Gaussian 09 GINC-KIMIK2131 CBGUSER 000002781 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 317.6837999999998 0 1 AuxInfo=1/0/N:14,10,24,21,22,6,17,18,5,15,16,19,20,8,7,9,13,12,23,4,11,1,3,2/E:(4,5)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:50ClONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s2s8;s3;s2;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9337.inp" -scrdir="/scratch/" chk=000002781.chk nprocshared=8 mem=31GB #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 000002781 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 23 9 11 4 7 10 5 8 25 6 26 27 7 28 29 30 31 9 32 33 34 35 36 37 38 12 13 14 15 16 17 18 39 40 41 19 42 20 43 21 44 22 45 23 46 23 47 24 48 24 49 50 1.721 1.4209 1.4213 1.4695 1.4651 1.458 1.5302 1.5234 1.0995 1.5249 1.0915 1.0964 1.5195 1.0964 1.0947 1.0946 1.0977 1.5191 1.097 1.0972 1.0924 1.0923 1.0958 1.0946 1.0959 1.5321 1.534 1.5417 1.3749 1.375 1.3741 1.3741 1.0937 1.0974 1.0984 1.3949 1.0854 1.3949 1.0826 1.395 1.0853 1.3949 1.0844 1.3948 1.087 1.3948 1.0871 1.3947 1.086 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 7 3 3 3 5 5 8 4 4 4 6 6 26 5 5 5 7 7 28 3 3 3 6 6 30 4 4 4 9 9 32 2 2 2 8 8 34 3 3 3 36 36 37 2 2 2 12 12 13 11 11 15 11 11 17 11 11 11 39 39 40 12 12 19 12 12 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 1 1 19 21 21 22 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 11 7 10 10 5 8 25 8 25 25 6 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 12 13 14 13 14 14 15 16 16 17 18 18 39 40 41 40 41 41 19 42 42 20 43 43 21 44 44 22 45 45 23 46 46 23 47 47 24 48 48 24 49 49 19 20 20 22 50 50 111.5465 104.9135 113.3292 111.4715 102.7383 113.3883 109.8462 111.7794 108.5257 110.2527 105.3198 111.4667 112.6934 110.0901 109.0431 108.1843 105.1684 109.7152 111.849 110.6778 111.6194 107.8243 103.2839 112.1035 111.675 111.5447 109.6474 108.5322 111.6587 109.1908 110.669 108.7429 109.3323 107.1215 108.6727 113.9376 112.1931 108.9297 104.3157 108.3157 110.2663 110.9418 112.44 106.4799 108.1464 108.3423 107.2125 110.0912 104.0748 111.2599 114.9376 108.9644 118.5382 118.5172 122.9445 118.4697 118.4716 123.0587 115.9948 111.7435 110.5026 105.1011 106.4147 106.4779 118.5224 122.2259 119.2516 118.5282 124.3934 117.0679 118.4727 122.4755 119.0517 118.4719 123.6263 117.9018 120.0055 119.1839 120.8105 120.0003 119.2382 120.761 119.9924 120.0092 119.9984 119.9925 120.0288 119.9787 120.0008 120.0002 119.999 120.0119 119.9932 119.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 11 11 11 9 9 9 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 3 3 3 8 8 8 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 2 2 13 13 14 14 2 2 12 12 14 14 2 2 2 12 12 12 13 13 13 11 11 16 16 11 11 15 15 11 11 18 18 11 11 17 17 12 12 42 42 12 12 43 43 13 13 44 44 13 13 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 49 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 8 34 35 12 13 14 5 8 25 5 8 25 6 30 31 6 30 31 36 37 38 36 37 38 6 26 27 6 26 27 6 26 27 9 32 33 9 32 33 9 32 33 7 28 29 7 28 29 7 28 29 3 30 31 3 30 31 3 30 31 2 34 35 2 34 35 2 34 35 15 16 15 16 15 16 17 18 17 18 17 18 39 40 41 39 40 41 39 40 41 19 42 19 42 20 43 20 43 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 24 48 24 48 24 49 24 49 1 20 1 20 1 19 1 19 22 50 22 50 21 50 21 50 179.9949 58.3482 -65.1861 -58.8355 179.9992 63.3547 41.7142 162.5261 -73.6208 163.5433 -75.6448 48.2083 -42.2166 -162.4245 75.532 -165.2509 74.5413 -47.5022 -177.1547 65.1288 -56.3783 -59.0677 -176.7841 61.7088 -24.6056 -143.9741 94.1611 -146.5154 94.1161 -27.7488 91.6795 -27.689 -149.5538 -173.6335 66.0821 -51.5938 -58.0701 -178.3545 63.9696 62.7355 -57.5489 -175.2248 -0.3742 118.6901 -121.7054 119.9055 -121.0303 -1.4257 -121.5542 -2.4899 117.1146 25.3591 145.9483 -93.8005 -93.0595 27.5297 147.7809 146.8402 -92.5706 27.6806 -59.3235 65.3342 -179.1737 61.2231 -174.1192 -58.6272 177.8708 -57.4715 58.0205 -60.4257 119.6356 59.9997 -119.939 -175.5647 4.4966 178.7096 -1.2656 59.9972 -119.978 -67.7434 112.2814 -69.8556 169.712 51.3422 47.0821 -73.3504 168.2799 172.7168 52.2843 -66.0854 -179.9375 0.0333 -0.0017 179.9691 179.9352 1.1492 -0.0006 -178.7866 -179.9802 -0.0581 -0.0062 179.9159 179.9795 -0.0552 0.0055 179.9708 0.0031 -179.9723 -179.9686 0.056 0.0015 -179.7419 178.8765 -0.8669 0.0059 179.9763 -179.919 0.0514 -0.0043 -179.9997 -179.9716 0.033 179.9474 -0.0023 -0.0775 179.9727 -179.9498 0.0 -0.2104 179.7394 -0.005 179.9913 -179.9754 0.0209 0.0042 -179.992 179.9996 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 300 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 50 50 50 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= 20100 NPrTT= 100262 LenC2= 17556 LenP2D= 54454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.46D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00202 0.00312 0.00435 0.00455 0.00544 0.00887 0.00952 0.01162 0.01509 0.01588 0.01923 0.02112 0.02149 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02168 0.02216 0.02229 0.02267 0.02276 0.02309 0.02315 0.02330 0.02371 0.02626 0.03466 0.03674 0.04295 0.04502 0.04886 0.04944 0.05200 0.05327 0.05444 0.05618 0.05671 0.05782 0.06035 0.06101 0.06422 0.06699 0.07079 0.07101 0.07205 0.07298 0.07506 0.08286 0.08473 0.08877 0.09488 0.10585 0.11569 0.12345 0.13213 0.13600 0.15088 0.15635 0.15884 0.15946 0.15966 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16012 0.16027 0.16122 0.16230 0.17918 0.18245 0.19341 0.20315 0.21010 0.21978 0.22007 0.22017 0.22173 0.23269 0.23439 0.23661 0.24803 0.25004 0.25770 0.27365 0.27670 0.28295 0.28453 0.29150 0.29794 0.30019 0.30213 0.31787 0.33216 0.33642 0.33873 0.33888 0.33962 0.34008 0.34014 0.34074 0.34113 0.34132 0.34165 0.34267 0.34281 0.34306 0.34336 0.34413 0.34526 0.34703 0.34953 0.35029 0.35157 0.35193 0.35259 0.35273 0.35311 0.35360 0.35523 0.35627 0.35780 0.37478 0.41367 0.42470 0.42542 0.43326 0.43477 0.45706 0.46393 0.46437 0.46555 0.46944 0.48931 0.49614 0.49765 0.51222 RFO step: Lambda=-9.61173973D-09. 