975 107.4458 112.7031 111.3059 108.4475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 16 16 16 12 12 12 16 16 16 12 12 12 14 14 14 15 15 15 17 17 17 13 13 13 17 17 17 13 13 13 15 15 15 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 3 3 3 38 38 38 39 39 39 4 4 4 40 40 40 41 41 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 34 35 10 34 35 18 38 39 18 38 39 42 43 44 42 43 44 11 36 37 11 36 37 19 40 41 19 40 41 45 46 47 45 46 47 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 3 34 35 3 34 35 3 34 35 4 36 37 4 36 37 4 36 37 1 48 49 1 48 49 1 48 49 2 50 51 2 50 51 2 50 51 -156.2588 -37.7339 80.4969 81.2429 -160.2322 -42.0013 78.4339 -45.6488 -163.5442 -158.9182 76.9991 -40.8963 -177.7536 61.7485 -60.2551 59.5987 -60.8992 177.0972 -80.3342 161.5928 44.4779 157.1635 39.0904 -78.0244 158.3802 39.9515 -78.0051 -78.917 162.6543 44.6977 -176.4644 61.4053 -59.077 60.8368 -61.2935 178.2242 -178.4596 -57.4259 60.0458 60.0326 -178.9337 -61.462 -57.2753 63.7584 -178.7699 178.6752 57.3691 -59.9209 -59.8406 178.8533 61.5633 57.4406 -63.8656 178.8444 177.0377 -61.0149 55.4001 55.909 177.8564 -65.7286 -61.3485 60.5989 177.0139 178.788 -59.9563 57.5371 -59.8357 61.42 178.9134 57.4896 178.7453 -63.7613 178.8447 56.0857 -59.2061 56.9108 -65.8482 178.86 -59.2613 177.9797 62.6879 176.8929 55.5047 -59.8375 55.6754 -65.7128 178.945 -61.5857 177.026 61.6839 -179.8803 58.3747 -56.1035 -58.721 179.534 65.0558 58.4888 -63.2562 -177.7344 -177.4991 -57.527 57.1769 -56.1232 63.8488 178.5528 60.5771 -179.4508 -64.7469 -179.3296 61.6758 -60.3224 -55.3283 -174.3229 63.6789 61.0985 -57.8961 -179.8943 -179.3359 61.92 -60.1764 -58.5257 -177.2698 60.6338 56.9053 -61.8388 176.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 306 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 51 51 51 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= 17391 NPrTT= 83114 LenC2= 11897 LenP2D= 35875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.13D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00303 0.00347 0.00352 0.00363 0.00367 0.00376 0.00388 0.00415 0.00454 0.00483 0.00501 0.00798 0.00841 0.00913 0.01018 0.01719 0.01930 0.03464 0.03467 0.03471 0.03477 0.03513 0.03555 0.03676 0.04150 0.04453 0.04589 0.04740 0.04768 0.04808 0.04813 0.04815 0.04815 0.04849 0.04857 0.05054 0.05528 0.05550 0.05601 0.05676 0.05727 0.05783 0.05847 0.07031 0.07093 0.07484 0.07497 0.08292 0.08340 0.08416 0.08423 0.08446 0.08448 0.08453 0.08746 0.08845 0.09587 0.09626 0.12132 0.12218 0.12255 0.12264 0.12286 0.12296 0.12301 0.12409 0.12546 0.12997 0.13090 0.14919 0.15604 0.15863 0.16000 0.16008 0.16027 0.16056 0.16059 0.16159 0.16390 0.18312 0.18545 0.19536 0.19656 0.20295 0.20874 0.21675 0.21900 0.21907 0.21912 0.21975 0.21992 0.22125 0.22300 0.22399 0.23213 0.24704 0.26664 0.27667 0.29272 0.29336 0.29383 0.29403 0.29428 0.29526 0.29818 0.30162 0.30378 0.30842 0.33770 0.33829 0.33877 0.33898 0.33914 0.33930 0.33943 0.33948 0.34005 0.34025 0.34033 0.34042 0.34043 0.34051 0.34054 0.34059 0.34072 0.34079 0.34086 0.34096 0.34121 0.34158 0.34169 0.34204 0.34241 0.34269 0.34340 0.34379 0.34475 0.34548 0.34841 0.35096 0.36248 0.36476 0.36740 0.37297 0.38156 0.41661 RFO step: Lambda=-1.37757682D-08. 1 2 3 0.00143760 0.00000116 0.00000000 0.00000083 0.00000039 0.00000039 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 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 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 3.59275 3.60001 2.80529 2.80024 2.78973 2.80004 2.79646 2.78757 2.92009 2.92016 2.09814 2.09800 2.92022 2.09733 2.09798 2.92027 2.09738 2.09793 2.92095 2.09842 2.09818 2.92063 2.09821 2.09831 2.91534 2.09413 2.09283 2.91591 2.09309 2.09636 2.09245 2.11898 2.09282 2.11772 2.90098 2.10472 2.08703 2.90040 2.08872 2.09904 2.08591 2.11434 2.08519 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2.92016 2.09816 2.09801 2.92023 2.09733 2.09799 2.92029 2.09738 2.09793 2.92095 2.09843 2.09818 2.92061 2.09821 2.09832 2.91533 2.09414 2.09283 2.91592 2.09308 2.09636 2.09246 2.11899 2.09284 2.11774 2.90096 2.10474 2.08702 2.90038 2.08869 2.09906 2.08591 2.11436 2.08519 2.08769 2.11319 2.08755 2.07633 2.07873 2.07863 2.07690 1.97747 1.98587 1.99390 2.01605 1.99656 1.98588 1.97728 1.90629 1.90779 1.90568 1.90863 1.85412 1.97678 1.90860 1.90592 1.90827 1.90604 1.85424 1.97649 1.90934 1.90590 1.90779 1.90613 1.85420 1.97331 1.90455 1.90660 1.91065 1.91030 1.85465 1.97354 1.90618 1.90531 1.91093 1.90972 1.85436 1.95947 1.89903 1.92333 1.92367 1.89331 1.86262 1.96265 1.92440 1.90093 1.89359 1.91887 1.86070 1.98542 1.88272 1.93574 1.89044 1.90638 1.85813 