Gaussian 09 GINC-KIMIK2024 CBGUSER 000068998 EM64L-G09RevD.01 3-Jun-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 355.71189999999973 0 1 AuxInfo=1/0/N:24,25,26,27,22,23,14,21,9,11,10,12,17,19,18,20,6,7,15,16,8,13,5,1,3,4,2/E:(1,2,3,4)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:52ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s7;s6;s7;s1s8;s8;s3;s4;s9s15;s10s16;s11s15;s12s16;s13;s14;s21s22;s3;s3;s4;s4;s9;s10;s11;s12;s14;s2;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26600.inp" -scrdir="/scratch/" chk=000068998.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 000068998 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 13 5 33 15 24 25 16 26 27 6 7 8 9 11 10 12 13 14 17 28 18 29 19 30 20 31 21 22 32 17 19 18 20 34 35 36 37 23 38 23 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.7259 1.4642 0.9714 1.4104 1.4494 1.4494 1.4104 1.4493 1.4495 1.4912 1.5654 1.5667 1.3949 1.3948 1.3593 1.3593 1.3584 1.3621 1.3948 1.0865 1.3949 1.0807 1.3948 1.0863 1.3949 1.084 1.3949 1.3948 1.0803 1.3949 1.3948 1.3948 1.3948 1.0863 1.0864 1.0863 1.0863 1.3948 1.0871 1.3949 1.0861 1.0861 1.0949 1.0958 1.0959 1.0959 1.0959 1.0951 1.0958 1.0959 1.0951 1.0951 1.0958 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 15 24 16 16 26 2 2 2 6 6 7 5 5 9 5 5 10 5 5 13 6 6 17 7 7 18 6 6 19 7 7 20 1 1 8 8 8 22 3 3 17 4 4 18 9 9 15 10 10 16 11 11 15 12 12 16 13 13 23 14 14 23 21 21 22 3 3 3 41 41 42 3 3 3 44 44 45 4 4 4 47 47 48 4 4 4 50 50 51 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 33 24 25 25 26 27 27 6 7 8 7 8 8 9 11 11 10 12 12 13 14 14 17 28 28 18 29 29 19 30 30 20 31 31 8 21 21 22 32 32 17 19 19 18 20 20 15 34 34 16 35 35 15 36 36 16 37 37 23 38 38 23 39 39 22 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 110.2578 120.4225 120.4185 119.1559 120.4207 120.421 119.1552 107.0791 103.1912 105.6764 113.9476 115.292 110.4989 120.0069 120.0064 119.9867 117.298 117.2983 125.4037 119.0577 115.681 125.2613 120.0044 121.6883 118.3024 117.2971 125.363 117.3288 120.0103 122.1933 117.7896 117.3031 124.1987 118.4884 123.8935 118.7007 117.4058 117.3361 127.3001 115.328 120.0212 119.9839 119.9949 120.0249 119.9767 119.9984 120.0028 118.1497 121.8415 120.0031 118.1823 121.8075 120.0009 118.1283 121.8688 119.9945 118.1199 121.884 119.9988 120.908 119.0932 119.9896 120.0862 119.9225 120.0085 120.0059 119.9856 110.7577 111.1586 111.4671 107.4713 109.1343 106.6819 111.1164 111.5031 110.7663 106.6507 107.4823 109.1505 111.1575 111.4712 110.756 106.6823 107.4678 109.1359 110.765 111.1241 111.4938 107.4824 109.1563 106.6482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 24 24 25 25 15 15 15 25 25 25 15 15 15 24 24 24 26 26 27 27 16 16 16 27 27 27 16 16 16 26 26 26 2 2 7 7 8 8 2 2 6 6 8 8 2 2 6 6 7 7 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 5 5 14 14 5 5 13 13 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 1 1 8 8 8 8 32 32 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 13 13 38 38 14 14 39 39 2 2 2 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 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 5 5 5 15 15 15 15 24 24 24 24 24 24 25 25 25 25 25 25 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 6 7 8 17 19 17 19 41 42 43 41 42 43 44 45 46 44 45 46 18 20 18 20 47 48 49 47 48 49 50 51 52 50 51 52 9 11 9 11 9 11 10 12 10 12 10 12 13 14 13 14 13 14 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 1 21 1 21 22 32 22 32 15 34 15 34 16 35 16 35 15 36 15 36 16 37 16 37 23 38 23 38 23 39 23 39 9 34 9 34 11 36 11 36 10 35 10 35 12 37 12 37 22 40 22 40 21 40 21 40 131.0244 -108.4351 7.6276 29.9978 -150.0058 -150.6429 29.3535 -79.4495 161.1457 42.267 101.1831 -18.2217 -137.1004 161.0324 42.1972 -79.5709 -19.6001 -138.4354 99.7966 30.0029 -150.0024 -150.6467 29.3479 161.1438 42.2626 -79.4576 -18.2147 -137.0959 101.1838 -79.5705 161.0286 42.1976 99.7881 -19.6129 -138.4439 -156.5593 23.4185 90.0081 -90.0141 -39.3128 140.6649 -145.74 34.2566 -30.008 149.9886 101.6836 -78.3198 58.0133 -121.9656 -60.0204 120.0007 168.9883 -10.9905 179.9858 -0.8316 0.008 179.1906 -179.9895 0.9778 -0.0117 -179.0444 179.9916 -1.2517 -0.0048 178.752 -179.996 1.1653 0.0003 -178.8384 0.0311 -179.9755 -179.9923 0.0012 179.9812 -2.3131 0.0039 177.7095 0.0034 179.1286 -179.2066 -0.0814 0.0093 179.0521 -178.8495 0.1933 0.004 179.5 179.0787 -1.4253 -0.0004 179.5521 178.9068 -1.5406 179.9865 0.0259 -0.0073 -179.9679 -0.0027 179.5195 -177.9837 1.5386 179.9853 0.8932 -0.0111 -179.1032 -179.989 0.5344 0.0074 -179.4692 179.985 0.9779 -0.0096 -179.0168 -179.9896 0.4752 0.0051 -179.5302 0.0084 -179.8886 179.9697 0.0728 -0.0032 179.8937 -179.5263 0.3707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 312 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 52 52 52 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= 23436 NPrTT= 118011 LenC2= 19535 LenP2D= 59352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.35D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00353 0.00512 0.00824 0.00981 0.01039 0.01040 0.01064 0.01166 0.01168 0.01546 0.01558 0.01616 0.01631 0.01762 0.01964 0.01973 0.02094 0.02134 0.02150 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02162 0.02164 0.02174 0.02199 0.02255 0.02265 0.02366 0.02374 0.02429 0.02497 0.02566 0.03608 0.06837 0.07224 0.07229 0.07233 0.07267 0.07354 0.07513 0.07517 0.07523 0.09147 0.09960 0.14803 0.15613 0.15884 0.15908 0.15970 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16013 0.16020 0.16030 0.16041 0.16588 0.17293 0.19134 0.20061 0.21202 0.22004 0.22007 0.22054 0.22222 0.22970 0.22983 0.23535 0.24015 0.24421 0.24650 0.24988 0.24997 0.25003 0.25072 0.25203 0.26199 0.27417 0.29618 0.30534 0.30749 0.33497 0.34037 0.34136 0.34138 0.34140 0.34144 0.34149 0.34150 0.34197 0.34223 0.34233 0.34241 0.34249 0.35149 0.35215 0.35234 0.35241 0.35244 0.35250 0.35264 0.35265 0.35352 0.35571 0.35890 0.35986 0.36486 0.38302 0.38324 0.38338 0.39012 0.40882 0.42118 0.42518 0.42665 0.43466 0.43707 0.43958 0.44436 0.45596 0.45800 0.46365 0.46468 0.46490 0.46526 0.46698 0.47172 0.48891 0.51328 0.52134 0.53176 0.54109 0.55888 RFO step: Lambda=-2.23110601D-07. 