Gaussian 09 GINC-KIMIK2069 CBGUSER 000262009 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 377.7372999999997 0 1 AuxInfo=1/0/N:21,22,28,29,23,25,24,26,20,27,18,14,16,15,17,19,9,10,11,7,8,13,6,5,12,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53ClONCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s5;s3s6;s9;s1s6;s11s12;s7;s8;s7;s8;s11;s13;s18;s3;s3;s14;s15;s16;s17;s19s20;s23s25;s24s26;s9;s10;s10;s2;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s20;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2238.inp" -scrdir="/scratch/" chk=000262009.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000262009 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 35 16 14 12 12 12 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 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 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 3 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 29 12 4 33 10 21 22 5 7 8 6 9 10 12 14 16 15 17 11 30 31 32 13 18 13 19 23 34 24 35 25 36 26 37 20 38 27 39 27 46 40 41 42 43 44 45 28 47 29 48 28 49 29 50 51 52 53 1.7217 1.4492 0.9924 1.5057 1.4919 1.4944 1.5305 1.5307 1.5277 1.44 1.3759 1.5092 1.3822 1.4034 1.4008 1.4027 1.4012 1.4288 1.0942 1.1183 1.1162 1.4179 1.4312 1.4311 1.4303 1.3968 1.0903 1.3969 1.0927 1.3983 1.0905 1.398 1.09 1.3722 1.0893 1.3733 1.091 1.425 1.0892 1.1043 1.1071 1.1009 1.0999 1.1021 1.1019 1.3991 1.0887 1.3988 1.0886 1.3975 1.0886 1.3984 1.0886 1.0895 1.0883 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 10 21 2 2 2 5 5 7 4 4 6 5 5 10 4 4 14 4 4 15 5 5 11 3 3 3 6 6 31 9 9 13 1 1 6 11 11 12 7 7 23 8 8 24 7 7 25 8 8 26 11 11 20 13 13 27 18 18 27 3 3 3 40 40 41 3 3 3 43 43 44 14 14 28 15 15 29 16 16 28 17 17 29 19 19 20 23 23 25 24 24 26 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 33 21 22 22 5 7 8 7 8 8 6 9 9 10 12 12 14 16 16 15 17 17 11 30 30 6 31 32 31 32 32 13 18 18 6 13 13 12 19 19 23 34 34 24 35 35 25 36 36 26 37 37 20 38 38 27 39 39 27 46 46 40 41 42 41 42 42 43 44 45 44 45 45 28 47 47 29 48 48 28 49 49 29 50 50 20 51 51 25 52 52 26 53 53 111.4309 111.693 109.2109 110.5353 109.732 106.4222 104.6879 113.409 112.646 109.3998 120.8921 119.6884 119.4031 122.0861 118.5993 119.3138 120.4892 119.9871 119.5199 118.7994 121.3096 119.8811 121.9869 121.0858 116.9272 111.2735 106.7474 112.3 109.0094 111.6281 105.55 119.424 121.1579 119.416 119.4378 117.4398 123.1218 117.3722 119.0591 123.5675 120.1388 120.1917 119.6677 120.0181 119.3317 120.6492 120.2039 119.7911 119.9951 119.874 120.4348 119.6901 120.3399 118.6806 120.9796 120.3216 119.5568 120.1214 120.2424 120.96 118.7976 107.987 114.9901 109.9479 108.7486 106.8483 108.0182 115.0706 109.0046 108.7514 108.4375 108.4484 106.8201 120.1939 119.8267 119.9786 120.0938 119.8588 120.0472 120.155 