1.97571 1.87459 1.94989 1.89457 1.90553 1.85887 1.88996 1.97173 1.91622 1.91809 1.90061 1.86631 1.89147 1.93305 1.95359 1.90844 1.91379 1.86322 1.91546 1.97561 1.92264 1.88904 1.87524 1.88276 1.91936 1.98039 1.91742 1.87971 1.87676 1.88694 1.91852 1.85049 1.83974 1.95147 1.96562 1.93108 1.92150 1.84113 1.84810 1.96055 1.95433 1.93143 -2.72701 -0.62955 1.39902 1.23990 -2.94583 -0.91726 1.55595 -0.57275 -2.65415 -2.41484 1.73964 -0.34177 -3.08842 1.08237 -1.02712 0.88639 -1.22601 2.94769 -1.20257 2.98955 0.95715 2.72450 0.63344 -1.39896 2.17317 0.07975 -1.99733 -1.74915 2.44062 0.36353 -3.04390 1.13282 -0.98154 0.86951 -1.23695 2.93188 3.11648 -1.03379 0.98838 0.98822 3.12114 -1.13988 -1.03357 1.09935 3.12151 3.13913 1.00648 -1.01605 -1.01546 3.13507 1.11255 1.00645 -1.12619 3.13447 -3.13950 -1.00883 1.01197 1.01058 3.14126 -1.12113 -1.01147 1.11921 3.14000 3.10825 -1.04257 0.97806 -1.04143 1.09093 3.11157 0.98036 3.11273 -1.14982 3.12000 0.98591 -1.05068 0.99274 -1.14135 3.10525 -1.03355 3.11555 1.07896 3.12920 1.01344 -1.02254 0.99950 -1.11627 3.13093 -1.02627 3.14115 1.10517 3.09181 0.99872 -1.01835 -1.07133 3.11876 1.10170 0.96213 -1.13096 3.13516 3.11963 -1.08396 0.93577 -1.03026 1.04934 3.06907 0.99839 3.07799 -1.18547 -3.08315 1.14975 -1.03748 -0.92189 -2.97217 1.12379 1.11710 -0.93318 -3.12042 3.09664 1.05045 -1.13554 -1.07780 -3.12399 0.97320 0.95953 -1.08666 3.01053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.007030 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.974624e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 18 19 12 14 16 13 15 17 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 34 35 36 37 18 38 39 19 40 41 42 43 44 45 46 47 48 49 50 51 1.9012 1.905 1.4845 1.4818 1.4763 1.4817 1.4798 1.4751 1.5452 1.5453 1.1103 1.1102 1.5453 1.1099 1.1102 1.5453 1.1099 1.1102 1.5457 1.1104 1.1103 1.5455 1.1103 1.1104 1.5427 1.1082 1.1075 1.543 1.1076 1.1093 1.1073 1.1213 1.1075 1.1206 1.5351 1.1138 1.1044 1.5348 1.1053 1.1108 1.1038 1.1189 1.1034 1.1048 1.1182 1.1047 1.0987 1.1 1.1 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 13 13 15 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 3 3 3 10 10 34 4 4 4 11 11 36 3 3 3 18 18 38 4 4 4 19 19 40 3 3 3 42 42 43 4 4 4 45 45 46 1 1 1 14 14 48 2 2 2 15 15 50 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 16 16 15 17 17 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 14 48 49 48 49 49 15 50 51 50 51 51 113.3054 113.7882 114.2536 115.5149 114.406 113.7928 113.2883 109.2228 109.3088 109.1882 109.3561 106.2337 113.2613 109.3538 109.2012 109.3359 109.2077 106.2401 113.2457 109.3963 109.1999 109.3072 109.214 106.2377 113.0617 109.1231 109.2406 109.4722 109.4521 106.2638 113.0734 109.2161 109.1674 109.4879 109.4196 106.2473 112.2702 108.8047 110.1971 110.2186 108.48 106.7213 112.454 110.2586 108.9144 108.4939 109.9426 106.6108 113.7585 107.8696 110.9103 108.3127 109.2277 106.4639 113.1983 107.4087 111.7201 108.5497 109.1787 106.5062 108.2857 112.9724 109.797 109.8946 108.8988 106.9284 108.3802 110.7623 111.9298 109.3428 109.6476 106.7503 109.7475 113.193 110.1635 108.233 107.4403 107.8755 109.9721 113.4714 109.8606 107.6982 107.5274 108.1123 109.9212 106.0204 105.4081 111.8155 112.6215 110.6458 110.0886 105.4861 105.8866 112.336 111.9779 110.6644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 16 16 16 12 12 12 16 16 16 12 12 12 14 14 14 15 15 15 17 17 17 13 13 13 17 17 17 13 13 13 15 15 15 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 3 3 3 38 38 38 39 39 39 4 4 4 40 40 40 41 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 34 35 10 34 35 18 38 39 18 38 39 42 43 44 42 43 44 11 36 37 11 36 37 19 40 41 19 40 41 45 46 47 45 46 47 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 3 34 35 3 34 35 3 34 35 4 36 37 4 36 37 4 36 37 1 48 49 1 48 49 1 48 49 2 50 51 2 50 51 2 50 -156.2416 -36.0683 80.1602 71.0173 -168.8094 -52.5809 89.1779 -32.7827 -152.0388 -138.3063 99.733 -19.5231 -176.9937 61.9774 -58.8911 50.721 -70.3079 168.8236 -68.9075 171.2841 54.8342 156.0635 36.2551 -80.1948 124.4302 4.481 -114.5242 -100.2681 139.7827 20.7775 -174.3672 64.9399 -56.2049 49.8249 -70.868 167.9872 178.5522 -59.2409 56.6208 56.6118 178.8188 -65.3195 -59.2292 62.9777 178.8394 179.8317 57.6415 -58.2403 -58.2086 179.6011 63.7194 57.6395 -64.5508 179.5675 -179.8915 -57.8128 57.9709 57.8916 179.9703 -64.2461 -57.9638 64.115 179.8986 178.0782 -59.748 56.0271 -59.6818 62.492 178.267 56.1582 178.332 -65.893 178.7552 56.4812 -60.2061 56.8723 -65.4018 177.9109 -59.2256 178.5003 61.813 179.2527 58.0283 -58.6246 57.2311 -63.9934 179.3538 -58.8375 