1 2 0.00083024 0.00000050 0.00000375 0.00000374 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3.45022 2.78939 2.81864 2.82571 2.80447 2.78205 2.94691 2.91230 2.11819 2.95465 2.08592 2.08891 2.92128 2.08529 2.08635 2.08854 2.12041 2.89838 2.09178 2.09335 2.09720 2.09649 2.08793 2.08563 2.11807 2.91701 2.92003 2.92802 2.68444 2.67371 2.67989 2.67540 2.08724 2.08601 2.08449 2.66284 2.06959 2.67529 2.06821 2.66772 2.07250 2.67236 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-1.16192 3.07678 -0.11848 1.94198 -2.23738 1.99138 -2.23134 -0.12751 -2.20309 -0.14263 1.96120 0.51839 2.60950 -1.56541 -1.54521 0.54591 2.65418 2.64649 -1.54558 0.56269 -1.19861 0.90400 3.00240 0.94433 3.04694 -1.13784 2.96936 -1.21121 0.88719 -0.89516 2.25000 1.10620 -2.03182 -3.04180 0.10336 2.87099 -0.32575 0.82588 -2.37085 -1.36083 1.72561 -1.18468 2.97758 0.91435 0.95113 -1.16979 3.05016 3.10532 0.98439 -1.07884 -3.13813 0.00382 0.00008 -3.14115 3.13658 -0.00364 -0.00143 3.14153 3.08408 -0.07245 -0.00351 3.12314 -3.08763 0.06500 -0.00080 -3.13136 0.00127 3.13750 -3.14069 -0.00446 0.00140 -3.14014 -3.14153 0.00011 0.00337 3.13873 -3.12332 0.01205 0.00530 -3.13705 3.13561 -0.00674 3.13892 -0.00131 0.00266 -3.13757 -3.14023 0.00000 0.00131 3.14154 0.00112 3.13850 -3.13423 0.00316 -0.00543 3.14037 3.13692 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.005159 0.000830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.893755e-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 R51 R52 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 23 9 11 4 7 10 5 8 25 6 26 27 7 28 29 30 31 9 32 33 34 35 36 37 38 12 13 14 15 16 17 18 39 40 41 19 42 20 43 21 44 22 45 23 46 23 47 24 48 24 49 50 1.8258 1.4761 1.4916 1.4953 1.4841 1.4722 1.5594 1.5411 1.1209 1.5635 1.1038 1.1054 1.5459 1.1035 1.1041 1.1052 1.1221 1.5338 1.1069 1.1078 1.1098 1.1094 1.1049 1.1037 1.1208 1.5436 1.5452 1.5494 1.4205 1.4149 1.4181 1.4158 1.1045 1.1039 1.1031 1.4091 1.0952 1.4157 1.0945 1.4117 1.0967 1.4142 1.0928 1.41 1.094 1.4051 1.0938 1.4145 1.0959 1.4133 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 7 3 3 3 5 5 8 4 4 4 6 6 26 5 5 5 7 7 28 3 3 3 6 6 30 4 4 4 9 9 32 2 2 2 8 8 34 3 3 3 36 36 37 2 2 2 12 12 13 11 11 15 11 11 17 11 11 11 39 39 40 12 12 19 12 12 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 1 1 19 21 21 22 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 11 7 10 10 5 8 25 8 25 25 6 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 12 13 14 13 14 14 15 16 16 17 18 18 39 40 41 40 41 41 19 42 42 20 43 43 21 44 44 22 45 45 23 46 46 23 47 47 24 48 48 24 49 49 19 20 20 22 50 50 116.1438 105.4565 115.1206 113.5645 103.5282 111.9093 110.0714 113.9433 109.1708 108.1377 105.6827 110.8833 110.3565 112.0815 110.5744 107.304 104.2048 110.2934 112.626 110.038 111.8271 107.8452 103.5065 110.6192 111.5559 113.2321 110.1638 107.7964 113.718 110.4179 108.4726 107.8156 109.0573 107.1541 107.0695 110.1791 109.8765 111.307 109.8936 108.5091 109.567 110.5454 112.9517 107.5494 108.0663 107.9839 108.8731 104.8545 110.0063 110.5323 113.6648 108.5435 118.1086 123.4846 118.4065 119.7617 121.1163 119.0478 112.3691 110.8867 108.6104 108.4206 108.6797 107.748 121.3332 118.9069 119.7599 121.1915 120.5018 118.3066 120.6398 119.773 119.5818 120.2958 118.7859 120.9152 118.649 120.9329 120.4174 118.7289 120.81 120.4611 120.1339 119.7756 120.0895 120.4485 119.6193 119.9322 119.117 119.1921 121.6909 119.4332 120.2394 120.327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 11 11 11 9 9 9 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 3 3 3 8 8 8 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 2 2 13 13 14 14 2 2 12 12 14 14 2 2 2 12 12 12 13 13 13 11 11 16 16 11 11 15 15 11 11 18 18 11 11 17 17 12 12 42 42 12 12 43 43 13 13 44 44 13 13 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 8 34 35 12 13 14 5 8 25 5 8 25 6 30 31 6 30 31 36 37 38 36 37 38 6 26 27 6 26 27 6 26 27 9 32 33 9 32 33 9 32 33 7 28 29 7 28 29 7 28 29 3 30 31 3 30 31 3 30 31 2 34 35 2 34 35 2 34 35 15 16 15 16 15 16 17 18 17 18 17 18 39 40 41 39 40 41 39 40 41 19 42 19 42 20 43 20 43 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 24 48 24 48 24 49 24 49 1 20 1 20 1 19 1 19 22 50 22 50 21 50 21 172.6541 51.4684 -68.0372 -64.8906 176.8054 60.2721 38.1287 161.2678 -78.4551 164.1267 -72.7342 47.5429 -42.8646 -164.4533 75.5635 -169.815 68.5963 -51.3869 -179.5605 62.0829 -59.0339 -57.8503 -176.2069 62.6764 -18.3924 -140.0629 101.1785 -140.1791 98.1504 -20.6082 98.8243 -22.8462 -141.6049 176.1897 54.8486 -62.2915 -66.78 171.8789 54.7388 54.7906 -66.5504 176.3095 -6.7045 111.3585 -128.1048 114.1898 -127.7472 -7.2105 -126.1316 -8.0686 112.4681 29.6431 149.4605 -89.7456 -88.5952 31.2222 152.0161 151.5727 -88.6099 32.184 -68.6716 51.7983 172.0307 54.1097 174.5796 -65.188 170.1355 -69.3945 50.8379 -51.2897 128.9094 63.3773 -116.4236 -174.285 5.9141 164.5062 -18.6554 47.3321 -135.8295 -77.9579 98.8805 -67.8792 170.602 52.3877 54.4927 -67.026 174.7596 177.9221 56.4034 -61.8109 -179.8065 0.2136 0.0047 -179.9752 179.7183 -0.2017 -0.082 179.998 176.7037 -4.1516 -0.2001 178.9445 -176.9084 3.7263 -0.0479 -179.4132 0.0719 179.7653 -179.9484 -0.255 0.0801 -179.9172 -179.9982 0.0046 0.1932 179.8357 -178.953 0.6894 0.3047 -179.7381 179.6564 -0.3865 179.8486 -0.0744 0.1535 -179.7695 -179.9232 -0.0002 0.0741 179.997 0.0632 179.8226 -179.5781 0.1813 -0.3111 179.9297 179.7319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.6837999999998 AuxInfo=1/0/N:14,10,24,21,22,6,17,18,5,15,16,19,20,8,7,9,13,12,23,4,11,1,3,2/E:(4,5)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:50ClONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s2s8;s3;s2;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.565798 0.000000 8.425112 4.276758 0.000000 7.276690 2.881771 1.469460 0.000000 6.096444 3.483126 2.343563 1.530160 0.000000 6.912960 4.872187 2.340623 2.428907 1.524878 0.000000 8.306212 5.096329 1.465089 2.326787 2.418011 1.519525 0.000000 7.381989 2.389317 2.501458 1.523396 2.528224 3.725053 3.707331 0.000000 6.374599 1.420924 3.835645 2.517265 2.987038 4.462825 4.805268 1.519099 0.000000 9.688930 4.733062 1.457952 2.445768 3.679245 3.663507 2.415751 3.138449 4.525828 0.000000 6.002143 1.421345 5.635889 4.196929 4.488060 5.916545 6.342462 3.677688 2.350039 6.147187 0.000000 4.470024 2.378324 5.908506 4.446809 4.198612 5.604089 6.380070 4.138074 2.762278 6.726102 1.532120 0.000000 6.711405 2.423059 6.432597 5.059292 5.432939 6.704507 7.004261 4.807680 3.705614 6.748139 1.533968 2.530776 0.000000 6.797382 2.337288 6.410085 5.056715 5.511754 7.001587 7.346711 4.102056 2.753903 6.805759 1.541716 2.591553 2.503410 0.000000 4.000186 2.914338 5.652073 4.262254 3.710984 4.904898 5.809594 4.430983 3.369288 6.573450 2.500106 1.374909 3.051546 3.852303 0.000000 4.000080 3.425369 6.810308 5.388577 5.013364 6.440083 7.340139 