119.7904 120.0541 120.2325 119.7693 119.998 120.6202 120.6806 118.6991 119.7853 120.0721 120.1418 119.9002 120.0479 120.0519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 21 21 21 22 22 22 10 10 10 22 22 22 10 10 10 21 21 21 2 2 7 7 8 8 2 2 5 5 8 8 2 2 5 5 7 7 4 4 9 9 4 4 6 6 5 5 5 12 12 12 5 5 10 10 4 4 16 16 4 4 14 14 4 4 17 17 4 4 15 15 5 5 30 30 9 9 18 18 9 9 13 13 1 1 6 6 11 11 12 12 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 11 11 38 38 13 13 39 39 18 18 46 46 14 14 47 47 15 15 48 48 16 16 49 49 17 17 50 50 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 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 4 4 4 10 10 10 10 10 10 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 11 11 11 11 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 20 20 20 20 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 5 7 8 6 31 32 6 31 32 40 41 42 40 41 42 43 44 45 43 44 45 6 9 6 9 6 9 14 16 14 16 14 16 15 17 15 17 15 17 10 12 10 12 11 30 11 30 3 31 32 3 31 32 1 13 1 13 23 34 23 34 25 36 25 36 24 35 24 35 26 37 26 37 13 18 13 18 12 19 12 19 20 38 20 38 11 19 11 19 27 39 27 39 28 47 28 47 29 48 29 48 28 49 28 49 29 50 29 50 27 46 27 46 20 51 20 51 19 51 19 51 25 52 25 52 26 53 26 53 23 52 23 52 24 53 24 53 -20.0451 103.0303 -141.1691 -53.5716 -172.3998 72.3863 -176.1463 65.0254 -50.1885 74.0888 -47.5231 -169.6785 -164.0968 74.2912 -47.8641 62.5505 -59.4832 -175.5952 -60.7148 177.2515 61.1395 -54.4229 127.0621 -173.2763 8.2086 61.7778 -116.7372 157.3046 -21.9879 -81.9551 98.7524 44.7203 -134.5722 -33.0289 148.1217 -152.208 28.9426 80.6845 -98.1648 4.5757 -175.082 -176.9051 3.4372 177.0502 -2.794 -1.4871 178.6687 118.6725 -123.8633 -7.6564 -61.6722 55.792 171.9989 176.5917 -3.1254 -3.0757 177.2072 -179.9071 -0.3846 -0.6113 178.9112 179.8883 1.0322 0.5889 -178.2672 -179.0388 1.3441 -0.1726 -179.7897 178.8772 -1.5041 0.0401 179.6588 -0.8947 179.6479 178.9557 -0.5017 1.2715 -179.1109 -179.2615 0.3561 179.2286 -0.785 -0.2289 179.7576 -178.9491 1.452 0.7733 -178.8256 -0.2508 179.8964 179.3417 -0.5111 0.1933 179.8594 -179.3318 0.3344 0.2142 -179.9287 179.8262 -0.3167 -0.1482 -179.8898 178.7055 -1.0361 0.051 179.9419 -179.5706 0.3204 -0.0111 179.9893 -179.9972 0.0032 0.012 -179.9373 179.8639 -0.0854 0.1214 -179.9283 -179.8791 0.0712 0.2507 179.9228 -179.4149 0.2572 -0.123 179.8735 -179.9798 0.0166 -0.2734 -179.9453 179.4675 -0.2044 -0.0099 179.9937 -179.9006 0.