179.9381 63.2852 177.1343 57.2113 -58.3578 -61.3975 178.6794 63.1103 55.1133 -64.8097 179.6212 178.751 -62.0956 53.6269 -59.0206 60.1328 175.8553 57.2126 176.366 -67.9115 -176.6521 65.8796 -59.4472 -52.8232 -170.2915 64.3817 63.9972 -53.4711 -178.7979 177.445 60.2112 -65.0449 -61.7223 -178.9561 55.7879 54.999 -62.2348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.07989999999984 AuxInfo=1/0/N:16,17,5,6,7,8,9,10,11,18,19,12,13,14,15,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:51ClClNNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3s10;s4s11;s3;s4;s3;s4;s1s14;s2s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7910611 0.0411508 0.0395898 -9.93952 -9.92328 -9.92274 -9.91338 -9.91331 -9.91022 -9.90945 -9.88442 -9.88345 -9.88261 -9.88259 -9.88257 -9.88205 -9.88203 -9.16428 -9.16427 -6.98960 -6.98958 -6.97620 -6.97620 -6.97597 -6.97596 -0.85888 -0.85872 -0.78912 -0.78904 -0.73947 -0.72044 -0.69266 -0.66840 -0.66434 -0.65483 -0.62492 -0.59693 -0.57764 -0.56092 -0.53974 -0.52342 -0.52197 -0.51497 -0.51357 -0.44640 -0.44607 -0.44060 -0.43985 -0.42985 -0.42360 -0.41836 -0.40847 -0.39791 -0.39610 -0.38475 -0.36985 -0.36901 -0.36627 -0.35867 -0.35688 -0.35238 -0.34926 -0.34206 -0.33107 -0.32820 -0.32557 -0.32216 -0.31772 -0.30777 -0.30129 -0.29810 -0.28935 -0.28372 -0.28208 -0.27771 -0.27633 -0.25714 -0.24875 -0.24811 -0.24612 -0.24583 -0.17202 -0.17162 0.01712 0.01785 0.07539 0.07689 0.08239 0.08349 0.08798 0.09030 0.09350 0.10178 0.10791 0.11008 0.11439 0.12044 0.12897 0.13171 0.13319 0.14024 0.14190 0.14846 0.15220 0.15299 0.15692 0.15807 0.16312 0.16742 0.17362 0.17575 0.18019 0.18396 0.18663 0.18982 0.19379 0.19893 0.20034 0.20301 0.20728 0.21124 0.21314 0.21562 0.22007 0.22689 0.22895 0.23489 0.24015 0.24410 0.24493 0.24593 0.25215 0.25862 0.26512 0.27191 0.28499 0.28805 0.29515 0.29628 0.30168 0.30363 0.30864 0.32123 0.32485 0.33754 0.34149 0.34368 0.34655 0.35503 0.35962 0.36541 0.36888 0.37919 0.38425 0.39357 0.40006 0.40525 0.40572 0.41974 0.42663 0.43309 0.44564 0.44843 0.45682 0.46625 0.47617 0.49034 0.49982 0.51371 0.52080 0.52474 0.53319 0.53613 0.54543 0.55777 0.55867 0.58790 0.61443 0.63085 0.66696 0.68407 0.70750 0.71118 0.72067 0.72472 0.75595 0.78717 0.80824 0.81722 0.84109 0.85152 0.86079 0.86783 0.87613 0.89090 0.89183 0.92261 0.92965 0.94970 0.96508 0.97012 0.97387 0.98611 0.98728 0.99509 1.00725 1.02036 1.03160 1.03757 1.04482 1.05389 1.05870 1.06068 1.08262 1.09158 1.10027 1.10720 1.11862 1.13099 1.13982 1.14362 1.15713 1.16758 1.18056 1.19261 1.19841 1.20268 1.20794 1.23220 1.24187 1.25377 1.28016 1.33226 1.35869 1.36292 1.39006 1.43215 1.47379 1.49673 1.54555 1.56486 5.90958 5.90961 5.91217 5.91257 5.92510 5.92593 8.70256 8.70523 22.48667 22.50575 22.52078 22.55208 22.57523 22.58279 22.59487 22.61977 22.62981 22.63525 22.64942 22.67971 22.69599 22.70054 22.70154 31.54260 31.54504 217.58778 217.59048 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 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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 1 0.7624 -0.7098 -1.1957 1.5859 -176.5997 -138.4280 -135.7291 -32.8077 2.5050 -0.9095 -26.3474 11.8242 14.5232 -32.8077 2.5050 -0.9095 176.3588 -16.7142 -6.3691 -18.3243 -27.7251 -35.9886 3.9991 -2.3094 -4.3656 2.8485 -35195.3479 -1679.6257 -385.7154 -3281.6256 289.6499 -883.8223 -3.2963 25.4289 -0.2883 -5801.1402 -5136.1309 -356.4951 10.1677 9.5840 -201.3331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.07989999999984 AuxInfo=1/0/N:16,17,5,6,7,8,9,10,11,18,19,12,13,14,15,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:51ClClNNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3s10;s4s11;s3;s4;s3;s4;s1s14;s2s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6822019 0.0411719 0.0393893 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= 234 234 236 236 236 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 17391 NPrTT= 83114 LenC2= 11830 LenP2D= 35561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.20D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 235 235 235 235 235 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1618.77946889647 -1618.91672082458 -0.137251928111 -1619.20359415927 -0.286873334692 -1619.20474658384 -0.001152424566 -1619.21438758046 -0.009640996624 -1619.21441276508 -0.000025184613 -1619.21443167501 -0.000018909937 -1619.21459102237 -0.000159347352 -1619.21459127289 -0.000000250529 -1619.21459124508 0.000000027812 -1619.21459131255 -0.000000067470 -1619.21459131346 -0.000000000909 -1619.21459131356 -0.000000000095 -1619.21459131353 0.000000000027 -1619.21459131 14 1.614168931421e+03 -6.885314592067e+03 2.114175791392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441117. IVT= 240592 IEndB= 240592 NGot= 939524096 MDV= 270034100 LenX= 270034100 LenY= 269960759 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99960302e-01 -2.79261450e-01 -4.70442974e-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 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037230612 -0.022009232 -0.007675001 0.016924682 0.038045879 -0.013527194 -0.007663459 0.000674991 0.002905741 0.004742903 -0.001681737 0.004176364 0.000672015 0.006875913 0.008931955 -0.004517708 -0.005976291 -0.006738822 -0.000121407 -0.006414977 -0.009153532 -0.004225979 0.002684865 0.001997901 0.005685919 0.004513732 0.004949049 0.008912359 -0.000537006 -0.003109100 -0.001415311 -0.000695827 -0.001776230 0.018622552 -0.003230846 0.009574084 -0.018020390 -0.004116947 0.007544616 -0.005235096 0.001426938 0.008778494 -0.001376175 0.007260740 0.008921146 -0.001326888 0.008924476 0.010324727 0.002424527 -0.007940550 0.009567149 0.024843870 0.010002411 0.009642926 -0.006943288 -0.024321918 0.013447553 0.000272852 0.001447223 -0.007706584 -0.001438618 -0.007650610 -0.000528165 0.000159021 -0.001345657 0.007913641 0.001398047 0.007876032 0.000576031 -0.000240199 -0.001381983 0.007550372 0.001521880 0.007683689 0.000534562 0.000783244 0.001412029 -0.008528481 0.000086265 -0.008548951 -0.001028277 -0.001805037 -0.008142199 -0.000443954 -0.000982269 0.001107810 -0.008274075 -0.000760980 0.008154788 0.001230672 -0.003270773 -0.001266035 0.005527025 0.002150568 -0.001581140 0.005777917 0.002176656 0.008231445 0.000016489 -0.005333591 -0.006360482 0.001737892 0.001014826 0.004831510 -0.013159766 0.002067138 -0.006511726 0.001284681 0.000028985 0.002752283 -0.013843695 -0.003378343 -0.005924035 -0.011282884 -0.002938230 0.003964642 0.001239051 -0.006277468 0.001129663 0.000209282 0.008484115 -0.000269099 -0.010324935 -0.005191702 0.000921477 0.002860088 -0.002119881 0.002793309 -0.013929761 0.006612556 0.000507813 0.000379729 0.005393215 0.003323496 0.002293208 0.004948547 -0.002770086 -0.013366902 -0.003925982 -0.004034141 0.001382624 0.001133626 0.003747455 0.002515089 0.005854396 -0.001338095 -0.002005408 0.002929866 -0.004795652 0.000744009 -0.004105247 -0.001449387 0.001868703 0.038045879 0.008122605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1619.23611880121 -1619.23618591140 -0.000067110190 -1619.23632842965 -0.000142518243 -1619.23632674993 0.000001679717 -1619.23632924334 -0.000002493414 -1619.23632925828 -0.000000014936 -1619.23632927797 -0.000000019692 -1619.23632927853 -0.000000000556 -1619.23632927854 -0.000000000016 -1619.23632928 9 1.612805489492e+03 -6.836859362169e+03 2.090882001036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441117. IVT= 240592 IEndB= 240592 NGot= 939524096 MDV= 270034100 LenX= 270034100 LenY= 269960759 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.676453 -100.674832 -13.997712 -13.997579 -9.947317 -9.946165 -9.931160 -9.930866 -9.924084 -9.923189 -9.919107 -9.916866 -9.893610 -9.893375 -9.892979 -9.892151 -9.891008 -9.890899 -9.890374 -9.155093 -9.153462 -6.980554 -6.978845 -6.967422 -6.967215 -6.965838 -6.965634 -0.844277 -0.844174 -0.757181 -0.755182 -0.735025 -0.718030 -0.690618 -0.667649 -0.664420 -0.653646 -0.623619 -0.596972 -0.577839 -0.561800 -0.540801 -0.520539 -0.519779 -0.515345 -0.511808 -0.445409 -0.440857 -0.438239 -0.435819 -0.425677 -0.416833 -0.407297 -0.399816 -0.394159 -0.390523 -0.383184 -0.369980 -0.366131 -0.363735 -0.355645 -0.351711 -0.349893 -0.346211 -0.341791 -0.331652 -0.327739 -0.324785 -0.320390 -0.316368 -0.309353 -0.303774 -0.302070 -0.292819 -0.287119 -0.283104 -0.279663 -0.277009 -0.265433 -0.244963 -0.244170 -0.243212 -0.242181 -0.169129 -0.168029 -0.018880 -0.017270 0.069452 0.073220 0.078193 0.079327 0.081285 0.085950 0.088204 0.096834 0.102264 0.104022 0.110227 0.112723 0.120215 0.123494 0.126895 0.129283 0.131790 0.142385 0.142796 0.146295 0.147765 0.153165 0.157268 0.158976 0.162823 0.165425 0.168944 0.173787 0.176292 0.178993 0.186565 0.188948 0.191686 0.193433 0.199237 0.201422 0.205609 0.208812 0.211705 0.218913 0.222536 0.223504 0.230960 0.232461 0.237632 0.238828 0.243428 0.248136 0.259129 0.266591 0.271694 0.276978 0.282145 0.294806 0.299356 0.301609 0.306353 0.312411 0.318270 0.328299 0.332191 0.336562 0.342277 0.351110 0.354413 0.362083 0.364127 0.370730 0.372583 0.384560 0.386494 0.396583 0.400747 0.406777 0.414160 0.421620 0.427009 0.439922 0.449308 0.459027 0.469394 0.474070 0.483692 0.499314 0.501199 0.511318 0.519993 0.529956 0.535213 0.554136 