4.847793 3.393244 7.711486 2.499929 1.375022 3.572307 2.846787 2.416051 0.000000 6.709652 3.692277 7.760804 6.360912 6.582455 7.857145 8.272500 6.075967 4.841630 8.118604 2.500197 3.050511 1.374148 3.080132 3.601643 3.747637 0.000000 7.651715 2.680453 6.043477 4.830550 5.430921 6.514796 6.558406 4.825533 4.101104 6.129259 2.500201 3.571304 1.374122 3.486684 3.748370 4.777488 2.415899 0.000000 2.703367 4.209781 6.382866 5.104813 4.172280 5.168120 6.333838 5.369771 4.380845 7.478346 3.781844 2.380714 4.348879 4.970390 1.394927 2.789687 4.654149 5.087667 0.000000 2.703355 4.578428 7.427996 6.076918 5.363802 6.642738 7.761660 5.718573 4.399329 8.495997 3.781734 2.380829 4.728835 4.238991 2.789831 1.394867 4.767996 5.887090 2.415933 0.000000 7.689534 4.800924 8.653742 7.323481 7.600363 8.757277 9.076284 7.179913 6.067985 8.881060 3.782135 4.348333 2.379511 4.351976 4.654829 5.087151 1.395001 2.789779 5.635985 5.997950 0.000000 8.523955 4.074314 7.153963 6.041944 6.628002 7.576029 7.546901 6.157787 5.495198 7.108281 3.782073 4.728226 2.379430 4.648553 4.769206 5.887133 2.789722 1.394944 5.998920 6.920916 2.415979 0.000000 1.721033 4.894549 7.235711 5.953164 4.990739 6.061635 7.305022 5.947168 4.815910 8.391147 4.281111 2.748992 5.043572 5.125367 2.416085 2.415963 5.151892 6.015635 1.394849 1.394843 6.238434 6.968750 0.000000 8.540754 4.952828 8.388040 7.186992 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7.746987 5.960456 8.013535 7.198804 2.537836 4.589285 4.900231 4.831532 4.721992 3.290040 2.573326 3.283378 4.304290 5.334008 5.557180 1.801427 1.799506 0.000000 6.872590 2.842591 6.681609 5.327288 5.713951 7.269220 7.673649 4.272441 2.796953 7.171761 2.218862 2.840691 3.498248 1.104522 4.167695 2.876670 4.217474 4.416103 5.176262 4.201621 5.517828 5.672728 5.166552 6.142190 5.277248 5.489491 5.458543 7.729464 7.828973 8.646896 7.918924 4.567917 4.679416 2.908623 2.288371 8.224037 6.709601 7.269097 0.000000 7.010137 3.449456 7.740625 6.367476 6.850112 8.375708 8.668754 5.513973 4.070858 8.048061 2.199742 2.913943 2.732052 1.103869 4.266497 2.959201 2.941239 3.828416 5.299611 4.311281 4.116965 4.792510 5.293907 4.916654 6.019258 6.443812 6.808403 8.994676 8.812247 9.698701 8.705553 5.654613 6.143273 4.224510 3.811388 9.138088 7.610247 7.913416 1.791378 0.000000 8.055191 2.661832 6.738063 5.534498 6.342706 7.814493 7.873240 4.449657 3.246791 6.854080 2.169884 3.520080 2.741899 1.103065 4.695737 4.049511 3.620614 3.241883 5.958209 5.463706 4.648852 4.362365 6.254243 4.962882 5.285240 6.205933 6.310268 8.386769 8.431491 8.821166 7.997055 4.319722 5.075575 3.845397 2.805889 7.902407 6.248464 6.813388 1.793641 1.782591 0.000000 4.969494 2.696852 4.878863 3.608267 3.782580 4.882234 5.128087 4.103974 3.498990 5.387602 2.707343 2.172883 2.943229 4.227707 1.095180 3.425564 3.576623 3.517181 2.171877 3.919276 4.538981 4.488430 3.420294 4.933762 2.771056 3.011360 4.442379 5.844842 4.929995 6.225457 4.761349 4.589501 5.037584 3.286745 4.457874 6.408645 5.628639 4.932028 4.638075 4.722646 4.823546 0.000000 4.956085 3.989401 7.681899 6.195027 6.111561 7.622709 8.316913 5.621074 4.118942 8.386869 2.842945 2.184397 3.906929 2.582199 3.436446 1.094450 3.976544 5.242486 3.920939 2.161361 5.331924 6.332834 3.410852 6.377317 5.983479 5.495200 5.930162 8.161897 7.878242 9.370379 8.409990 6.191069 6.082833 3.626988 4.104748 9.461060 8.187735 8.333592 2.343354 2.379964 3.669620 4.341237 0.000000 5.977570 4.137879 8.122432 6.758108 7.119811 8.462324 8.709742 6.495866 5.238395 8.379367 2.758615 2.723927 2.181400 3.247494 3.388716 3.078614 1.096718 3.437627 4.194922 3.947878 2.173547 3.914370 4.412301 3.439826 6.033947 6.406828 7.427516 9.309232 8.601011 9.800784 8.412997 6.701733 7.374266 5.198941 5.534685 9.469323 8.226802 7.915509 4.072775 2.732403 3.900431 3.763158 3.271963 0.000000 8.371422 2.290985 5.225076 4.357657 5.581632 6.681239 6.220839 3.980726 3.617071 4.858076 2.765695 4.031394 2.165305 3.593618 4.282430 5.312995 3.427623 1.092785 5.667457 6.492972 3.917795 2.186762 6.617483 3.448728 3.626519 5.488658 6.086314 7.509217 7.208475 7.128360 5.994509 3.517609 5.020086 4.409517 4.025117 5.873014 4.449953 4.383310 4.411831 4.241968 3.235323 3.655116 5.591620 4.333717 0.000000 2.925823 4.949938 6.242924 5.093459 4.458077 5.214374 5.959157 5.868810 5.291536 7.090550 4.726262 3.460478 5.118191 6.031045 2.183386 3.920624 5.264096 5.919855 1.093970 3.446260 6.165240 6.730097 2.178752 6.847430 4.532498 3.366166 5.012874 6.078871 4.778185 6.976340 5.566842 6.628366 6.541763 4.600905 6.221735 7.971062 7.568064 6.707852 6.187802 6.315292 6.873222 2.515098 5.014824 5.003599 6.164343 0.000000 2.923583 5.744904 8.606774 7.155897 6.548114 7.838738 8.850650 7.003843 5.708545 9.562526 4.791942 3.458143 5.714763 5.000064 3.917919 2.187920 5.532898 7.070078 3.447203 1.093833 6.760657 8.066537 2.174691 7.940516 6.969741 5.696198 6.365024 8.330297 7.786029 9.882511 8.888773 7.811463 7.366900 4.839995 5.959708 10.574822 9.614853 9.485914 4.701949 4.804263 6.101729 5.013095 2.495052 4.635525 7.464472 4.345418 0.000000 7.858137 5.837461 9.522359 8.347895 8.933838 10.110769 10.075548 8.214932 7.185243 9.457599 4.737876 5.016971 3.448222 5.237334 5.307629 5.556422 2.174988 3.921000 6.064261 6.286600 1.095930 3.437462 6.499971 2.180923 7.433802 8.252751 9.429218 11.066170 10.195414 11.118937 9.572189 8.179008 9.213016 7.351150 7.516641 10.480791 9.308040 8.768447 6.240373 4.701577 5.495392 5.294710 5.746396 2.497382 5.013662 6.584826 6.944961 0.000000 9.811701 4.720161 7.210322 6.560123 7.768123 8.676199 8.019398 6.420407 6.115586 6.539335 4.753177 5.841853 3.444093 5.474482 5.924245 7.058157 3.913950 2.175725 7.168051 8.142619 3.436853 1.096193 8.168508 2.178332 5.656673 7.566612 8.420864 9.604186 9.051698 8.850014 7.529284 5.866380 7.471754 6.827178 6.499492 7.387190 6.222333 5.773380 6.483862 5.729002 5.060513 5.220056 7.336139 5.010530 2.517423 7.507556 9.095273 4.345979 0.000000 9.603625 6.066236 9.156963 8.278970 9.211188 10.211055 9.793284 8.196821 7.536601 8.709081 5.484310 6.219452 3.940481 6.107712 6.333959 7.157811 3.443169 3.447842 7.336498 8.067611 2.182513 2.182330 8.128186 1.095909 7.293422 8.741094 9.850072 11.202162 10.398199 10.720849 9.204030 7.862175 9.264373 8.002680 7.906683 9.613774 8.502310 7.894101 7.202070 5.910706 5.962075 5.890154 7.401463 4.345045 4.357139 7.692068 8.892831 2.515906 2.513639 0.000000 0.2001969 