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 318 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 53 53 53 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= 25651 NPrTT= 129966 LenC2= 22308 LenP2D= 68381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.69D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00232 0.00443 0.00475 0.00662 0.00753 0.00962 0.01118 0.01440 0.01480 0.01587 0.01701 0.01716 0.01744 0.01789 0.01930 0.01944 0.02009 0.02049 0.02072 0.02075 0.02086 0.02095 0.02095 0.02099 0.02104 0.02107 0.02108 0.02110 0.02111 0.02113 0.02115 0.02116 0.02118 0.02119 0.02120 0.02162 0.02194 0.02268 0.02474 0.02697 0.03698 0.05939 0.06232 0.06630 0.06782 0.07213 0.07291 0.07433 0.08405 0.09666 0.09910 0.13685 0.15079 0.15417 0.15558 0.15991 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16015 0.16028 0.16046 0.16065 0.16170 0.16323 0.17877 0.18909 0.19434 0.20694 0.21876 0.21989 0.22001 0.22005 0.22014 0.22171 0.22446 0.22609 0.23559 0.23680 0.23820 0.24544 0.24911 0.25041 0.25636 0.26531 0.26989 0.28993 0.29872 0.30653 0.31218 0.31792 0.32019 0.32320 0.32597 0.33121 0.33202 0.33380 0.33475 0.33496 0.33655 0.33752 0.34174 0.34503 0.34712 0.34745 0.34813 0.34863 0.34870 0.34892 0.34917 0.34965 0.34971 0.34976 0.34986 0.35013 0.35039 0.35138 0.37483 0.38448 0.38821 0.38907 0.39476 0.40738 0.41269 0.41622 0.41673 0.41731 0.41783 0.42139 0.44860 0.45422 0.45636 0.45715 0.45835 0.45893 0.46060 0.46886 0.48267 0.48512 0.48750 0.49457 0.49590 0.62505 RFO step: Lambda=-2.56712328D-07. 1 2 3 0.00207074 0.00000203 0.00000000 0.00000122 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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0.00045 0.00048 0.00015 0.00011 -0.00041 -0.00045 0.00012 0.00033 0.00013 0.00009 0.00030 0.00009 -0.00035 -0.00022 -0.00032 -0.00019 -0.00067 -0.00068 -0.00031 -0.00031 0.00069 0.00096 0.00033 0.00060 -0.00027 -0.00040 0.00018 0.00005 0.00042 0.00015 -0.00005 -0.00032 0.00006 0.00013 0.00011 0.00018 0.00021 0.00009 0.00014 0.00002 -0.00012 -0.00011 -0.00004 -0.00003 0.00001 0.00014 -0.00012 0.00001 0.00001 0.00006 -0.00012 -0.00007 0.00004 0.00009 0.00005 0.00009 -0.00022 -0.00004 -0.00009 0.00009 -0.00009 0.00002 -0.00035 -0.00024 -0.00003 -0.00014 0.00024 0.00012 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00021 0.00015 0.00016 0.00011 0.00014 0.00015 -0.00004 -0.00003 -0.00018 -0.00013 -0.00029 -0.00024 -0.00001 -0.00003 0.00010 0.00009 3.46445 2.81706 1.87204 2.80972 2.78070 2.78190 2.93521 2.94067 2.91915 2.75715 2.64244 2.89176 2.64970 2.68285 2.67352 2.67865 2.67565 2.69945 2.06623 2.09261 2.09324 2.73303 2.70889 2.71321 2.70795 2.66588 2.06947 2.66642 2.06706 2.67352 2.06689 2.67098 2.07129 2.63740 2.07177 2.64017 2.06624 2.70353 2.06973 2.09030 2.11503 2.08865 2.11674 2.08841 2.08867 2.67402 2.07086 2.67451 2.07114 2.66822 2.07109 2.67009 2.07101 2.07010 2.07063 2.07075 1.88583 2.00266 1.95740 1.97221 1.89285 1.89930 1.84496 1.96976 1.97660 1.87514 2.11129 2.08922 2.08265 2.14824 2.04672 2.08822 2.10881 2.10601 2.06819 2.08051 2.12095 2.07923 2.13928 2.08801 2.05578 1.95460 1.86409 1.94827 1.89260 1.92511 1.87559 2.08260 