0.563979 0.580582 0.618406 0.633794 0.683163 0.695702 0.704675 0.715970 0.722453 0.723314 0.753928 0.783887 0.790004 0.823236 0.833676 0.843784 0.855656 0.861162 0.869757 0.882206 0.888748 0.915826 0.929576 0.934853 0.947532 0.951458 0.963149 0.971883 0.974021 0.985579 0.994964 1.003108 1.011163 1.021573 1.032708 1.041390 1.045251 1.070017 1.078090 1.079133 1.082609 1.092091 1.103980 1.108900 1.120310 1.129688 1.130814 1.146264 1.155445 1.165917 1.173515 1.175910 1.193136 1.195218 1.210033 1.225601 1.247754 1.293158 1.308118 1.338051 1.365074 1.398519 1.434381 1.482968 1.533241 1.572599 5.915091 5.916881 5.916921 5.918027 5.934516 5.935996 8.668915 8.669943 22.467439 22.485918 22.502583 22.531799 22.550911 22.562461 22.582262 22.607083 22.615936 22.621860 22.637130 22.663698 22.681838 22.687193 22.688530 31.524750 31.528288 217.542283 217.543441 137.017176 137.017182 22.049858 22.049830 15.957860 15.957826 15.958295 15.958225 15.958849 15.958498 15.957926 15.957820 15.958254 15.958256 15.957287 15.957382 15.958160 15.958175 15.957891 21.398363 21.398376 20.480168 20.480278 20.497246 20.497532 20.497205 20.497477 1.736528 1.733103 2.371817 2.369041 1.350894 1.402327 1.483125 1.935961 1.894074 1.458927 1.495725 1.630953 1.713125 1.603716 1.482115 1.449881 1.147772 1.211574 1.333792 1.010763 0.996295 1.058926 1.016928 1.067682 1.079190 1.102016 1.110421 1.176683 1.166718 1.063503 1.209007 1.156068 1.198488 1.238000 1.230207 1.261381 1.434611 1.310782 1.371171 1.192513 1.481564 1.406888 1.215684 1.351023 1.358136 1.254090 1.219429 1.119491 1.175636 1.056168 1.003632 1.596109 2.327218 2.327284 2.288892 2.289567 1.704961 1.719775 2.496467 2.512524 1.018898 1.081830 1.065143 0.916062 1.053875 1.044272 1.127212 1.380222 1.321802 1.231824 1.087746 1.244755 1.567600 1.088284 1.182442 1.175748 1.371184 1.280806 1.219616 1.213903 0.991246 1.054979 1.134683 1.155036 1.096216 1.072283 1.045307 1.398056 1.263585 1.259909 1.249489 1.252437 1.110061 1.167119 1.292229 1.255334 1.327682 1.322973 1.327709 1.444443 1.363376 1.368821 1.547717 1.483492 1.478703 1.358350 1.293550 1.421584 1.331407 1.287896 1.524400 1.556286 1.632910 1.361247 1.244305 1.116714 1.266577 1.358051 1.601171 1.481807 1.594250 1.694661 1.698517 1.468025 1.892724 2.167485 1.650560 1.820622 1.736378 2.115260 1.758787 2.166249 2.076883 2.413213 2.214670 2.214236 2.254057 2.226002 2.021755 2.174385 1.867713 2.048275 2.419174 2.497690 2.471499 2.537698 2.008130 1.714437 1.974340 1.562320 1.697528 2.318050 2.803993 2.702961 2.500875 2.222926 2.834126 3.163908 3.059861 3.098890 2.665308 2.509938 2.370222 2.672778 2.842070 2.898720 2.851772 2.998310 3.060002 2.959984 2.808574 3.048506 2.747469 2.883061 3.043125 2.992240 2.745947 3.059416 2.941235 2.948621 2.973585 2.928405 3.023725 2.946772 2.573437 2.776917 2.675045 2.581280 2.668403 2.722186 2.570862 2.661684 2.698430 2.625548 2.642319 2.690266 2.672067 2.583438 2.600585 2.651439 2.619801 2.594516 2.602104 2.649976 2.633398 2.679913 2.713024 2.815404 2.813579 2.971414 2.794133 2.933824 3.383137 3.613536 3.408979 3.019758 16.521996 16.529858 16.522459 16.529644 16.562370 16.563075 34.760166 34.760545 57.408184 57.405608 57.411939 57.405064 57.395223 57.402190 57.410630 57.404393 57.385611 57.387514 57.400817 57.391170 57.378211 57.374762 57.371683 80.071887 80.071774 561.706756 561.708025 1.612805489492D+03 PT5117.400S 2017-05-28T02:10:33.000+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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74380 1.22408 0.97354 1.01224 1.07901 0.92044 1.78848 1.79811 1.80234 0.22841 0.22785 0.22760 0.74292 0.86284 0.91562 0.64479 0.87400 0.95739 0.74380 1.22408 0.97354 1.01222 1.07898 0.92017 1.80026 1.78785 1.80082 0.22770 0.22848 0.22770 0.88990 0.73473 0.89664 0.91428 0.63581 0.92690 1.15938 0.83086 0.83368 0.74670 0.91682 0.90286 1.20612 0.05766 0.01797 0.38921 1.15937 0.83087 0.83352 0.74421 0.92141 0.90097 1.20412 0.04982 0.02614 0.39278 1.17427 0.81419 0.72492 0.60334 0.87003 0.90619 0.89748 0.05269 0.18690 0.17115 1.17426 0.81419 0.72514 0.60404 0.86808 0.90685 0.89920 0.05109 0.18607 0.17336 1.17426 0.81419 0.72512 0.60414 0.86939 0.90602 0.89849 0.05258 0.18303 0.17193 1.17426 0.81420 0.72384 0.60367 0.86936 0.90709 0.89822 0.05179 0.18079 0.16043 1.17426 0.81420 0.72401 0.60532 0.86841 0.90592 0.90057 0.05539 0.17825 0.16634 1.17426 0.81415 0.72633 0.59572 0.86293 0.91214 0.90109 0.04690 0.20452 0.16897 1.17426 0.81416 0.72621 0.59799 0.86319 0.90542 0.90713 0.05312 0.16989 0.16741 1.17429 0.81412 0.73231 0.62393 0.84390 0.91943 0.89337 0.04247 0.17531 0.18039 1.17430 0.81413 