0.1684486 0.1090866 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= 288 288 289 290 290 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 100262 LenC2= 17422 LenP2D= 53698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.37D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1403.96991012461 -1404.11007054367 -0.140160419065 -1404.40228729929 -0.292216755621 -1404.40180033270 0.000486966590 -1404.43290572381 -0.031105391102 -1404.43405980001 -0.001154076201 -1404.43411887859 -0.000059078579 -1404.43413474646 -0.000015867870 -1404.43451078697 -0.000376040513 -1404.43451123500 -0.000000448028 -1404.43451155567 -0.000000320675 -1404.43451199560 -0.000000439928 -1404.43451202009 -0.000000024487 -1404.43451202142 -0.000000001333 -1404.43451202152 -0.000000000097 -1404.43451202167 -0.000000000155 -1404.43451202 16 1.400146641081e+03 -7.748416358829e+03 2.714408870157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211975. IVT= 292850 IEndB= 292850 NGot= 4160749568 MDV= 3141172894 LenX= 3141172894 LenY= 3141082453 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20763595e-01 3.78260461e-01 2.68190284e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001899309 -0.043941669 -0.015806160 0.023286925 0.020731773 -0.022238031 0.010521220 0.007246761 0.005237387 0.001605451 -0.014297882 0.008661398 -0.007340565 -0.007505974 -0.004329244 0.007050829 -0.013249606 -0.010295196 0.007916606 -0.007190883 -0.000308681 0.000553031 0.011268797 -0.006564128 0.035592843 0.000615875 0.017373279 0.008604705 0.000172454 0.011073201 -0.020921343 -0.003101603 0.016773375 -0.013309566 0.045634485 0.025014415 0.038818970 -0.029744543 0.026799724 -0.025026591 -0.000200308 0.009797868 0.004735335 -0.010950555 -0.020782889 -0.008398499 -0.025880795 0.003399385 -0.026322802 -0.001155111 -0.003879993 0.009910931 0.023780295 -0.015465770 0.006005820 0.000675697 -0.015228983 -0.005266191 -0.012799562 0.008567330 -0.013282181 -0.003357618 0.000095933 0.001636112 0.010130738 -0.006982129 0.000811769 0.027220211 0.011822578 -0.007009527 0.009658772 -0.008477295 -0.008938711 0.008568589 -0.004247469 -0.008198150 -0.001603911 0.000751413 -0.002561047 -0.001095224 0.006413698 0.004070583 -0.003226958 -0.000680661 0.000231819 -0.002015107 -0.006508190 0.006954143 0.003182704 0.000254709 -0.003786338 0.010435960 -0.010145772 -0.000530244 0.006305678 0.004758174 0.004375759 -0.004776643 0.000510802 -0.005074518 -0.007918108 -0.004684022 -0.007718059 -0.001839137 0.008721734 0.005892006 0.000542241 -0.001731771 -0.002419002 0.001891071 0.005815832 -0.007789955 0.009303134 -0.009528351 0.004136358 -0.005421035 -0.000170096 -0.006161081 0.000509806 -0.000522057 0.001766624 0.004542360 -0.004252692 0.000683244 0.006341562 -0.001091793 -0.000343845 0.005563789 0.004986152 -0.000054317 -0.006548430 0.003466790 0.005895937 -0.005135692 0.005225207 0.000991480 -0.003714127 -0.005020704 -0.001473391 -0.006148949 0.001331221 -0.006721568 -0.000968050 -0.000740440 0.002510371 0.005448154 -0.003374764 -0.004012071 0.004016574 -0.003794327 0.045634485 0.011804850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1404.47425854552 -1404.47440842010 -0.000149874576 -1404.47438584452 0.000022575578 -1404.47438523443 0.000000610091 -1404.47438666778 -0.000001433352 -1404.47438678325 -0.000000115471 -1404.47438686756 -0.000000084305 -1404.47438687138 -0.000000003821 -1404.47438687139 -0.000000000017 -1404.47438687151 -0.000000000118 -1404.47438687 10 1.398202231182e+03 -7.642016289864e+03 2.662440498143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211975. IVT= 292850 IEndB= 292850 NGot= 4160749568 MDV= 3141172894 LenX= 3141172894 LenY= 3141082453 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= 45150 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 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 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 C 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 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 0.74383 1.22402 0.97457 1.01043 1.08751 0.92747 1.80261 1.78589 1.79906 0.22778 0.22865 0.22769 0.91661 0.70843 0.87531 0.97955 0.64349 0.89480 1.13239 0.85932 0.93868 0.94916 0.95276 1.20516 1.24836 0.19776 0.41121 0.42010 1.15945 0.83080 0.83370 0.77562 1.01401 0.90648 1.07655 0.20153 0.05335 0.27588 1.17441 0.81407 0.73277 0.54572 0.82481 0.85762 0.89235 -0.00577 0.01396 0.07370 1.17430 0.81417 0.72409 0.63852 0.88484 0.86882 0.90320 0.15660 0.12416 0.20746 1.17430 0.81422 0.72538 0.62106 0.87995 0.87486 0.89970 0.15175 0.12231 0.16769 1.17437 0.81418 0.73403 0.61616 0.92640 0.84963 0.84226 0.22523 0.07754 0.13138 1.17428 0.81411 0.72592 0.64265 0.87360 0.91854 0.87817 0.12126 0.21845 0.14634 1.17440 0.81411 0.74094 0.64387 0.80950 0.89481 0.88072 0.03395 0.15407 0.11874 1.17428 0.81434 0.73387 0.69496 0.94136 0.80295 0.93561 0.22578 0.09747 0.22290 1.17448 0.81368 0.73857 0.57959 0.72799 0.87530 0.90241 -0.00214 0.04070 0.04051 1.17440 0.81388 0.75209 0.43437 0.80471 0.89321 0.88667 0.13751 -0.14703 -0.15845 1.17441 0.81386 0.75274 0.43517 0.89187 0.88612 0.80162 -0.12087 -0.10915 0.09046 1.17422 0.81423 0.72321 0.72062 0.92012 0.93533 0.86397 0.22756 0.26492 0.15078 1.17438 0.81396 0.75425 0.55233 0.79322 0.92673 0.89171 0.21346 0.11832 0.10310 1.17437 0.81399 0.74951 0.57740 0.80159 0.90277 0.91243 0.24015 0.02423 0.22403 1.17437 0.81401 0.75068 0.54746 0.89465 0.91832 0.80449 0.09768 0.19047 0.20026 1.17438 0.81401 0.75140 0.56458 0.93251 0.88397 0.79702 0.22718 0.08081 0.19499 1.17437 0.81407 0.75146 0.53800 0.80476 0.89760 0.91735 0.19815 -0.04816 0.17762 1.17437 0.81406 0.75089 0.53517 0.80873 0.93040 0.87981 0.19687 0.13624 -0.01063 1.17441 0.81412 0.75447 0.52733 0.91307 0.89286 0.79886 0.16620 -0.00020 0.19271 1.17442 0.81413 0.75409 0.52758 0.89472 0.91153 0.79680 -0.00195 0.16291 0.18698 1.17452 0.81397 0.75031 0.66488 0.85501 0.77927 0.89451 0.19045 -0.03093 0.02964 1.17442 0.81416 0.75485 0.53836 0.89829 0.90032 0.80373 0.05895 0.08439 0.21893 0.51322 0.27449 0.51667 0.25852 0.51599 0.26627 0.51569 0.26087 0.51474 0.28162 0.51717 0.25740 0.51193 0.31640 0.51310 0.27487 0.50946 0.27872 0.51587 0.26483 0.51770 0.28577 0.51316 0.26260 0.51468 0.26163 0.50793 0.30560 0.51233 0.26512 0.51032 0.25226 0.50837 0.23834 0.51196 0.22400 0.51717 0.22750 0.51633 0.23936 0.51195 0.20728 0.51165 0.23150 0.51180 0.23446 0.51628 0.25886 0.51634 0.25971 0.51604 0.25706 