1 2 3 0.00151636 0.00000147 0.00000000 0.00000075 0.00000010 0.00000010 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 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 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 3.49368 2.81841 1.88034 2.64785 2.77055 2.77187 2.64841 2.77074 2.77157 2.91291 2.91062 2.94593 2.67266 2.67944 2.67316 2.67808 2.68018 2.68504 2.66217 2.07159 2.66240 2.07018 2.65571 2.06991 2.65769 2.06719 2.65879 2.66755 2.06674 2.70198 2.70671 2.70339 2.70614 2.06688 2.06696 2.06710 2.06713 2.66967 2.06716 2.66652 2.06973 2.06953 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2.09896 2.08117 2.09001 2.11200 1.95264 1.91108 1.95354 1.88130 1.88024 1.88227 1.90983 1.95338 1.95372 1.88182 1.88239 1.87994 1.91093 1.95463 1.95157 1.88261 1.88187 1.87949 1.95374 1.91018 1.95293 1.88261 1.87979 1.88185 0.96442 3.04521 -1.16324 0.01171 -3.12941 3.12699 -0.01412 -1.06292 3.13570 1.04937 2.10495 0.02039 -2.06594 -3.13527 1.06307 -1.04950 -0.02001 -2.10485 2.06577 0.00357 -3.13415 3.12501 -0.01271 -3.13337 1.06246 -1.04888 0.02837 -2.05898 2.11286 -1.05033 -3.13662 1.06173 2.07110 -0.01519 -2.10003 -2.54482 0.65119 1.73899 -1.34818 -0.44582 2.75020 -2.58238 0.59958 -0.51888 2.66308 1.66287 -1.43835 0.96623 -2.17284 -1.14661 1.99751 2.95425 -0.18482 -3.10378 0.04867 -0.01581 3.13664 3.10805 -0.03460 0.01785 -3.12480 -3.10277 0.05355 -0.00063 -3.12749 3.10938 -0.05672 0.00638 3.12346 0.01109 -3.13340 -3.13291 0.00579 3.13599 -0.00376 -0.00327 3.14016 0.00311 -3.13298 3.13398 -0.00211 -0.00178 -3.13298 3.12518 -0.00602 -0.00719 3.13469 3.13547 -0.00584 -0.00977 3.12843 -3.12656 0.01164 3.13425 -0.00728 -0.00462 3.13703 -0.00030 -3.14061 3.13943 -0.00089 -3.13327 0.00272 0.00786 -3.13933 3.13528 -0.00660 -0.00586 3.13545 -3.13923 -0.00820 -0.00136 3.12966 -3.13829 0.00674 0.00702 -3.13112 0.00065 3.14096 -3.14101 -0.00069 0.00169 -3.13861 -3.14119 0.00170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000019 0.005485 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.730229e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 13 5 33 15 24 25 16 26 27 6 7 8 9 11 10 12 13 14 17 28 18 29 19 30 20 31 21 22 32 17 19 18 20 34 35 36 37 23 38 23 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.8488 1.4914 0.995 1.4012 1.4661 1.4668 1.4015 1.4662 1.4667 1.5414 1.5402 1.5589 1.4143 1.4179 1.4146 1.4172 1.4183 1.4209 1.4088 1.0962 1.4089 1.0955 1.4053 1.0953 1.4064 1.0939 1.407 1.4116 1.0937 1.4298 1.4323 1.4306 1.432 1.0937 1.0938 1.0939 1.0939 1.4127 1.0939 1.4111 1.0953 1.0951 1.1098 1.1017 1.11 1.1018 1.1097 1.1099 1.1018 1.1102 1.1098 1.1099 1.1018 1.1098 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 15 15 24 16 16 26 2 2 2 6 6 7 5 5 9 5 5 10 5 5 13 6 6 17 7 7 18 6 6 19 7 7 20 1 1 8 8 8 22 3 3 17 4 4 18 9 9 15 10 10 16 11 11 15 12 12 16 13 13 23 14 14 23 21 21 22 3 3 3 41 41 42 3 3 3 44 44 45 4 4 4 47 47 48 4 4 4 50 50 51 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 33 24 25 25 26 27 27 6 7 8 7 8 8 9 11 11 10 12 12 13 14 14 17 28 28 18 29 29 19 30 30 20 31 31 8 21 21 22 32 32 17 19 19 18 20 20 15 34 34 16 35 35 15 36 36 16 37 37 23 38 38 23 39 39 22 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 107.3894 119.9176 120.0873 119.9772 119.9425 120.0373 120.0101 109.8755 103.8747 108.5542 111.3415 111.2872 111.6138 123.1993 119.1434 117.5876 122.1628 120.0982 117.7002 123.7127 120.9013 115.3858 121.6586 119.8489 118.4897 121.5991 119.5325 118.8631 121.6312 118.5745 119.7942 121.5567 118.6022 119.8262 121.4116 114.9197 123.6685 122.4282 117.9573 119.6144 121.3863 121.3258 117.2879 121.3553 121.3564 117.2879 120.8936 118.6741 120.4315 120.8975 118.7292 120.3706 120.9325 118.807 120.2605 120.9566 118.7472 120.296 119.1483 119.8751 120.9766 120.1273 119.6098 120.2628 119.2412 119.7488 121.01 111.8754 109.4984 111.9235 107.7998 107.7314 107.8431 109.4239 111.9221 111.9341 107.8203 107.8578 107.7139 109.4871 111.9895 111.8116 107.8637 107.8325 107.6889 111.9399 109.4434 111.8872 107.8744 107.7065 107.822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 24 24 25 25 15 15 15 25 25 25 15 15 15 24 24 24 26 26 27 27 16 16 16 27 27 27 16 16 16 26 26 26 2 2 7 7 8 8 2 2 6 6 8 8 2 2 6 6 7 7 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 5 5 14 14 5 5 13 13 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 1 1 8 8 8 8 32 32 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 13 13 38 38 14 14 39 2 2 2 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 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 5 5 5 15 15 15 15 24 24 24 24 24 24 25 25 25 25 25 25 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 6 7 8 17 19 17 19 41 42 43 41 42 43 44 45 46 44 45 46 18 20 18 20 47 48 49 47 48 49 50 51 52 50 51 52 9 11 9 11 9 11 10 12 10 12 10 12 13 14 13 14 13 14 