2.11952 2.08078 2.07539 2.03265 2.17491 2.03492 2.07499 2.17324 2.10877 2.09168 2.08268 2.10093 2.07821 2.10393 2.10839 2.08418 2.09007 2.10255 2.09287 2.08758 2.10839 2.07052 2.10427 2.10401 2.07649 2.10266 2.09240 2.10079 2.09000 1.91407 1.98576 1.90351 1.89651 1.87290 1.88769 1.98645 1.91214 1.91106 1.88570 1.88166 1.88399 2.09948 2.08774 2.09594 2.10046 2.08902 2.09370 2.09990 2.08762 2.09564 2.09850 2.08846 2.09622 2.10576 2.09082 2.08660 2.08155 2.10033 2.10126 2.08463 2.09954 2.09902 -0.66575 1.48309 -2.79061 -1.17614 3.03757 0.99220 2.82586 0.75639 -1.28898 1.00239 -1.12556 3.04872 -3.00682 1.14840 -0.96050 1.12993 -0.98313 -3.04618 -1.16668 3.00345 0.94040 -1.08142 2.05222 3.09605 -0.05350 0.96064 -2.18891 2.91812 -0.20338 -1.26304 1.89865 0.92828 -2.19322 -0.61024 2.60787 -2.68021 0.53791 1.41575 -1.64932 0.10009 -3.04599 -3.03358 0.10353 3.11029 -0.01491 -0.03913 3.11886 2.05752 -2.17316 -0.12368 -1.07949 0.97301 3.02249 3.01809 -0.09949 -0.12782 3.03778 -3.13670 -0.00625 -0.01478 3.11567 3.13454 0.02854 0.01259 -3.09341 -3.08117 0.07676 -0.01425 -3.13950 3.07625 -0.08572 0.01112 3.13234 -0.03626 3.13073 3.08923 -0.02697 0.04328 -3.10782 -3.12314 0.00894 3.11369 -0.02488 -0.00253 -3.14111 -3.09176 0.05993 0.02635 -3.10514 -0.00966 3.13987 3.12162 -0.01204 0.00608 3.13971 -3.12442 0.00921 0.01007 -3.13409 3.13509 -0.00907 -0.00171 -3.13622 3.10417 -0.03033 -0.00379 3.13379 -3.12506 0.01251 -0.00336 3.14048 3.13515 -0.00419 0.00386 -3.13615 3.13740 -0.00262 0.00276 -3.14040 -3.14107 -0.00105 0.00504 3.13632 -3.12854 0.00273 -0.00257 3.14040 -3.14159 0.00138 -0.00721 -3.13848 3.12726 -0.00401 -0.00057 3.13965 -3.13813 0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000019 0.008554 0.002070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.944033e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 29 12 4 33 10 21 22 5 7 8 6 9 10 12 14 16 15 17 11 30 31 32 13 18 13 19 23 34 24 35 25 36 26 37 20 38 27 39 27 46 40 41 42 43 44 45 28 47 29 48 28 49 29 50 51 52 53 1.8333 1.4908 0.9907 1.4867 1.4714 1.4721 1.5531 1.5561 1.5448 1.4589 1.3983 1.5303 1.4022 1.4198 1.4147 1.4175 1.4159 1.4285 1.0934 1.1073 1.1077 1.4462 1.4335 1.4357 1.433 1.4107 1.0951 1.411 1.0939 1.4148 1.0937 1.4134 1.0961 1.3956 1.0963 1.3971 1.0934 1.4307 1.0953 1.1061 1.1192 1.1053 1.1201 1.1051 1.1053 1.4151 1.0958 1.4153 1.096 1.4119 1.096 1.4129 1.0959 1.0955 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 10 10 21 2 2 2 5 5 7 4 4 6 5 5 10 4 4 14 4 4 15 5 5 11 3 3 3 6 6 31 9 9 13 1 1 6 11 11 12 7 7 23 8 8 24 7 7 25 8 8 26 11 11 20 13 13 27 18 18 27 3 3 3 40 40 41 3 3 3 43 43 44 14 14 28 15 15 29 16 16 28 17 17 29 19 19 20 23 23 25 24 24 26 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 33 21 22 22 5 7 8 7 8 8 6 9 9 10 12 12 14 16 16 15 17 17 11 