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 Cl O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.057677 -0.314908 -0.127368 0.076354 -0.496160 -0.431233 -0.391190 -0.513300 -0.265127 -0.643530 0.108916 0.408649 0.383774 -0.794977 -0.341459 -0.420463 -0.392387 -0.420851 -0.225225 -0.215910 -0.233844 -0.221197 -0.121624 -0.246380 0.212291 0.224815 0.217735 0.223437 0.203645 0.225431 0.171667 0.212034 0.211825 0.219298 0.196532 0.224236 0.223690 0.186469 0.222547 0.237419 0.253288 0.264035 0.255337 0.244308 0.280767 0.256853 0.253747 0.224861 0.223949 0.226900 0.00000 -1.86928171e-01 3.77628973e-01 4.59422850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4751 0.9598 1.1677 1.5845 -149.4375 -156.3114 -144.8548 -0.4409 -5.7509 -7.8888 0.7637 -6.1101 5.3464 -0.4409 -5.7509 -7.8888 -54.1964 164.9581 37.4297 7.6260 31.3834 -13.8664 -1.0187 23.6492 16.7589 24.1379 -6936.6318 -5522.9543 -1458.6322 -127.5746 32.0490 -135.5230 -413.7224 71.0637 -221.8557 -2019.0148 -1394.1881 -1142.0871 -196.1931 28.0299 -38.5495 0 -1404.4743869 7.372E-9 9.238E-6 0.5677917,-4.5427365,3.9749448,-0.3277817,-4.2756555,-5.8651512 C01 [X(C21H26Cl1N1O1)] -0.1869282 0.377629 0.4594228 @ -0.000001166 0.000017361 0.000027841 0.000042594 0.000004435 0.000015659 0.000000438 -0.000011770 -0.000014493 0.000009287 0.000007556 -0.000012714 -0.000002240 0.000000393 0.000006457 0.000007708 0.000000087 0.000002578 -0.000021287 0.000007582 -0.000006098 0.000006554 0.000004617 -0.000003348 -0.000015733 0.000014961 -0.000015118 0.000003946 -0.000005989 -0.000010498 -0.000030003 -0.000022236 0.000002641 0.000006083 0.000024144 0.000004329 -0.000005804 -0.000000296 0.000000093 0.000005430 0.000007893 0.000004350 -0.000003894 -0.000009275 0.000001800 -0.000005114 -0.000008525 0.000008114 0.000006615 -0.000002151 0.000006186 0.000001786 0.000008773 -0.000013820 -0.000003297 0.000003240 0.000016543 0.000002576 0.000012968 0.000017286 -0.000001859 -0.000000993 -0.000000798 -0.000001579 -0.000006095 -0.000004214 -0.000001193 -0.000036012 -0.000003460 -0.000004729 -0.000004461 -0.000001894 -0.000006126 -0.000001156 0.000000448 -0.000001429 -0.000000574 0.000005504 -0.000005321 -0.000001668 -0.000001054 -0.000000156 -0.000001069 -0.000003444 0.000001456 -0.000003384 0.000002034 -0.000001324 -0.000005118 -0.000008437 -0.000000738 -0.000006094 -0.000009774 0.000003327 0.000003261 -0.000006463 -0.000000023 0.000005568 -0.000004288 0.000006797 0.000002230 0.000002383 0.000007331 0.000006398 0.000001647 -0.000001235 0.000000179 -0.000012764 -0.000001455 0.000000554 -0.000015315 -0.000002350 -0.000004384 -0.000013027 0.000005133 0.000008780 0.000001819 0.000004003 0.000006730 0.000005457 0.000004441 0.000006378 -0.000003550 -0.000000228 -0.000003416 0.000002147 0.000005505 0.000005016 0.000011449 -0.000000145 -0.000003767 0.000005758 -0.000003785 -0.000001504 -0.000004994 -0.000002544 -0.000006493 0.000007948 0.000001486 0.000001813 0.000016683 -0.000002309 -0.000005600 0.000004853 -0.000002579 -0.000003074 -0.000008308 -0.000002853 -0.000005811 -0.000004134 317.6837999999998 AuxInfo=1/0/N:14,10,24,21,22,6,17,18,5,15,16,19,20,8,7,9,13,12,23,4,11,1,3,2/E:(4,5)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:50ClONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s2s8;s3;s2;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000002781 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H26ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.6837999999998 0 1 AuxInfo=1/0/N:14,10,24,21,22,6,17,18,5,15,16,19,20,8,7,9,13,12,23,4,11,1,3,2/E:(4,5)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:50ClONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s2s8;s3;s2;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11119.inp" -scrdir="/scratch/" chk=000002781-Freq.chk nprocshared=8 mem=31GB #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 000002781 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000314 0.000065 0.073680 0.024149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.844728e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2176.8991914022 300 692 300 92 92 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.6837999999998 AuxInfo=1/0/N:14,10,24,21,22,6,17,18,5,15,16,19,20,8,7,9,13,12,23,4,11,1,3,2/E:(4,5)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:50ClONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s2s8;s3;s2;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.796043 0.000000 8.509012 4.342232 0.000000 7.258520 3.037406 1.495300 0.000000 6.305143 3.899024 2.399728 1.559435 0.000000 7.141032 5.294033 2.379875 2.488901 1.563532 0.000000 8.257036 5.316786 1.484062 2.370903 2.453688 1.545877 0.000000 7.712264 2.420810 2.516096 1.541124 2.599530 3.782321 3.747612 0.000000 6.824368 1.476082 3.893668 2.574688 3.195979 4.675249 4.929999 1.533758 0.000000 9.564593 4.636965 1.472200 2.504471 3.760181 3.741108 2.473201 3.155097 4.518890 0.000000 6.192004 1.491559 5.742847 4.358323 4.922761 6.378721 6.576656 3.809354 2.518687 6.078839 0.000000 4.649732 2.469212 6.002694 4.527964 4.602487 6.039458 6.541538 4.323133 3.036934 6.621785 1.543612 0.000000 6.862745 2.407106 6.384526 5.148236 5.898450 7.205496 7.168395 4.802589 3.792163 6.432317 1.545213 2.538420 0.000000 7.005201 2.491359 6.716095 5.372084 5.938468 7.462027 7.708487 4.436156 3.016974 7.033103 1.549442 2.589116 2.512228 0.000000 4.106483 2.935149 5.522262 4.131928 4.031633 5.267970 5.776429 4.426886 3.522384 6.194743 2.543010 1.420542 3.102933 3.893439 0.000000 4.110524 3.654330 7.081726 5.587254 5.398820 6.852519 7.573759 5.268948 3.867338 7.836838 2.606619 1.414864 3.636094 2.958835 2.435584 0.000000 6.692645 3.733613 7.658850 6.389814 6.968519 8.258440 8.313834 6.137666 5.029594 7.742365 2.564041 2.996701 1.418135 3.230647 3.522560 3.742987 0.000000 8.012721 2.703306 6.076414 5.084727 6.133537 7.284572 6.944540 4.785444 4.157795 5.806933 2.579363 3.743617 1.415759 3.442018 4.038998 4.964703 2.442366 0.000000 2.797693 4.272295 6.238830 4.925577 4.395691 5.436743 6.200378 5.424227 4.606519 7.085239 3.857161 2.466857 4.410286 5.054168 1.409117 2.826681 4.558232 5.385387 0.000000 2.794725 4.803936 7.668763 6.211007 5.688260 6.997203 7.918110 6.141156 4.882143 8.574366 3.903906 2.465928 4.807504 4.372854 2.824105 1.415704 4.734737 6.120790 2.458531 0.000000 7.709541 4.850260 8.520374 7.374557 8.061513 9.244481 9.142176 7.208661 6.242767 8.414187 