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 1 21 1 21 22 32 22 32 15 34 15 34 16 35 16 35 15 36 15 36 16 37 16 37 23 38 23 38 23 39 23 39 9 34 9 34 11 36 11 36 10 35 10 35 12 37 12 37 22 40 22 40 21 40 21 55.3101 174.513 -66.597 0.6778 -179.3029 179.143 -0.8377 -60.9471 179.606 60.0745 120.586 1.1391 -118.3924 -179.5691 60.978 -60.0618 -1.1049 -120.5577 118.4025 0.2108 -179.5602 179.054 -0.717 -179.5152 60.893 -60.0753 1.6413 -117.9505 121.0812 -60.2019 -179.7466 60.8076 118.6405 -0.9042 -120.35 -145.7174 37.3962 99.7626 -77.1238 -25.4533 157.6603 -147.937 34.3834 -29.7411 152.5793 95.2924 -82.3872 55.4127 -124.4662 -65.6285 114.4926 169.3078 -10.571 -177.8437 2.7749 -0.9119 179.7067 178.0847 -1.9892 1.0241 -179.0498 -177.7601 3.0876 -0.0275 -179.1798 178.134 -3.2744 0.3525 178.9441 0.6078 -179.5667 -179.5072 0.3182 179.7114 -0.186 -0.177 179.9256 0.1831 -179.5049 179.5727 -0.1153 -0.0965 -179.4975 179.0613 -0.3397 -0.408 179.6033 179.6667 -0.322 -0.557 179.2367 -179.1317 0.662 179.5756 -0.4151 -0.2602 179.7492 -0.0155 -179.9457 179.8803 -0.0499 -179.5304 0.1521 0.451 -179.8665 179.6408 -0.3707 -0.3406 179.6479 -179.8734 -0.4822 -0.0934 179.2978 -179.8063 0.4032 0.4137 -179.3768 0.0454 179.9642 -179.9641 -0.0453 0.0857 -179.8321 -179.9847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 355.71189999999973 AuxInfo=1/0/N:24,25,26,27,22,23,14,21,9,11,10,12,17,19,18,20,6,7,15,16,8,13,5,1,3,4,2/E:(1,2,3,4)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:52ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s7;s6;s7;s1s8;s8;s3;s4;s9s15;s10s16;s11s15;s12s16;s13;s14;s21s22;s3;s3;s4;s4;s9;s10;s11;s12;s14;s2;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2126807 0.1242372 0.0892592 -9.94977 -9.92309 -9.91961 -9.91393 -9.91302 -9.91251 -9.91108 -9.91085 -9.90987 -9.90729 -9.90194 -9.89929 -9.88039 -9.88033 -9.87990 -9.87889 -9.87885 -9.87785 -9.87729 -9.87680 -9.87474 -9.87437 -9.18159 -7.00714 -6.99366 -6.99240 -0.92622 -0.85357 -0.85060 -0.82931 -0.77786 -0.76986 -0.76069 -0.71079 -0.68099 -0.67274 -0.67120 -0.66671 -0.66602 -0.64940 -0.64535 -0.61639 -0.58438 -0.56634 -0.55333 -0.54185 -0.53917 -0.52764 -0.50866 -0.49769 -0.47700 -0.46858 -0.45987 -0.43887 -0.43382 -0.42500 -0.41417 -0.41115 -0.40672 -0.40542 -0.40340 -0.39329 -0.38981 -0.38825 -0.38346 -0.37904 -0.37064 -0.36388 -0.35960 -0.35574 -0.35343 -0.35229 -0.34578 -0.34087 -0.33110 -0.32744 -0.32685 -0.32415 -0.31282 -0.31075 -0.30318 -0.29592 -0.29329 -0.28894 -0.28656 -0.26877 -0.26032 -0.23643 -0.22922 -0.22055 -0.21621 -0.21320 -0.20643 -0.19590 -0.14672 -0.14179 -0.04453 -0.03692 -0.01938 -0.01339 -0.00403 -0.00003 0.02414 0.07082 0.09030 0.09310 0.09396 0.09694 0.10017 0.10460 0.10542 0.10729 0.11272 0.11916 0.12089 0.12508 0.13498 0.13953 0.14542 0.14706 0.14954 0.15289 0.15306 0.15489 0.15767 0.16261 0.16576 0.16802 0.17247 0.17697 0.18412 0.18596 0.18912 0.19956 0.20395 0.21388 0.22299 0.22633 0.22785 0.22986 0.23466 0.23726 0.24440 0.24887 0.25103 0.25247 0.25681 0.26190 0.27066 0.27326 0.27917 0.28823 0.29130 0.30144 0.30283 0.30738 0.31514 0.32482 0.32909 0.33260 0.33565 0.33854 0.33987 0.34532 0.35248 0.35337 0.35591 0.36201 0.36433 0.36442 0.36766 0.37294 0.37606 0.38016 0.38386 0.38910 0.39755 0.40278 0.40960 0.41020 0.41628 0.41807 0.41981 0.42613 0.43077 0.43924 0.44081 0.44650 0.45475 0.45875 0.46190 0.47005 0.47708 0.47950 0.48893 0.49753 0.49859 0.51277 0.51617 0.52885 0.53603 0.54786 0.55307 0.55731 0.55996 0.56950 0.57585 0.58421 0.59243 0.60644 0.62815 0.62982 0.63952 0.65493 0.65783 0.66470 0.66914 0.67991 0.68585 0.69881 0.69945 0.70785 0.71172 0.71899 0.72611 0.73038 0.74156 0.75983 0.76476 0.76775 0.77995 0.79404 0.79901 0.81418 0.83212 0.84440 0.87056 0.87607 0.89305 0.90102 0.90957 0.91358 0.91633 0.92610 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -1.3127 -0.6215 -2.4956 2.8874 -134.5462 -147.0324 -164.2340 -4.5861 -1.7509 0.1293 14.0580 1.5718 -15.6298 -4.5861 -1.7509 0.1293 -66.9244 0.1215 -19.9535 -9.7063 -107.0856 -29.2538 -10.3271 -2.6090 -24.2031 -9.2184 -8669.0895 -4987.3448 -1210.3034 -141.8253 -140.4641 -59.6858 -176.8342 -51.6809 -74.9094 -2252.0012 -1825.9738 -1072.1549 16.9881 47.4960 -84.9413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.71189999999973 AuxInfo=1/0/N:24,25,26,27,22,23,14,21,9,11,10,12,17,19,18,20,6,7,15,16,8,13,5,1,3,4,2/E:(1,2,3,4)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:52ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s7;s6;s7;s1s8;s8;s3;s4;s9s15;s10s16;s11s15;s12s16;s13;s14;s21s22;s3;s3;s4;s4;s9;s10;s11;s12;s14;s2;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1955583 0.1203586 0.0863677 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= 308 310 310 310 310 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 23436 NPrTT= 118011 LenC2= 19364 LenP2D= 58572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.39D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 308 310 311 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1534.11875850189 -1534.26706680701 -0.148308305117 -1534.56167593818 -0.294609131167 -1534.57988488524 -0.018208947063 -1534.61024187123 -0.030356985995 -1534.61290428334 -0.002662412102 -1534.61309062591 -0.000186342579 -1534.61312622586 -0.000035599942 -1534.61313121896 -0.000004993100 -1534.61331911623 -0.000187897278 -1534.61333475306 -0.000015636824 -1534.61333412937 0.000000623686 -1534.61333490412 -0.000000774743 -1534.61333491702 -0.000000012899 -1534.61333491750 -0.000000000487 -1534.61333491759 -0.000000000085 -1534.61333491757 0.000000000014 -1534.61333492 17 1.529854800118e+03 -8.797886392679e+03 3.131916492293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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. -5.16444820e-01 -2.44518257e-01 -9.81834199e-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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035352896 -0.002517245 0.024517235 0.004703673 -0.011186888 0.023092071 -0.003004534 0.001885981 0.000333907 0.002444141 0.001886350 0.000454020 -0.030653793 0.014402950 0.009752059 -0.006729990 0.009043260 -0.002975112 0.083447376 0.035201847 0.007755575 -0.001378714 -0.092462482 0.025780202 0.005125393 -0.002461863 -0.006435721 -0.020118257 -0.030199022 -0.023768758 0.003528251 -0.012240559 0.006686089 -0.041205242 -0.000011020 0.010563794 -0.001917783 0.042064132 -0.019123661 -0.023005272 0.031159262 -0.034278270 0.031761418 -0.019213581 -0.007982268 -0.031821638 -0.020254381 -0.007015977 -0.005121472 0.012463119 -0.014704719 0.012623161 -0.011741535 -0.013423360 -0.010812807 -0.002700800 0.016028881 -0.005849015 0.017584701 0.014999612 0.010360758 0.015706829 0.001220948 -0.010357774 0.007381705 -0.010316935 -0.001980661 0.009394260 -0.004972790 -0.000581875 -0.001763965 -0.003331426 0.002665379 0.000600463 0.003004053 -0.000386901 -0.000197464 -0.003933464 -0.001210520 -0.001391439 0.003572743 -0.004280290 0.005484013 -0.002596310 0.010130787 0.002341619 0.000412192 -0.004908857 0.005613385 0.002567302 0.005539259 0.002246560 0.003633440 0.000317743 -0.011932671 0.006232784 -0.001937787 0.013434504 0.004594294 0.004821120 -0.001899327 -0.004226166 -0.004094159 -0.004938102 -0.003234746 0.004641621 -0.003869189 0.001964628 -0.006831435 -0.001775502 0.001229259 0.004963201 0.002687966 0.002361328 -0.004793584 0.001827093 -0.004269282 0.000667501 0.006041471 -0.002140894 0.000688217 0.000786027 -0.013172024 0.003735464 -0.003877668 0.002408045 -0.000994549 0.007254113 -0.000770306 0.003894827 -0.001020416 -0.004242169 -0.006382379 -0.002403152 0.002568798 0.003845332 -0.003577822 0.012013713 -0.005634557 -0.000332313 0.001619392 0.006567239 -0.002775422 0.001721239 0.002737686 -0.006169196 -0.011196737 -0.007371791 0.003401446 0.010405699 -0.002214448 -0.004347747 -0.003263398 0.001017640 0.007367718 -0.000118806 0.092462482 0.015558724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1534.67659911614 -1534.67664684961 -0.000047733468 -1534.67664659078 0.000000258822 -1534.67664700898 -0.000000418194 -1534.67664705572 -0.000000046740 -1534.67664706878 -0.000000013067 -1534.67664706912 -0.000000000337 -1534.67664706919 -0.000000000066 -1534.67664706918 0.000000000007 -1534.67664707 9 1.527792524145e+03 -8.681928002673e+03 3.075044886630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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. (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 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0.075674 0.076490 0.079111 0.085680 0.087497 0.099607 0.099990 0.101104 0.106633 0.111314 0.114429 0.116900 0.121431 0.134188 0.135604 0.137635 0.140101 0.145218 0.145699 0.146364 0.147111 0.152908 0.161592 0.162093 0.166282 0.169194 0.170540 0.182870 0.188020 0.188739 0.190744 0.194486 0.209359 0.212780 0.216959 0.220468 0.221917 0.222945 0.227383 0.230732 0.236529 0.238286 0.243149 0.248216 0.253408 0.262877 0.268945 0.273613 0.283469 0.290911 0.296267 0.304570 0.308213 0.317874 0.322705 0.327422 0.330366 0.332094 0.333374 0.338720 0.341392 0.345167 0.348446 0.350401 0.352439 0.359836 0.360964 0.363437 0.366017 0.370103 0.375897 0.378004 0.381504 0.385291 0.389094 0.394429 0.399927 0.403448 0.403630 0.410493 0.419637 0.424057 0.428675 0.433402 0.438003 0.440748 0.444936 0.449660 0.454739 0.456926 0.459684 0.467497 0.476622 0.479044 0.487400 0.511868 0.514446 0.520870 0.526827 0.534223 0.545670 0.547824 0.552998 0.556764 0.562406 0.573639 0.589807 0.601923 0.606578 0.612733 0.622382 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1.661120 1.662255 1.433156 1.433403 1.806961 1.162171 1.149735 1.420853 1.182221 1.210757 1.440584 1.097692 1.634428 1.591980 1.373353 1.167889 1.217112 1.283737 1.324183 1.045014 0.869080 0.839032 1.207697 1.347836 1.384711 1.340311 1.248296 1.362768 1.405595 1.389246 1.397751 1.399725 1.403871 1.641730 1.352783 1.473521 1.370346 1.482659 1.573267 1.419315 1.322268 1.490789 1.325484 1.289926 1.401404 1.482119 1.404724 1.354009 1.610859 1.725824 1.517149 1.356732 1.701040 1.620879 1.879663 1.833299 1.719053 2.145685 1.131599 2.141736 1.143490 1.593501 1.652090 1.446848 1.687720 1.677761 1.663063 1.479667 2.061905 1.635022 1.527254 1.949130 1.854527 1.869468 1.728513 1.448168 1.910616 1.692298 1.781490 1.954934 1.846158 1.953183 1.722323 1.768542 2.115233 2.080284 2.011238 1.929840 2.112414 1.799770 2.007584 1.821209 1.920347 2.220347 2.252427 2.221707 2.164600 2.112891 2.050236 2.005263 2.051031 2.234228 2.032257 2.207615 2.277159 1.932889 1.958073 2.065181 2.216896 2.501160 2.358269 2.430010 2.700248 2.464937 2.962438 2.626773 2.254670 2.505210 2.400351 2.361140 2.475302 2.575278 2.203341 2.273313 2.133641 2.760221 2.690021 2.514231 2.479631 2.416521 2.311084 2.369373 2.436161 2.523333 2.796271 3.040077 2.958708 2.783673 2.825108 2.889736 2.978917 2.878300 2.910070 2.819104 2.931871 2.848068 2.806923 2.885096 2.856515 2.857661 2.875543 2.694324 2.703363 2.782503 2.907752 2.598876 2.658945 2.985367 