0.73290 0.61918 0.82496 0.92991 0.89724 0.02407 0.19307 0.19680 1.17431 0.81417 0.73613 0.59109 0.84931 0.87692 0.92636 0.11576 0.05730 0.17223 1.17429 0.81416 0.73460 0.60148 0.91312 0.84598 0.89760 0.10154 0.08137 0.13432 1.17424 0.81428 0.73568 0.68465 0.95622 0.81292 0.93288 0.24117 0.10074 0.20315 1.17424 0.81427 0.73574 0.68222 0.89130 0.86783 0.94262 0.17587 0.15807 0.20862 1.17434 0.81407 0.73446 0.76474 0.79932 0.88756 0.95893 0.12196 0.14856 0.23545 1.17434 0.81407 0.73330 0.77077 0.93052 0.78422 0.93154 0.22238 0.11882 0.18307 0.51960 0.27542 0.51948 0.27820 0.51929 0.27753 0.51939 0.27689 0.51932 0.27597 0.51939 0.27675 0.51950 0.28450 0.51966 0.28575 0.51943 0.28412 0.51939 0.28028 0.52094 0.27689 0.51651 0.26465 0.51630 0.26910 0.52115 0.27968 0.52247 0.26646 0.52068 0.27900 0.51978 0.26862 0.52158 0.28130 0.51861 0.26886 0.51724 0.25092 0.51884 0.24288 0.51750 0.27358 0.51679 0.25004 0.51798 0.28566 0.51807 0.24889 0.51915 0.25874 0.51798 0.28618 0.51680 0.24629 0.51195 0.20979 0.51765 0.21567 0.51724 0.21789 0.51180 0.20831 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-0.02663 -0.00946 0.00951 -0.00470 -0.00303 -0.00262 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74382 1.22405 0.97383 1.01259 1.07823 0.93031 1.78852 1.79722 1.80179 0.22897 0.22834 0.22802 0.73630 0.84636 0.90419 0.70532 0.88826 0.97490 0.74382 1.22405 0.97382 1.01263 1.07759 0.93083 1.80020 1.78564 1.80170 0.22813 0.22922 0.22804 0.88415 0.69932 0.90270 0.93783 0.65684 0.97939 1.15934 0.83101 0.82398 0.73587 0.90131 0.90083 1.22002 0.06761 0.03531 0.41797 1.15930 0.83106 0.82173 0.72511 0.91013 0.89068 1.22970 0.05087 0.04125 0.43328 1.17431 0.81421 0.72335 0.61969 0.86000 0.89886 0.89272 0.05239 0.17939 0.16932 1.17431 0.81421 0.72352 0.62019 0.85865 0.89954 0.89346 0.05126 0.17727 0.17451 1.17431 0.81421 0.72348 0.62034 0.85907 0.89839 0.89426 0.05144 0.17538 0.17452 1.17430 0.81423 0.72259 0.62159 0.86010 0.89880 0.89370 0.05357 0.17311 0.15801 1.17430 0.81422 0.72238 0.62321 0.85843 0.89901 0.89556 0.05061 0.17075 0.16180 1.17429 0.81419 0.72476 0.61296 0.85667 0.90295 0.89874 0.04691 0.19025 0.17133 1.17430 0.81418 0.72495 0.61595 0.85697 0.89789 0.90168 0.04588 0.16357 0.17412 1.17436 0.81417 0.73181 0.63441 0.82903 0.90453 0.88609 0.04017 0.17391 0.18118 1.17437 0.81419 0.73239 0.63241 0.80089 0.91836 0.89816 0.02286 0.19122 0.20266 1.17435 0.81423 0.73616 0.60572 0.83313 0.88986 0.90597 0.10070 0.10137 0.15294 1.17434 0.81425 0.73506 0.61341 0.94464 0.80635 0.88291 0.18689 0.05076 0.11083 1.17429 0.81436 0.73429 0.69593 0.95241 0.79018 0.93365 0.23656 0.09082 0.21583 1.17430 0.81435 0.73523 0.69159 0.86807 0.87046 0.93497 0.16435 0.16293 0.22308 1.17455 0.81402 0.74228 0.75802 0.76075 0.86530 0.93545 0.15682 0.16737 0.19106 1.17457 0.81399 0.74411 0.75611 0.93478 0.70152 0.92058 0.26718 0.11087 0.14756 0.51382 0.29275 0.51381 0.29092 0.51386 0.28760 0.51370 0.29294 0.51382 0.28875 0.51366 0.29237 0.51343 0.29620 0.51374 0.29389 0.51360 0.29519 0.51338 0.29680 0.51547 0.28516 0.51192 0.27525 0.51237 0.27605 0.51509 0.28892 0.51765 0.27181 0.51159 0.30019 0.51608 0.27414 0.51247 0.29786 0.51172 0.26752 0.51418 0.25892 0.51435 0.25624 0.51256 0.25798 0.51361 0.25954 0.50927 0.29604 0.51467 0.25325 0.51395 0.26128 0.50984 0.29045 0.51362 0.25492 0.51040 0.21889 0.51266 0.22470 0.51159 0.22764 0.51114 0.21455 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 Cl Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.091019 -0.095900 -0.093240 -0.093120 -0.384252 -0.386930 -0.385414 -0.370002 -0.370289 -0.393063 -0.369487 -0.369656 -0.387512 -0.314431 -0.319430 -0.638327 -0.639323 -0.565611 -0.571276 0.193428 0.195265 0.198538 0.193358 0.197430 0.193976 0.190367 0.192368 0.191209 0.189816 0.199366 0.212833 0.211586 0.195991 0.210544 0.188223 0.209786 0.189670 0.220766 0.226900 0.229417 0.229461 0.226851 0.194682 0.232083 0.224764 0.199718 0.231461 0.270708 0.262641 0.260773 0.274305 0.00000 4.81638096e-01 -3.95778567e-01 -5.02232928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2242 -1.0060 -1.2765 2.0348 -184.6248 -141.7846 -135.2670 -40.4138 -0.6019 -1.5013 -30.7326 12.1075 18.6251 -40.4138 -0.6019 -1.5013 330.4463 -46.1551 -17.2290 -30.5888 -29.2751 -67.6632 11.9160 -8.7821 -12.4013 -13.2843 -36099.4660 -1903.8733 -445.3524 -3634.5545 92.7752 -933.2826 -93.8188 15.7284 -81.2112 -5980.7460 -5152.3285 -404.2263 -53.1853 -26.6248 -212.2433 0 -1619.2363293 8.745E-9 7.824E-6 -22.8489657,9.0016327,13.847333,-30.0466773,-0.447483,-1.1162102 C01 [X(C15H32Cl2N2)] 0.4816381 -0.3957786 -0.5022329 @ 0.000019336 0.000013118 