3.868413 4.359033 2.458571 4.472385 4.670259 5.108190 1.411699 2.825096 5.618986 5.993495 0.000000 8.877341 4.109335 7.130040 6.276042 7.350057 8.383771 7.915010 6.098480 5.564541 6.674561 3.877900 4.901191 2.454421 4.628671 5.068232 6.060087 2.817772 1.414154 6.305544 7.138109 2.441960 0.000000 1.825779 5.028442 7.276862 5.906121 5.224342 6.334242 7.282943 6.188255 5.171194 8.222584 4.366422 2.823955 5.097436 5.222884 2.424675 2.427140 5.058074 6.272698 1.410043 1.405147 6.198297 7.221530 0.000000 8.750077 5.006095 8.292160 7.330820 8.235081 9.306028 8.967831 7.197520 6.472071 7.946960 4.388518 5.157419 2.844573 5.056070 5.340906 6.127274 2.449247 2.454160 6.414946 7.091882 1.414543 1.413299 7.197542 0.000000 6.973709 2.651120 2.154708 1.120899 2.199150 3.065806 2.780204 2.169560 2.768874 2.695444 3.873798 4.067372 4.394409 5.105556 3.510585 5.293442 5.584993 4.257978 4.413647 5.946285 6.467212 5.360560 5.556110 6.376614 0.000000 5.262459 3.763785 3.283108 2.208495 1.103821 2.227251 3.179250 3.179188 3.310367 4.501003 4.509003 3.902943 5.441947 5.648971 3.143021 4.660429 6.353322 5.854184 3.332078 4.802428 7.457965 7.035469 4.199445 7.764276 2.357771 0.000000 6.407020 4.152961 3.005509 2.202961 1.105402 2.209366 3.252834 2.631942 3.098211 4.398800 5.111979 4.777807 6.296805 5.882742 4.469944 5.348308 7.372026 6.649951 4.791749 5.629150 8.566992 7.953253 5.359360 8.829349 3.043100 1.779379 0.000000 7.707552 5.999704 2.870408 3.172323 2.204338 1.103486 2.185500 4.194785 5.158543 4.258301 7.109532 6.777816 8.060155 8.050818 6.128397 7.466439 9.146703 8.165819 6.248708 7.578022 10.190736 9.318755 6.995943 10.273824 3.964213 2.998150 2.339254 0.000000 6.682280 5.865784 3.322301 3.314846 2.234225 1.104051 2.208576 4.686586 5.390034 4.558779 6.793091 6.248478 7.539461 7.980428 5.285160 7.009227 8.458031 7.693160 5.199153 6.959134 9.403035 8.718746 6.105857 9.526652 3.622527 2.406662 2.926521 1.784180 0.000000 9.218305 6.322955 2.139888 3.343739 3.402366 2.226900 1.105205 4.568373 5.868916 2.816510 7.629581 7.634056 8.210539 8.712671 6.879350 8.647487 9.379210 7.907200 7.265034 8.973772 10.173991 8.833083 8.325989 9.930632 3.825382 4.194400 4.033547 2.423782 2.784702 0.000000 8.097576 5.371538 2.164515 2.771734 2.959409 2.201052 1.122074 4.258624 5.281130 2.706845 6.535805 6.466493 6.914053 7.812849 5.538840 7.588665 7.969048 6.625624 5.937253 7.901851 8.674079 7.455449 7.146901 8.446632 2.720439 3.357066 3.950755 3.074467 2.413077 1.799605 0.000000 8.620694 2.583494 2.742270 2.188744 3.548135 4.542393 4.154907 1.106924 2.148620 2.830596 4.038998 4.875596 4.783576 4.569467 5.051144 5.920609 6.187850 4.474965 6.187833 6.926914 7.122035 5.697301 7.021561 6.919098 2.551971 4.132971 3.690275 4.973017 5.469552 4.872177 4.581660 0.000000 8.131019 3.379579 2.770537 2.164260 2.789587 3.826086 3.956807 1.107752 2.165418 3.586513 4.656575 5.067322 5.785751 5.061080 5.235197 5.815188 7.097228 5.832972 6.093424 6.606994 8.222740 7.160365 6.712935 8.255662 3.081334 3.567179 2.430791 3.938787 4.825793 4.610511 4.703071 1.782052 0.000000 5.862860 2.130873 4.211482 2.791636 2.830273 4.389947 4.979707 2.195688 1.109789 5.104449 2.733327 2.645957 4.146481 3.307882 3.045650 3.245038 5.196766 4.776752 3.882186 4.045452 6.501424 6.170686 4.296440 6.920871 3.029920 2.718160 2.592082 4.844441 4.969618 5.955213 5.338652 3.086713 2.586002 0.000000 7.468215 2.126772 4.689444 3.521543 4.132274 5.585641 5.839361 2.177434 1.109414 5.220001 2.852889 3.572247 4.170307 2.741938 4.360626 4.147059 5.368085 4.558479 5.437341 5.270829 6.592054 5.952555 5.806693 6.844619 3.813484 4.318368 3.822437 5.932426 6.361407 6.703157 6.278546 2.517614 2.443632 1.801151 0.000000 10.453005 5.736331 2.116054 3.445485 4.496865 4.135903 2.712732 4.114720 5.548370 1.104886 7.183000 7.704382 7.515565 8.113994 7.227717 8.903465 8.816658 6.832471 8.045688 9.596143 9.440316 7.618439 9.192365 8.906434 3.721561 5.312460 5.093842 4.487002 4.920295 2.602641 2.996622 3.781755 4.357177 6.103556 6.200221 0.000000 9.942500 4.339992 2.127421 2.795084 4.225970 4.503436 3.426426 2.866053 4.206087 1.103671 5.810376 6.573462 6.179975 6.571577 6.377680 7.768290 7.552948 5.488077 7.412432 8.652933 8.231743 6.389047 8.475686 7.726450 3.036973 4.977895 4.685006 4.936050 5.409758 3.784735 3.747498 2.202237 3.275552 4.980733 4.716355 1.781642 0.000000 9.363201 4.535123 2.170383 2.816475 4.081850 4.103633 2.808853 3.628319 4.757374 1.120834 5.870603 6.410066 5.979327 6.973829 5.863520 7.717773 7.210721 5.247820 6.773537 8.447322 7.746987 5.960457 8.013535 7.198804 2.537836 4.589285 4.900231 4.831531 4.721992 3.290040 2.573326 3.283378 4.304290 5.334008 5.557180 1.801426 1.799506 0.000000 6.872590 2.842591 6.681609 5.327287 5.713951 7.269220 7.673649 4.272440 2.796953 7.171761 2.218862 2.840691 3.498248 1.104522 4.167696 2.876671 4.217474 4.416103 5.176263 4.201621 5.517829 5.672728 5.166552 6.142191 5.277249 5.489490 5.458543 7.729463 7.828973 8.646896 7.918924 4.567917 4.679416 2.908623 2.288370 8.224037 6.709602 7.269097 0.000000 7.010137 3.449456 7.740625 6.367475 6.850111 8.375708 8.668754 5.513972 4.070858 8.048062 2.199742 2.913943 2.732051 1.103869 4.266497 2.959201 2.941239 3.828416 5.299612 4.311281 4.116965 4.792511 5.293907 4.916654 6.019258 6.443812 6.808402 8.994676 8.812247 9.698701 8.705553 5.654613 6.143273 4.224509 3.811387 9.138087 7.610247 7.913416 1.791378 0.000000 8.055190 2.661831 6.738062 5.534497 6.342705 7.814493 7.873240 4.449656 3.246791 6.854080 2.169884 3.520079 2.741898 1.103065 4.695737 4.049511 3.620614 3.241882 5.958209 5.463705 4.648852 4.362365 6.254242 4.962882 5.285239 6.205932 6.310268 8.386769 8.431491 8.821166 7.997054 4.319722 5.075575 3.845396 2.805889 7.902406 6.248464 6.813388 1.793641 1.782590 0.000000 4.969494 2.696852 4.878863 3.608267 3.782580 4.882234 5.128087 4.103974 3.498989 5.387603 2.707343 2.172882 2.943229 4.227707 1.095179 3.425564 3.576623 3.517181 2.171877 3.919275 4.538981 4.488430 3.420294 4.933762 2.771056 3.011360 4.442379 5.844841 4.929995 6.225457 4.761349 4.589500 5.037584 3.286744 4.457874 6.408645 5.628639 4.932029 4.638075 4.722646 4.823545 0.000000 4.956085 3.989401 7.681898 6.195026 6.111560 7.622709 8.316912 5.621073 4.118942 8.386869 2.842944 2.184397 3.906928 2.582199 3.436446 1.094450 3.976544 5.242486 3.920939 2.161360 5.331924 6.332834 3.410852 6.377317 5.983478 5.495199 5.930162 8.161896 7.878241 9.370379 