2.922401 2.952931 2.651009 2.862492 2.631847 2.951942 2.852016 2.778360 2.771427 2.738817 2.728278 2.889266 2.850787 2.863286 2.734202 3.138930 2.939606 3.135011 2.833782 2.642246 2.703503 2.992177 2.885488 2.872079 3.348862 2.896651 3.117920 2.968517 3.085239 3.317204 4.052607 3.832939 5.124459 16.516788 16.576367 16.511259 34.898614 57.409450 57.406726 57.407865 57.391572 57.391388 57.406960 57.404361 57.395969 57.394031 57.408060 57.408492 57.410862 57.403781 57.399740 57.397362 57.400729 57.403062 57.394394 57.397166 57.398147 57.392119 57.382390 57.385741 80.069444 80.069476 105.844760 562.010963 1.527792524145D+03 PT16008.800S Sat Jun 3 16:52:00 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22402 0.97485 1.00871 1.09287 0.91529 1.79074 1.80356 1.79442 0.22799 0.22665 0.22774 0.77430 0.94052 0.82009 0.68806 0.91938 0.78394 1.13228 0.85946 0.93808 0.92476 1.35339 1.08678 1.02306 0.52349 0.29730 0.31530 1.15899 0.83130 0.79972 0.69481 1.00904 1.01079 1.10132 0.16034 0.15723 0.25745 1.15899 0.83130 0.79924 0.69607 0.93021 0.96121 1.23053 0.05913 0.09108 0.42520 1.17445 0.81346 0.73187 0.68528 0.92757 0.88612 0.70975 0.09688 0.03730 0.04032 1.17426 0.81381 0.74796 0.40563 0.86909 0.84936 0.92480 -0.07853 0.06228 -0.19819 1.17427 0.81371 0.75304 0.36134 0.88985 0.86804 0.88812 -0.11634 -0.04347 -0.03192 1.17428 0.81370 0.75127 0.32168 0.89422 0.88938 0.85784 -0.17928 -0.10497 0.11534 1.17432 0.81390 0.74770 0.54978 0.88353 0.83480 0.92515 0.12036 0.20067 0.19059 1.17428 0.81386 0.74942 0.54442 0.93542 0.85684 0.87149 0.13656 0.12332 0.21240 1.17434 0.81392 0.75025 0.56117 0.87363 0.81429 0.94356 0.11721 0.13788 0.22700 1.17430 0.81391 0.74939 0.51363 0.92048 0.86483 0.87008 0.04834 0.22131 0.20451 1.17425 0.81377 0.73437 0.71314 0.84043 0.96101 0.83652 0.05947 0.13009 0.17660 1.17430 0.81389 0.75523 0.53284 0.89324 0.93365 0.83257 0.18867 0.09193 0.14070 1.17437 0.81401 0.76571 0.30612 0.82257 0.83213 0.93755 -0.00975 0.09525 -0.19649 1.17437 0.81402 0.76542 0.30029 0.85873 0.85926 0.87664 -0.08425 0.05435 -0.08338 1.17427 0.81402 0.74456 0.53614 0.88578 0.85807 0.91577 0.11716 0.19646 0.15165 1.17428 0.81399 0.74483 0.54242 0.91828 0.87665 0.86123 0.07089 0.22649 0.19885 1.17428 0.81400 0.74518 0.53969 0.89815 0.85483 0.90427 0.13433 0.22271 0.08435 1.17428 0.81399 0.74469 0.54876 0.93179 0.87328 0.85137 0.15629 0.15479 0.16551 1.17435 0.81400 0.75277 0.51010 0.89157 0.90812 0.83217 0.15281 0.08587 0.12433 1.17437 0.81406 0.75354 0.53200 0.88068 0.91194 0.83538 0.15827 0.01042 0.21794 1.17438 0.81410 0.75528 0.52279 0.86919 0.92808 0.82989 0.05095 0.13979 0.15387 1.17423 0.81439 0.73478 0.69345 0.87610 0.94621 0.88250 0.16671 0.22867 0.14978 1.17423 0.81439 0.73471 0.69384 0.95407 0.83024 0.92046 0.23709 0.12939 0.17974 1.17423 0.81439 0.73477 0.69350 0.96185 0.80524 0.93767 0.23788 0.10778 0.19827 1.17423 0.81439 0.73474 0.69361 0.82134 0.93313 0.95013 0.12339 0.21478 0.20776 0.52233 0.21954 0.52144 0.20379 0.51636 0.20545 0.51962 0.23042 0.51731 0.19003 0.49640 0.15135 0.52125 0.24441 0.52145 0.24163 0.52111 0.24347 0.52147 0.24100 0.51692 0.23015 0.52123 0.24271 0.51969 0.24411 0.51951 0.26159 0.51633 0.25950 0.51547 0.24304 0.51636 0.26032 0.51554 0.24372 0.51925 0.25964 0.51631 0.25943 0.51540 0.24257 0.51946 0.26145 0.51928 0.25933 0.51632 0.25869 0.51586 0.24680 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 Cl O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.043063 -0.453904 -0.180987 -0.182953 -0.102995 0.429552 0.443356 0.466528 -0.440805 -0.418007 -0.413239 -0.380789 -0.439644 -0.357014 0.458518 0.464546 -0.393883 -0.427902 -0.371788 -0.414759 -0.246101 -0.288588 -0.238317 -0.666819 -0.668170 -0.665575 -0.667490 0.258126 0.274766 0.278189 0.249962 0.292663 0.352255 0.234337 0.236926 0.235416 0.237523 0.252932 0.236058 0.236201 0.218904 0.224160 0.241485 0.223323 0.240735 0.221107 0.224261 0.242029 0.219086 0.221391 0.224994 0.237338 0.00000 -9.96252 -9.93299 -9.93164 -9.92510 -9.92491 -9.92446 -9.92410 -9.92285 -9.91566 -9.91312 -9.90807 -9.90500 -9.88747 -9.88715 -9.88507 -9.88490 -9.88467 -9.88426 -9.88402 -9.88313 -9.88263 -9.88105 -9.18093 -7.00622 -6.99348 -6.99265 -0.91084 -0.85859 -0.85750 -0.80356 -0.76088 -0.75405 -0.74870 -0.70645 -0.67431 -0.66843 -0.66689 -0.66449 -0.66270 -0.64672 -0.64494 -0.61891 -0.58904 -0.56822 -0.54628 -0.53535 -0.53041 -0.52670 -0.50612 -0.49279 -0.46829 -0.46708 -0.46020 -0.44041 -0.42922 -0.42516 -0.41668 -0.40969 -0.40794 -0.40712 -0.39474 -0.39231 -0.38787 -0.38505 -0.37723 -0.36574 -0.36179 -0.36113 -0.35933 -0.35894 -0.35856 -0.35196 -0.34732 -0.34105 -0.33362 -0.33277 -0.32942 -0.31909 -0.31154 -0.30988 -0.30652 -0.29845 -0.28959 -0.28372 -0.27911 -0.27424 -0.25585 -0.24037 -0.23242 -0.22759 -0.21817 -0.21028 -0.20523 -0.20294 -0.15360 -0.14976 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0.68109 0.68473 0.68749 0.70787 0.71309 0.71846 0.74328 0.75140 0.76017 0.77031 0.77256 0.78070 0.78390 0.80690 0.82291 0.83394 0.85091 0.85569 0.88489 0.89215 0.90614 0.91576 0.91886 0.92050 0.92816 0.94661 0.96589 0.96928 0.98004 1.00304 1.01694 1.02378 1.02727 1.03817 1.04475 1.05531 1.05882 1.06026 1.07319 1.07568 1.09119 1.09943 1.10469 1.10661 1.11741 1.12414 1.12967 1.13449 1.14039 1.14696 1.16451 1.17054 1.18139 1.20827 1.21809 1.23423 1.26514 1.30016 1.32416 1.32509 1.34341 1.35251 1.35791 1.39545 1.44601 1.47173 1.50127 1.51857 1.53021 1.59137 1.59439 1.81203 5.90724 5.91809 5.97009 8.88248 22.28827 