0.000001122 -0.000005279 -0.000019700 0.000009078 0.000007367 0.000008760 0.000028452 -0.000010104 -0.000012802 0.000016563 0.000004026 0.000006467 0.000010001 -0.000000314 -0.000005975 -0.000007199 -0.000006477 -0.000007316 -0.000007706 -0.000006046 0.000002272 0.000002366 0.000009995 0.000003738 0.000005898 0.000007167 0.000001610 0.000000142 -0.000007957 0.000002134 -0.000003657 0.000016805 -0.000011284 0.000004083 -0.000005455 -0.000001198 0.000002016 -0.000019571 -0.000005323 -0.000011700 0.000007774 0.000026122 -0.000012441 -0.000005798 0.000021219 0.000002561 0.000009947 -0.000016284 -0.000001101 -0.000032151 -0.000019567 -0.000004929 0.000009891 0.000021790 0.000002942 0.000000916 0.000000352 -0.000006055 -0.000002300 -0.000002261 -0.000002237 -0.000000439 -0.000000425 0.000003050 0.000001175 0.000004493 0.000002795 0.000000381 -0.000001223 0.000002330 0.000001117 0.000004053 0.000002816 0.000001317 0.000002152 -0.000003054 -0.000000751 -0.000000129 -0.000001559 -0.000002230 -0.000002536 -0.000002324 0.000000716 -0.000000064 -0.000006199 -0.000002490 0.000005234 0.000002211 -0.000002508 0.000000567 0.000001403 0.000001010 -0.000003756 -0.000001123 -0.000000418 0.000001198 0.000002320 -0.000003118 0.000000433 -0.000002737 0.000001292 0.000007068 -0.000005424 0.000003421 -0.000006170 0.000000956 -0.000001147 -0.000000356 -0.000010018 0.000000669 0.000002855 -0.000006776 0.000003261 0.000003996 0.000007345 -0.000006040 -0.000007012 0.000001825 0.000001949 -0.000004135 0.000002992 0.000000892 -0.000001063 0.000003723 -0.000000602 0.000005640 -0.000003813 0.000007568 -0.000003885 -0.000002378 -0.000003080 0.000002713 -0.000005272 -0.000001437 -0.000003019 -0.000007671 -0.000003392 -0.000003466 -0.000003167 0.000005607 0.000006048 -0.000001054 0.000003039 0.000001910 -0.000000383 0.000001736 -0.000012264 0.000000983 0.000000728 -0.000004729 0.000000004 279.07989999999984 AuxInfo=1/0/N:16,17,5,6,7,8,9,10,11,18,19,12,13,14,15,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:51ClClNNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3s10;s4s11;s3;s4;s3;s4;s1s14;s2s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000058982 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C15H32Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.07989999999984 0 1 AuxInfo=1/0/N:16,17,5,6,7,8,9,10,11,18,19,12,13,14,15,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:51ClClNNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3s10;s4s11;s3;s4;s3;s4;s1s14;s2s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11256.inp" -scrdir="/scratch/" chk=000058982-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 000058982 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000044 0.102304 0.023903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.890019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.9355281978 270 608 270 85 85 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 51 51 51 1.00e+00 60 F C15H32Cl2N2 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 0 279.07989999999984 AuxInfo=1/0/N:16,17,5,6,7,8,9,10,11,18,19,12,13,14,15,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:51ClClNNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3s10;s4s11;s3;s4;s3;s4;s1s14;s2s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6822018 0.0411719 0.0393893 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= 17391 NPrTT= 83114 LenC2= 11830 LenP2D= 35561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.20D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 234 235 235 235 235 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1618.83169391165 -1618.94375282660 -0.112058914954 -1619.21465334599 -0.270900519390 -1619.22101163752 -0.006358291526 -1619.23593905980 -0.014927422281 -1619.23601317632 -0.000074116522 -1619.23603668569 -0.000023509374 -1619.23632002206 -0.000283336367 -1619.23632020361 -0.000000181546 -1619.23632020466 -0.000000001053 -1619.23632033802 -0.000000133364 -1619.23632033977 -0.000000001751 -1619.23632033989 -0.000000000120 -1619.23632033994 -0.000000000043 -1619.23632034 14 1.612805462157e+03 -6.836859202492e+03 2.090881891797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441573. IVT= 241048 IEndB= 241048 NGot= 939524096 MDV= 270033644 LenX= 270033644 LenY= 269960303 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679215474. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.94D+02 4.30D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.08D+01 1.03D+00. 153 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 9.05D-02 4.28D-02. 152 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.63D-05 3.10D-04. 