8.409990 6.191069 6.082832 3.626987 4.104747 9.461059 8.187734 8.333592 2.343354 2.379964 3.669619 4.341236 0.000000 5.977570 4.137879 8.122432 6.758108 7.119811 8.462325 8.709742 6.495865 5.238395 8.379367 2.758615 2.723928 2.181400 3.247494 3.388715 3.078614 1.096719 3.437627 4.194922 3.947877 2.173547 3.914371 4.412300 3.439826 6.033947 6.406828 7.427516 9.309231 8.601011 9.800785 8.412998 6.701733 7.374265 5.198941 5.534685 9.469323 8.226802 7.915510 4.072775 2.732403 3.900431 3.763158 3.271962 0.000000 8.371422 2.290984 5.225076 4.357657 5.581632 6.681240 6.220840 3.980726 3.617071 4.858077 2.765695 4.031394 2.165306 3.593618 4.282430 5.312995 3.427623 1.092785 5.667458 6.492972 3.917795 2.186762 6.617483 3.448727 3.626519 5.488658 6.086314 7.509217 7.208476 7.128360 5.994509 3.517609 5.020086 4.409517 4.025117 5.873014 4.449953 4.383310 4.411831 4.241968 3.235322 3.655116 5.591620 4.333717 0.000000 2.925824 4.949937 6.242923 5.093458 4.458077 5.214373 5.959156 5.868809 5.291535 7.090550 4.726261 3.460478 5.118191 6.031045 2.183385 3.920624 5.264096 5.919855 1.093969 3.446260 6.165240 6.730096 2.178752 6.847430 4.532497 3.366166 5.012873 6.078870 4.778184 6.976340 5.566842 6.628365 6.541762 4.600904 6.221735 7.971061 7.568064 6.707851 6.187802 6.315291 6.873221 2.515097 5.014823 5.003599 6.164343 0.000000 2.923583 5.744904 8.606774 7.155897 6.548114 7.838738 8.850650 7.003842 5.708546 9.562527 4.791942 3.458144 5.714762 5.000065 3.917919 2.187920 5.532898 7.070078 3.447203 1.093834 6.760657 8.066538 2.174691 7.940516 6.969741 5.696198 6.365025 8.330297 7.786029 9.882512 8.888773 7.811463 7.366900 4.839995 5.959708 10.574822 9.614854 9.485914 4.701949 4.804263 6.101729 5.013095 2.495052 4.635525 7.464473 4.345419 0.000000 7.858137 5.837460 9.522358 8.347895 8.933838 10.110769 10.075548 8.214932 7.185242 9.457599 4.737876 5.016971 3.448222 5.237335 5.307628 5.556422 2.174987 3.921000 6.064261 6.286600 1.095929 3.437462 6.499970 2.180923 7.433802 8.252751 9.429218 11.066169 10.195413 11.118937 9.572189 8.179008 9.213016 7.351150 7.516641 10.480791 9.308040 8.768447 6.240373 4.701577 5.495392 5.294710 5.746396 2.497382 5.013661 6.584826 6.944961 0.000000 9.811700 4.720160 7.210321 6.560122 7.768123 8.676199 8.019397 6.420407 6.115586 6.539335 4.753177 5.841852 3.444093 5.474482 5.924244 7.058157 3.913949 2.175724 7.168051 8.142618 3.436853 1.096193 8.168507 2.178331 5.656673 7.566611 8.420864 9.604185 9.051698 8.850013 7.529283 5.866379 7.471753 6.827178 6.499491 7.387189 6.222332 5.773380 6.483862 5.729002 5.060513 5.220056 7.336138 5.010530 2.517423 7.507555 9.095273 4.345979 0.000000 9.603626 6.066236 9.156963 8.278970 9.211188 10.211056 9.793284 8.196821 7.536601 8.709081 5.484310 6.219452 3.940482 6.107713 6.333959 7.157811 3.443169 3.447842 7.336499 8.067611 2.182513 2.182331 8.128186 1.095909 7.293422 8.741093 9.850073 11.202162 10.398199 10.720850 9.204030 7.862175 9.264373 8.002681 7.906683 9.613774 8.502310 7.894101 7.202071 5.910706 5.962075 5.890155 7.401463 4.345046 4.357139 7.692068 8.892832 2.515906 2.513639 0.000000 C21H26ClNO 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 0 317.6837999999998 AuxInfo=1/0/N:14,10,24,21,22,6,17,18,5,15,16,19,20,8,7,9,13,12,23,4,11,1,3,2/E:(4,5)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:50ClONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s2s8;s3;s2;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2001969 0.1684487 0.1090866 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= 20100 NPrTT= 100262 LenC2= 17422 LenP2D= 53698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.37D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1404.06154794437 -1404.18301796159 -0.121470017218 -1404.44821237750 -0.265194415912 -1404.45136003535 -0.003147657852 -1404.47263992202 -0.021279886664 -1404.47403515399 -0.001395231971 -1404.47412893089 -0.000093776907 -1404.47414471227 -0.000015781374 -1404.47439668744 -0.000251975167 -1404.47439663940 0.000000048040 -1404.47439720720 -0.000000567808 -1404.47439743539 -0.000000228182 -1404.47439746626 -0.000000030878 -1404.47439746751 -0.000000001245 -1404.47439746760 -0.000000000092 -1404.47439746770 -0.000000000095 -1404.47439747 16 1.398202193356e+03 -7.642016373896e+03 2.662440591670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212475. IVT= 293350 IEndB= 293350 NGot= 4160749568 MDV= 3141172394 LenX= 3141172394 LenY= 3141081953 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= 45150 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 4160748764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032933773. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.02D+02 6.97D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 8.41D+01 2.14D+00. 150 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 4.99D-01 8.07D-02. 150 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 3.78D-04 2.54D-03. 81 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 6.62D-08 1.88D-05. 5 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 7.02D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 2.26D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 689 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.317 14.199 279.706 3.659 7.657 199.010 391.040 53.659 474.138 10.906 20.299 370.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5013.700S 2017-04-13T02:55:48.000+02:00 -100.70425 -18.76204 -13.97841 -9.97484 -9.97143 -9.93933 -9.92543 -9.92528 -9.92404 -9.92243 -9.91797 -9.91482 -9.91397 -9.90841 -9.90476 -9.90383 -9.90338 -9.90335 -9.90286 -9.89826 -9.89535 -9.88945 -9.88703 -9.88506 -9.18327 -7.00898 -6.99535 -6.99498 -0.93078 -0.83764 -0.81319 -0.77959 -0.76511 -0.72676 -0.70193 -0.69456 -0.68876 -0.67216 -0.66930 -0.65268 -0.63025 -0.59975 -0.58341 -0.56264 -0.55545 -0.53951 -0.53808 -0.51331 -0.50834 -0.48948 -0.47104 -0.46118 -0.43889 -0.43120 -0.42709 -0.42581 -0.41760 -0.40688 -0.40042 -0.39366 -0.39175 -0.38937 -0.38421 -0.37852 -0.37013 -0.36979 -0.36105 -0.35207 -0.34786 -0.34645 -0.33722 -0.33252 -0.32745 -0.32267 -0.31477 -0.31235 -0.30368 -0.29942 -0.29726 -0.29593 -0.29009 -0.28564 -0.27609 -0.27031 -0.26940 -0.25860 -0.24356 -0.22948 -0.22258 -0.21511 -0.20877 -0.15480 -0.05593 -0.05431 -0.03755 -0.03249 -0.01616 0.05600 0.07416 0.07453 0.08236 0.08412 0.09108 0.09425 0.09848 0.10340 0.11275 0.11645 0.11676 0.12105 0.12636 0.13402 0.13710 0.13911 0.13921 0.14020 0.14276 