22.39399 22.40887 22.53081 22.53154 22.55726 22.57383 22.57533 22.57557 22.60000 22.60525 22.61338 22.62399 22.67106 22.67247 22.69542 22.70522 22.75759 22.77779 22.78006 22.78854 22.81541 22.82327 31.56559 31.56755 41.59667 217.79325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70189 -18.73883 -14.01362 -14.01260 -9.96381 -9.96252 -9.93299 -9.93164 -9.92510 -9.92491 -9.92446 -9.92410 -9.92285 -9.91566 -9.91312 -9.90807 -9.90500 -9.88747 -9.88715 -9.88507 -9.88490 -9.88467 -9.88426 -9.88402 -9.88313 -9.88263 -9.88105 -9.18093 -7.00622 -6.99348 -6.99265 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0.51842 0.24897 0.51844 0.24889 0.51201 0.23310 0.51546 0.25388 0.51510 0.25193 0.51124 0.25826 0.51368 0.27200 0.51093 0.25658 0.51363 0.27279 0.51117 0.25675 0.51092 0.25638 0.51370 0.27215 0.51093 0.25706 0.51127 0.25835 0.51095 0.25589 0.51368 0.27308 0.51121 0.25769 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 Cl O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.075807 -0.450423 -0.154509 -0.155860 -0.097670 0.367413 0.334896 0.508604 -0.402931 -0.385894 -0.408523 -0.376141 -0.314777 -0.360860 0.401127 0.400118 -0.378678 -0.384820 -0.362743 -0.368907 -0.254321 -0.257719 -0.235375 -0.647335 -0.646878 -0.647583 -0.646635 0.242152 0.251702 0.269030 0.270408 0.270874 0.338872 0.232972 0.232726 0.232609 0.232662 0.254895 0.230667 0.232966 0.230496 0.214328 0.232491 0.213575 0.232075 0.232698 0.214146 0.232009 0.230381 0.233160 0.213237 0.231101 0.00000 -6.02514904e-02 -9.69652829e-01 -1.25820633e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1531 -2.4646 -3.1980 4.0404 -125.9740 -147.9269 -163.7741 -2.5747 0.4329 -3.3164 19.9177 -2.0353 -17.8824 -2.5747 0.4329 -3.3164 -71.0370 -22.8157 -28.7010 1.4074 -159.7862 -31.8376 -1.7541 -18.7592 -44.4453 -8.7379 -8450.3882 -5338.4413 -1414.2431 -200.4453 -228.2387 -142.5072 -199.1112 -45.8507 -60.7677 -2229.5245 -1823.3673 -1147.8638 46.7609 72.3156 -90.4356 0 -1534.6766471 5.408E-9 3.453E-5 14.8083096,-1.5131682,-13.2951414,-1.9142165,0.3218295,-2.4656759 C01 [X(C23H25Cl1N2O1)] -0.0602515 -0.9696528 -1.2582063 @ 0.000019179 -0.000014501 0.000039922 0.000012251 0.000049604 -0.000088711 0.000040655 -0.000001099 -0.000017427 -0.000028763 -0.000024438 0.000009552 -0.000005569 -0.000042198 0.000159505 -0.000024872 -0.000107817 0.000084116 0.000122003 -0.000018921 -0.000154824 -0.000036425 0.000051542 -0.000085208 0.000031041 -0.000006762 -0.000059507 -0.000005960 0.000064065 0.000057260 -0.000048331 0.000095767 -0.000038349 -0.000052717 0.000013900 0.000036496 -0.000015839 -0.000031712 -0.000006482 0.000027130 -0.000013138 0.000050895 -0.000035387 -0.000040479 0.000041056 0.000041145 -0.000036761 -0.000027943 -0.000030824 0.000034552 -0.000024657 -0.000049009 -0.000005841 0.000018425 0.000074155 -0.000024109 -0.000038676 0.000006871 0.000016522 0.000039659 -0.000008651 -0.000004066 0.000010896 -0.000000239 0.000019226 0.000009580 -0.000026423 0.000007572 -0.000008322 -0.000006185 0.000027389 0.000014010 -0.000026246 0.000014613 -0.000015132 0.000020599 0.000013135 0.000034043 0.000039822 0.000024071 -0.000021764 -0.000016876 0.000011744 0.000012879 0.000003462 0.000002076 -0.000005565 0.000007475 -0.000017167 0.000001725 0.000000360 0.000004165 -0.000001641 0.000001455 -0.000038686 0.000005918 0.000002240 -0.000012362 0.000017103 0.000002099 -0.000008105 -0.000003417 -0.000001011 0.000006571 -0.000004422 0.000000083 -0.000003298 -0.000005333 -0.000005309 -0.000001543 -0.000002799 -0.000007158 0.000003193 0.000000488 -0.000003473 0.000004571 0.000001394 -0.000006911 0.000005488 0.000005396 0.000006196 0.000004791 -0.000024202 -0.000013324 0.000001604 -0.000019630 0.000003663 -0.000000611 -0.000016054 -0.000008853 -0.000001887 -0.000006445 0.000007289 0.000006265 -0.000001789 0.000017604 -0.000005331 0.000006982 0.000005874 -0.000001184 -0.000005341 -0.000003325 0.000003052 -0.000009252 -0.000008396 -0.000008111 -0.000018411 -0.000007608 -0.000004755 0.000019750 0.000002253 -0.000002283 0.000019912 -0.000011216 -0.000008311 0.000014341 355.71189999999973 AuxInfo=1/0/N:24,25,26,27,22,23,14,21,9,11,10,12,17,19,18,20,6,7,15,16,8,13,5,1,3,4,2/E:(1,2,3,4)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:52ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s7;s6;s7;s1s8;s8;s3;s4;s9s15;s10s16;s11s15;s12s16;s13;s14;s21s22;s3;s3;s4;s4;s9;s10;s11;s12;s14;s2;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000068998 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H25ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.71189999999973 0 1 AuxInfo=1/0/N:24,25,26,27,22,23,14,21,9,11,10,12,17,19,18,20,6,7,15,16,8,13,5,1,3,4,2/E:(1,2,3,4)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:52ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s7;s6;s7;s1s8;s8;s3;s4;s9s15;s10s16;s11s15;s12s16;s13;s14;s21s22;s3;s3;s4;s4;s9;s10;s11;s12;s14;s2;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1848.inp" -scrdir="/scratch/" chk=000068998-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 000068998 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000063 0.070203 0.023886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.034121e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2544.4139763261 328 760 328 101 101 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 52 52 52 1.00e+00 60 F C23H25ClN2O 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 0 355.71189999999973 