61 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 6.44D-10 1.50D-06. 3 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.46D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 675 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.567 -17.613 197.291 -1.258 0.923 152.330 317.318 -40.907 323.289 -2.152 6.388 258.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3502.400S 2017-05-28T02:25:19.000+02:00 -100.67645 -100.67483 -13.99772 -13.99759 -9.94731 -9.94616 -9.93116 -9.93086 -9.92409 -9.92319 -9.91911 -9.91687 -9.89361 -9.89337 -9.89298 -9.89215 -9.89101 -9.89090 -9.89037 -9.15509 -9.15346 -6.98055 -6.97884 -6.96742 -6.96721 -6.96584 -6.96563 -0.84428 -0.84418 -0.75718 -0.75518 -0.73502 -0.71803 -0.69062 -0.66765 -0.66442 -0.65365 -0.62362 -0.59697 -0.57784 -0.56180 -0.54080 -0.52054 -0.51978 -0.51534 -0.51181 -0.44541 -0.44086 -0.43824 -0.43582 -0.42568 -0.41683 -0.40730 -0.39982 -0.39416 -0.39052 -0.38318 -0.36998 -0.36613 -0.36374 -0.35565 -0.35171 -0.34989 -0.34621 -0.34179 -0.33165 -0.32774 -0.32479 -0.32039 -0.31637 -0.30935 -0.30377 -0.30207 -0.29282 -0.28712 -0.28310 -0.27966 -0.27701 -0.26543 -0.24496 -0.24417 -0.24321 -0.24218 -0.16913 -0.16803 -0.01888 -0.01727 0.06945 0.07321 0.07819 0.07933 0.08129 0.08595 0.08820 0.09683 0.10226 0.10402 0.11023 0.11273 0.12021 0.12350 0.12690 0.12928 0.13179 0.14238 0.14280 0.14630 0.14776 0.15316 0.15727 0.15897 0.16282 0.16542 0.16893 0.17378 0.17629 0.17899 0.18656 0.18894 0.19168 0.19343 0.19924 0.20142 0.20560 0.20881 0.21170 0.21891 0.22253 0.22351 0.23096 0.23246 0.23762 0.23882 0.24343 0.24813 0.25912 0.26658 0.27168 0.27697 0.28214 0.29480 0.29936 0.30161 0.30635 0.31241 0.31827 0.32830 0.33218 0.33656 0.34226 0.35110 0.35440 0.36207 0.36412 0.37073 0.37258 0.38456 0.38649 0.39658 0.40075 0.40677 0.41415 0.42162 0.42701 0.43992 0.44931 0.45903 0.46939 0.47407 0.48369 0.49931 0.50119 0.51132 0.51999 0.52995 0.53522 0.55413 0.56397 0.58058 0.61840 0.63378 0.68315 0.69570 0.70464 0.71594 0.72245 0.72331 0.75391 0.78388 0.78998 0.82322 0.83368 0.84378 0.85565 0.86116 0.86976 0.88220 0.88874 0.91583 0.92957 0.93486 0.94753 0.95146 0.96315 0.97189 0.97402 0.98558 0.99497 1.00311 1.01116 1.02157 1.03270 1.04139 1.04525 1.07000 1.07809 1.07914 1.08261 1.09209 1.10398 1.10890 1.12030 1.12968 1.13081 1.14626 1.15545 1.16592 1.17351 1.17591 1.19314 1.19522 1.21003 1.22560 1.24775 1.29316 1.30812 1.33805 1.36508 1.39853 1.43438 1.48296 1.53323 1.57260 5.91510 5.91689 5.91693 5.91797 5.93452 5.93602 8.66891 8.66994 22.46744 22.48592 22.50258 22.53180 22.55091 22.56246 22.58226 22.60708 22.61593 22.62187 22.63713 22.66370 22.68184 22.68719 22.68853 31.52474 31.52828 217.54228 217.54344 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 Cl Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.091017 -0.095911 -0.093244 -0.093188 -0.384162 -0.386948 -0.385461 -0.369918 -0.370181 -0.393076 -0.369576 -0.369688 -0.387549 -0.314330 -0.319185 -0.638401 -0.639315 -0.565630 -0.571359 0.193402 0.195234 0.198539 0.193349 0.197437 0.193974 0.190340 0.192336 0.191174 0.189791 0.199367 0.212846 0.211611 0.196002 0.210536 0.188236 0.209811 0.189694 0.220756 0.226887 0.229368 0.229416 0.226871 0.194675 0.232096 0.224757 0.199718 0.231463 0.270707 0.262640 0.260777 0.274328 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 Cl Cl N N C C C C C C C C C C C C C C C -0.091017 -0.095911 -0.093244 -0.093188 0.004474 0.004940 0.005949 0.012759 0.010784 0.019138 0.038037 0.029084 0.011956 0.133313 0.139599 0.015242 0.016623 -0.032282 -0.036254 0.00000 -4.62199886e-01 -4.70883528e-01 4.53628309e-01 2.56566770e+02 -1.76130878e+01 1.97290511e+02 -1.25793532e+00 9.23060722e-01 1.52329818e+02 -11.7547 -1.4123 -0.0011 0.0014 0.0020 2.2809 8.0105 11.2554 14.5121 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6001 9.5841 13.8175 24.3925 29.8732 38.4098 50.7349 67.1914 78.2722 85.4252 89.5854 93.2996 106.9348 123.9606 132.8404 138.5133 145.4843 153.5225 167.7650 173.1320 208.6365 221.8390 233.7436 255.0639 276.0071 304.5403 340.3845 353.9390 377.2258 405.6864 414.3088 456.7346 477.5503 501.6741 524.1774 641.0441 651.7962 718.5747 725.4829 739.8145 765.3548 768.7363 775.8024 812.4536 820.9666 823.8170 874.4079 943.6951 982.2958 986.4550 995.0975 1001.9251 1007.6737 1016.6437 1030.6933 1042.0923 1054.0697 1062.9957 1069.2046 1075.9140 1078.0461 1080.1210 1088.9529 1096.0054 1099.4350 1102.0118 1104.9120 1137.1457 1139.5959 1192.9383 1196.2436 1221.1792 1221.4907 1235.0151 1238.4923 1248.3167 1249.7479 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