0.14461 0.14958 0.15273 0.15996 0.16064 0.16719 0.16976 0.17555 0.18086 0.18484 0.18904 0.19419 0.19556 0.20473 0.21037 0.21425 0.21841 0.22628 0.22907 0.23012 0.24024 0.24531 0.25056 0.25099 0.25852 0.27160 0.27403 0.27709 0.27752 0.28079 0.28309 0.28989 0.29491 0.30599 0.31044 0.31643 0.31967 0.32166 0.32648 0.33665 0.34342 0.34703 0.34889 0.35164 0.35702 0.35899 0.36248 0.36596 0.37087 0.37581 0.37822 0.38736 0.39219 0.39440 0.39821 0.40552 0.41235 0.41439 0.41729 0.41957 0.42291 0.42794 0.43444 0.43921 0.44719 0.45294 0.45888 0.46280 0.46567 0.47678 0.48033 0.48894 0.49897 0.50358 0.51590 0.51848 0.52440 0.53617 0.54426 0.55893 0.56683 0.56760 0.59509 0.60659 0.61336 0.61562 0.62310 0.62987 0.63512 0.64859 0.65767 0.67491 0.69395 0.70025 0.72064 0.73538 0.74180 0.77488 0.79076 0.80179 0.82538 0.84432 0.85613 0.87083 0.87846 0.89622 0.90989 0.91042 0.92018 0.92687 0.93483 0.95308 0.95579 0.96435 0.97849 0.98047 0.98727 0.99482 1.01391 1.03137 1.03384 1.04617 1.05615 1.06960 1.07121 1.07703 1.08283 1.10170 1.11447 1.12602 1.13468 1.14424 1.14644 1.16403 1.17171 1.17712 1.19293 1.22205 1.22954 1.24535 1.24750 1.26256 1.27810 1.28644 1.32300 1.33392 1.35353 1.40735 1.43096 1.46770 1.49476 1.51879 1.53496 1.58731 1.86154 5.87397 5.90536 5.90976 8.80417 22.28539 22.37773 22.48347 22.52773 22.54859 22.56165 22.56729 22.56744 22.58825 22.60749 22.61970 22.63974 22.64563 22.67028 22.68591 22.69079 22.70053 22.70525 22.71547 22.77391 22.78631 31.56643 41.59410 217.70561 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 Cl O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.057716 -0.314867 -0.127341 0.076150 -0.496030 -0.431256 -0.391206 -0.513389 -0.265126 -0.643541 0.109045 0.408746 0.383820 -0.795036 -0.341821 -0.420446 -0.392254 -0.421260 -0.225246 -0.215971 -0.233905 -0.221121 -0.121500 -0.246377 0.212384 0.224805 0.217734 0.223435 0.203643 0.225431 0.171678 0.212101 0.211867 0.219299 0.196499 0.224226 0.223697 0.186453 0.222534 0.237415 0.253260 0.264248 0.255318 0.244226 0.281031 0.256868 0.253766 0.224895 0.223929 0.226907 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 Cl O N C C C C C C C C C C C C C C C C C C C C C -0.057716 -0.314867 -0.127341 0.288534 -0.053491 -0.004178 0.005903 -0.089421 0.150672 -0.009165 0.109045 0.408746 0.383820 -0.081828 -0.077573 -0.165128 -0.148028 -0.140229 0.031622 0.037795 -0.009011 0.002808 -0.121500 -0.019470 0.00000 1.27090110e-01 -4.61291899e-01 3.99769750e-01 2.37317155e+02 1.41991406e+01 2.79705676e+02 3.65862246e+00 7.65663862e+00 1.99010026e+02 -6.3875 -2.9253 -0.0012 -0.0003 0.0014 2.9254 7.9389 20.0044 29.0575 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7949 19.7339 29.0567 30.2251 40.1792 46.3012 66.2682 80.8340 98.0749 127.3197 148.8063 166.9090 180.2005 207.0122 220.0075 222.8304 250.4765 274.8242 280.1022 284.8644 301.6418 309.5132 335.4087 348.7143 356.2329 403.6458 407.2010 429.0504 438.6981 449.1109 483.5724 509.1527 549.5793 557.0248 604.8694 618.1220 620.1550 625.1682 632.7393 707.9387 715.0165 725.9737 740.0426 772.3621 788.1842 812.2937 832.3954 834.0076 850.4922 859.9371 870.0080 895.8969 920.6584 929.5283 935.9231 956.0559 959.3131 972.9211 984.3581 989.9611 998.7621 999.5228 1004.0087 1023.0850 1026.1872 1047.6956 1050.9634 1061.6919 1066.6033 1071.1243 1076.1726 1093.1241 1103.8825 1112.2324 1119.4447 1129.2605 1149.5188 1170.9046 1178.3284 1185.9262 1186.9115 1198.7364 1199.5845 1212.5253 1223.0356 1231.4655 1239.0324 1255.6913 1279.1765 1295.6671 1296.1956 1312.7132 1313.5834 1336.9836 1341.7411 1363.7944 1365.8753 1370.3476 1379.2893 1380.2161 1391.8686 1432.5428 1433.1404 1445.6381 1465.3979 1466.5906 1470.0655 1473.6197 1474.7499 1477.3433 1479.9904 1480.8407 1488.1810 1492.7068 1583.4060 1591.0095 1596.5951 1610.9530 2829.4281 2842.0278 2855.0080 2950.8089 2985.8490 2989.5015 3000.7218 3007.6961 3017.6155 3024.6993 3033.8494 3048.3546 3058.1209 3078.7227 3085.0293 3085.3473 3097.9492 3118.5577 3126.9517 3140.3260 3145.1727 3147.3634 3158.2901 3168.0032 3172.1943 3178.6229 4.2196 3.7385 4.3961 3.9350 4.3547 4.3785 2.8812 3.3011 4.0251 4.4980 1.9280 5.3454 3.8204 2.5535 1.2086 3.3613 4.7744 3.2052 2.8752 1.7061 2.1340 2.6377 3.9945 3.9230 2.6278 2.8711 2.9272 4.9481 2.7086 3.0089 3.9198 3.2139 3.4148 3.4634 3.6631 5.9401 2.8237 7.1169 4.9248 1.7621 5.3547 3.7903 1.9456 1.8600 2.0414 1.8308 1.4398 1.8356 1.8896 1.2489 1.7160 2.5612 2.5347 1.8119 1.9147 1.3541 1.6809 1.3734 1.3787 5.7754 3.8327 1.3659 2.1670 2.6058 2.1333 2.9359 2.9891 2.3334 1.7160 1.9391 2.1495 1.7403 1.3682 2.0795 1.4641 1.9432 1.8003 1.0542 1.6676 1.1279 1.1366 1.8850 1.3236 2.7360 1.7415 1.7746 2.5239 1.3421 1.2724 1.2598 1.2888 1.2229 1.3339 1.4589 1.4778 2.5603 1.7820 1.5763 1.3744 7.3500 2.9411 1.1707 2.2186 1.0885 1.0847 1.1226 1.0584 1.6723 1.0521 1.2755 1.5221 1.2975 1.0926 1.0919 7.5567 6.3589 6.1279 6.1181 1.0722 1.0725 1.0649 1.0550 1.0660 1.0364 1.0609 1.0980 1.0670 1.0721 1.0833 1.1014 1.1027 1.1002 1.0998 1.1045 1.0997 1.0853 1.0880 1.0938 1.0886 1.0882 1.0991 1.0959 1.0968 1.0949 0.0001 0.0009 0.0022 0.0021 0.0041 0.0055 0.0075 0.0127 0.0228 0.0430 0.0252 0.0877 0.0731 0.0645 0.0345 0.0983 0.1765 0.1426 0.1329 0.0816 0.1144 0.1489 0.2648 0.2811 0.1965 0.2756 0.2860 0.5367 0.3071 0.3576 0.5400 0.4909 0.6077 0.6331 0.7896 1.3372 0.6398 1.6388 1.1617 0.5203 1.6129 1.1770 0.6278 0.6537 0.7472 0.7117 0.5878 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12.1271 23.1355 3.5947 6.4208 54.5540 0.0731 6.4684 6.5266 1.8622 20.0414 33.2301 0.2553 0.3375 0.6649 0.1729 0.8364 47.3992 1.3599 44.0842 20.3709 12.5909 21.4247 40.7753 3.0991 3.9890 48.1434 52.1027 21.3480 5.2107 1.2669 10.8169 5.7095 13.6526 0.6976 7.2760 8.6733 1.2020 18.1682 4.9845 18.8433 12.7698 4.6140 27.7748 5.4727 12.8805 0.8480 1.1625 3.4041 3.4008 1.2436 4.1406 3.1857 9.7638 3.0465 18.4211 2.1829 18.6971 2.6386 14.5555 7.7659 4.5609 5.4366 13.0217 66.5989 16.6286 13.6027 22.8993 2.9824 10.6091 5.9182 3.6543 0.5806 15.9188 7.9979 66.1405 44.0571 197.1536 36.2297 15.2371 12.8862 41.9292 56.2309 40.1040 52.1681 69.8026 33.2624 3.6807 37.5620 21.4252 77.4264 18.8343 4.1812 3.3395 32.8434 2.7776 5.3062 32.3858 7.3549 1.4452 7.9202 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.10 -0.03 -0.06 0.01 -0.06 0.00 0.04 0.07 -0.05 0.03 0.05 0.01 0.02 0.06 0.14 0.00 0.12 0.19 0.04 0.17 0.04 0.00 -0.05 -0.03 0.00 -0.09 0.01 0.07 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