AuxInfo=1/0/N:24,25,26,27,22,23,14,21,9,11,10,12,17,19,18,20,6,7,15,16,8,13,5,1,3,4,2/E:(1,2,3,4)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:52ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s7;s6;s7;s1s8;s8;s3;s4;s9s15;s10s16;s11s15;s12s16;s13;s14;s21s22;s3;s3;s4;s4;s9;s10;s11;s12;s14;s2;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1955583 0.1203586 0.0863677 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= 23436 NPrTT= 118011 LenC2= 19364 LenP2D= 58572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.39D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 311 311 311 311 311 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1534.22343969319 -1534.27421313110 -0.050773437902 -1534.55920382885 -0.284990697751 -1534.62986095089 -0.070657122042 -1534.66781757902 -0.037956628133 -1534.67520215803 -0.007384579005 -1534.67604424004 -0.000842082010 -1534.67613233036 -0.000088090318 -1534.67615791814 -0.000025587784 -1534.67662326561 -0.000465347466 -1534.67663900997 -0.000015744368 -1534.67663691846 0.000002091516 -1534.67663942839 -0.000002509927 -1534.67663948158 -0.000000053197 -1534.67663948417 -0.000000002584 -1534.67663948471 -0.000000000540 -1534.67663948486 -0.000000000158 -1534.67663948477 0.000000000098 -1534.67663948 18 1.527792599714e+03 -8.681927921784e+03 3.075044706259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523244 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= 710000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 6.46D+02 1.00D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.52D+02 2.14D+00. 156 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 6.85D-01 5.96D-02. 156 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 3.30D-04 1.52D-03. 108 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 5.01D-08 1.75D-05. 11 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 6.62D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 3.24D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 746 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.091 5.220 286.499 4.581 8.597 221.908 595.686 7.845 488.083 12.065 7.253 459.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10482.800S Sat Jun 3 17:35:57 2017 -100.70193 -18.73883 -14.01360 -14.01257 -9.96383 -9.96253 -9.93298 -9.93163 -9.92510 -9.92490 -9.92445 -9.92409 -9.92287 -9.91567 -9.91313 -9.90808 -9.90501 -9.88746 -9.88714 -9.88506 -9.88489 -9.88467 -9.88426 -9.88402 -9.88313 -9.88262 -9.88104 -9.18097 -7.00626 -6.99351 -6.99268 -0.91084 -0.85858 -0.85749 -0.80357 -0.76089 -0.75405 -0.74870 -0.70645 -0.67431 -0.66842 -0.66688 -0.66449 -0.66270 -0.64672 -0.64493 -0.61891 -0.58904 -0.56823 -0.54629 -0.53536 -0.53040 -0.52670 -0.50612 -0.49279 -0.46828 -0.46707 -0.46020 -0.44041 -0.42922 -0.42516 -0.41667 -0.40970 -0.40794 -0.40711 -0.39474 -0.39232 -0.38787 -0.38505 -0.37725 -0.36574 -0.36179 -0.36113 -0.35933 -0.35893 -0.35856 -0.35197 -0.34732 -0.34106 -0.33362 -0.33277 -0.32942 -0.31909 -0.31154 -0.30988 -0.30651 -0.29845 -0.28960 -0.28373 -0.27911 -0.27425 -0.25586 -0.24037 -0.23241 -0.22759 -0.21818 -0.21028 -0.20523 -0.20294 -0.15359 -0.14975 -0.04492 -0.04315 -0.02197 -0.01859 -0.01400 -0.00671 -0.00485 0.07568 0.07650 0.07911 0.08568 0.08750 0.09961 0.10000 0.10111 0.10664 0.11133 0.11442 0.11690 0.12143 0.13420 0.13560 0.13763 0.14011 0.14521 0.14567 0.14644 0.14711 0.15291 0.16160 0.16210 0.16628 0.16919 0.17054 0.18287 0.18802 0.18874 0.19075 0.19448 0.20937 0.21279 0.21697 0.22046 0.22194 0.22295 0.22737 0.23074 0.23654 0.23831 0.24315 0.24822 0.25341 0.26289 0.26894 0.27363 0.28347 0.29089 0.29625 0.30460 0.30821 0.31786 0.32270 0.32744 0.33036 0.33210 0.33338 0.33874 0.34137 0.34515 0.34847 0.35039 0.35244 0.35983 0.36097 0.36348 0.36602 0.37010 0.37589 0.37800 0.38151 0.38527 0.38909 0.39442 0.39990 0.40345 0.40361 0.41048 0.41965 0.42402 0.42867 0.43342 0.43799 0.44073 0.44497 0.44967 0.45474 0.45694 0.45969 0.46749 0.47663 0.47905 0.48739 0.51185 0.51446 0.52087 0.52681 0.53421 0.54569 0.54783 0.55300 0.55677 0.56241 0.57364 0.58981 0.60193 0.60660 0.61272 0.62239 0.63121 0.63725 0.64811 0.65672 0.66552 0.67599 0.68110 0.68471 0.68749 0.70787 0.71311 0.71842 0.74329 0.75140 0.76020 0.77033 0.77257 0.78068 0.78390 0.80688 0.82294 0.83393 0.85092 0.85569 0.88487 0.89216 0.90614 0.91577 0.91886 0.92050 0.92816 0.94661 0.96590 0.96930 0.98004 1.00304 1.01694 1.02377 1.02727 1.03819 1.04476 1.05534 1.05883 1.06027 1.07319 1.07567 1.09120 1.09943 1.10467 1.10661 1.11742 1.12416 1.12968 1.13451 1.14041 1.14697 1.16452 1.17053 1.18141 1.20827 1.21813 1.23423 1.26513 1.30018 1.32415 1.32510 1.34340 1.35251 1.35792 1.39545 1.44601 1.47170 1.50127 1.51856 1.53020 1.59140 1.59439 1.81202 5.90721 5.91806 5.97004 8.88245 22.28827 22.39398 22.40888 22.53081 22.53154 22.55724 22.57382 22.57533 22.57558 22.60000 22.60526 22.61339 22.62400 22.67106 22.67246 22.69541 22.70523 22.75759 22.77779 22.78006 22.78853 22.81542 22.82328 31.56560 31.56758 41.59667 217.79321 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 Cl O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.075819 -0.450412 -0.154106 -0.155938 -0.097716 0.367163 0.335347 0.508273 -0.402728 -0.386180 -0.408469 -0.376123 -0.314690 -0.360660 0.400739 0.400403 -0.378535 -0.384917 -0.362642 -0.369215 -0.254377 -0.257784 -0.235311 -0.647603 -0.646841 -0.647477 -0.646625 0.242112 0.251713 0.269043 0.270401 0.270877 0.338881 0.232935 0.232748 0.232594 0.232742 0.254918 0.230684 0.232942 0.230519 0.214399 0.232507 0.213557 0.232034 0.232652 0.214118 0.231990 0.230372 0.233175 0.213216 0.231110 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 25 26 27 Cl O N N C C C C C C C C C C C C C C C C C C C C C C C -0.075819 -0.111530 -0.154106 -0.155938 -0.097716 0.367163 0.335347 0.508273 -0.160616 -0.134467 -0.139426 -0.105721 -0.314690 -0.089782 0.400739 0.400403 -0.145600 -0.152169 -0.130048 -0.136473 0.000541 -0.027100 -0.002369 0.029822 0.031403 0.029003 0.030876 0.00000 1.68741601e-01 -1.00794333e+00 1.21711763e+00 3.58091190e+02 5.21985996e+00 2.86498582e+02 4.58147825e+00 8.59713454e+00 2.21907977e+02 -10.8227 -0.0018 -0.0017 -0.0004 4.8962 8.7908 24.5357 29.7955 31.1010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1461 29.6569 31.0839 39.4123 43.8268 60.1152 79.6600 81.7565 84.7365 88.0594 118.5632 125.2463 131.9262 163.4170 165.8456 184.9547 204.7567 205.6219 219.2949 229.5343 241.8228 257.5142 282.5630 302.0781 322.8708 330.0536 356.7762 399.9940 408.0435 414.1709 416.1974 420.1007 434.6877 451.9427 465.1983 467.9446 476.6010 495.6301 529.3690 536.3765 569.2079 572.8286 588.5347 632.1534 633.9904 639.0254 678.8157 718.9792 734.2422 740.5662 744.3713 753.1627 762.2656 806.0637 809.2846 817.7082 817.8389 865.4696 887.4038 904.4385 938.7500 942.7536 944.6530 948.9296 953.8491 964.0142 965.3774 967.0599 988.5739 1000.3317 1001.2109 1010.7375 1045.4868 1054.7694 1057.1958 1108.9803 1109.4479 1111.0377 1111.1092 1120.0741 1131.3202 1135.8816 1153.0679 1162.0277 1166.0797 1170.9444 1174.2030 1193.1046 1212.9541 1219.6234 1264.0833 1265.4932 1270.0836 1310.6177 1315.9606 1328.0423 1355.8691 1357.5272 1362.3516 1373.2276 1376.8724 1420.0415 1421.5537 1422.5049 1435.3718 1436.2108 1452.8789 1455.6440 1458.2477 1462.6125 1462.6706 1472.7915 1472.9036 1494.2921 1494.5854 1506.1272 1507.0261 1522.4182 1526.1138 1562.7820 1564.5932 1569.0861 1600.0852 1630.4560 1632.5051 2931.0285 2931.3795 2939.9251 2940.5169 2993.8122 2994.9529 2996.9472 2997.5935 3087.5973 3090.4355 3098.9043 3100.3689 3125.9321 3134.6361 3135.6941 3139.5792 3148.0070 3151.2603 3160.1030 3163.3830 3164.4059 3165.1993 3171.1533 3174.1577 3488.7210 4.1909 3.6021 3.3789 5.2248 5.2097 4.3970 2.4162 2.5452 2.9747 2.6864 1.8693 1.9467 4.5768 7.3013 3.5976 5.1057 1.1960 1.1266 2.0991 2.3935 4.5073 3.5635 4.3123 5.5028 4.4079 4.9699 4.5208 5.4084 3.3693 4.0439 3.2069 3.0951 3.5265 3.3748 3.2866 1.5613 2.5920 3.8498 2.9722 2.5849 3.1946 3.8474 4.1911 6.9621 7.0178 6.3059 5.6804 4.3745 3.9164 4.0773 4.1044 5.1997 1.3005 1.3577 1.3099 1.8166 1.6440 1.4248 3.6549 4.1213 2.3854 2.5068 2.8680 1.6240 1.5209 2.1746 1.3688 1.3913 1.3649 2.9534 2.9218 7.0593 2.3191 1.4816 1.4876 1.3065 1.3122 1.2489 1.2438 1.8125 1.4338 1.4467 2.3274 1.8884 1.8317 1.5906 1.0991 1.4699 1.2190 1.9706 2.9186 2.9510 1.4233 1.5211 1.4175 1.5215 3.2181 3.2987 7.4381 5.9243 5.7105 2.2358 1.8796 2.0609 1.6178 1.4732 2.2941 1.2205 1.2124 1.0416 1.0414 1.0465 1.0464 1.0810 1.0805 1.1343 1.1246 2.4334 2.4828 6.8512 6.9083 5.9910 6.9614 6.1022 6.2364 1.0369 1.0366 1.0395 1.0395 1.0992 1.0989 1.1026 1.1029 1.0962 1.0956 1.0938 1.0936 1.0880 1.0858 1.0877 1.0873 1.0869 1.0907 1.0933 1.0935 1.0939 1.0948 1.0957 1.0999 1.0647 0.0014 0.0019 0.0019 0.0048 0.0059 0.0094 0.0090 0.0100 0.0126 0.0123 0.0155 0.0180 0.0469 0.1149 0.0583 0.1029 0.0295 0.0281 0.0595 0.0743 0.1553 0.1392 0.2029 0.2958 0.2707 0.3190 0.3390 0.5098 0.3305 0.4087 0.3273 0.3218 0.3926 0.4061 0.4191 0.2014 0.3469 0.5572 0.4907 0.4382 0.6098 0.7438 0.8553 1.6392 1.6619 1.5172 1.5422 1.3323 1.2440 1.3175 1.3399 1.7378 0.4452 0.5197 0.5055 0.7157 0.6479 0.6288 1.6958 1.9863 1.2385 1.3127 1.5079 0.8616 0.8153 1.1907 0.7516 0.7666 0.7859 1.7413 1.7256 4.2490 1.4935 0.9712 0.9796 0.9467 0.9516 0.9083 0.9047 1.3397 1.0812 1.0998 1.8232 1.5023 1.4674 1.2849 0.8928 1.2328 1.0567 1.7270 2.7477 2.7844 1.3527 1.5394 1.4463 1.5811 3.4856 3.5817 8.1338 6.5822 6.3784 2.6563 2.2379 2.4571 1.9638 1.7904 2.8531 1.5237 1.5190 1.3128 1.3126 1.3374 1.3375 1.4222 1.4221 1.5161 1.5048 3.3231 3.4070 9.8585 9.9637 8.6905 10.5011 9.5578 9.7926 5.2483 5.2480 5.2936 5.2956 5.8045 5.8074 5.8348 5.8388 6.1569 6.1653 6.1888 6.1936 6.2640 6.2859 6.3014 6.3144 6.3459 6.3816 6.4324 6.4472 6.4540 6.4624 6.4919 6.5295 7.6351 0.9381 0.5009 0.1105 1.3406 0.5955 1.0529 0.1428 1.4229 3.5560 3.6532 0.7413 0.1926 0.2550 1.4370 1.1355 1.0450 0.2893 0.0757 1.4816 2.9558 0.1488 0.9727 2.4077 1.7755 1.6094 3.1791 3.1990 17.9661 6.7939 4.2938 2.2152 1.2055 8.6081 10.0081 36.0040 128.9576 24.4571 7.3759 1.7198 1.9676 23.8672 7.9842 13.9953 0.7785 0.5872 5.1411 24.7511 3.8245 1.6142 0.3005 6.8761 4.8213 75.1794 17.6007 11.5398 85.4933 61.9035 0.2921 15.7844 14.8858 23.0973 6.6809 22.2209 7.5834 0.6787 9.4710 0.3657 0.9982 0.3988 2.6738 3.5009 59.9435 7.1945 24.7929 25.4451 0.9240 0.9591 0.2187 0.1413 8.5407 0.9725 1.5482 19.0420 46.8129 11.8537 24.3814 2.1501 82.0466 43.2048 4.1188 32.7615 34.8086 26.2008 27.2414 7.6661 67.4199 146.2414 140.6275 21.4303 10.7928 10.7023 30.4026 6.4529 11.7149 1.6353 1.7205 22.8407 11.7273 11.1964 0.1056 0.1187 19.8447 19.8159 3.1073 2.2615 22.1854 24.7110 375.9455 187.1127 11.3220 22.9109 26.9029 3.2217 267.1670 114.7279 112.9425 122.1630 145.3347 62.5499 9.2176 1.7158 86.1878 92.6958 4.5257 4.1989 56.0036 55.3165 12.6909 2.0479 7.7539 6.0503 12.5228 10.8223 24.1485 19.1991 7.1782 13.6507 10.6464 21.0654 24.5407 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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