30 30 6 31 32 31 32 32 13 18 18 6 13 13 12 19 19 23 34 34 24 35 35 25 36 36 26 37 37 20 38 38 27 39 39 27 46 46 40 41 42 41 42 42 43 44 45 44 45 45 28 47 47 29 48 48 28 49 49 29 50 50 20 51 51 25 52 52 26 53 53 108.0516 114.7553 112.1675 113.0206 108.4437 108.834 105.7198 112.8684 113.2575 107.4083 120.9681 119.6971 119.3335 123.0866 117.2665 119.6465 120.8225 120.663 118.5045 119.1975 121.5253 119.1326 122.5706 119.627 117.796 111.9731 106.806 111.643 108.4317 110.291 107.4804 119.3215 121.4413 119.2215 118.9229 116.4529 124.611 116.5961 118.8909 124.5106 120.8192 119.8437 119.334 120.3741 119.0752 120.5438 120.7982 119.4001 119.7709 120.4662 119.9148 119.609 120.7988 118.631 120.57 120.547 118.9781 120.4734 119.8861 120.3689 119.7449 109.648 113.7807 109.0532 108.6677 107.3331 108.1536 113.8267 109.5412 109.4906 108.0369 107.8224 107.9488 120.2908 119.6205 120.0872 120.3472 119.6921 119.9606 120.3154 119.6125 120.0709 120.2357 119.659 120.1049 120.6533 119.7954 119.5513 119.2665 120.3403 120.3906 119.4396 120.2949 120.2654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 33 33 33 21 21 21 22 22 22 10 10 10 22 22 22 10 10 10 21 21 21 2 2 7 7 8 8 2 2 5 5 8 8 2 2 5 5 7 7 4 4 9 9 4 4 6 6 5 5 5 12 12 12 5 5 10 10 4 4 16 16 4 4 14 14 4 4 17 17 4 4 15 15 5 5 30 30 9 9 18 18 9 9 13 13 1 1 6 6 11 11 12 12 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 11 11 38 38 13 13 39 39 18 18 46 46 14 14 47 47 15 15 48 48 16 16 49 49 17 17 50 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 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 4 4 4 10 10 10 10 10 10 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 11 11 11 11 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 20 20 20 20 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 5 7 8 6 31 32 6 31 32 40 41 42 40 41 42 43 44 45 43 44 45 6 9 6 9 6 9 14 16 14 16 14 16 15 17 15 17 15 17 10 12 10 12 11 30 11 30 3 31 32 3 31 32 1 13 1 13 23 34 23 34 25 36 25 36 24 35 24 35 26 37 26 37 13 18 13 18 12 19 12 19 20 38 20 38 11 19 11 19 27 39 27 39 28 47 28 47 29 48 29 48 28 49 28 49 29 50 29 50 27 46 27 46 20 51 20 51 19 51 19 51 25 52 25 52 26 53 26 53 23 52 23 52 24 53 24 -38.0789 85.0542 -159.8337 -67.3038 174.1403 56.9192 161.9371 43.3812 -73.8399 57.4462 -64.4732 174.7035 -172.2096 65.871 -54.9524 64.7336 -56.3243 -174.521 -66.9032 172.0389 53.8422 -62.026 117.5509 177.3104 -3.1127 54.9875 -125.4356 167.2736 -11.5537 -72.2858 108.8869 53.2604 -125.5669 -34.827 149.5839 -153.4277 30.9831 81.2589 -94.3302 5.7413 -174.5171 -173.8371 5.9044 178.1978 -0.8606 -2.2184 178.7233 117.8803 -124.5319 -7.0937 -61.8553 55.7325 173.1707 172.9441 -5.6879 -7.3051 174.0629 -179.6812 -0.3196 -0.8291 178.5325 179.5566 1.58 0.7026 -177.274 -176.5223 4.4211 -0.8265 -179.8831 176.2322 -4.9202 0.6402 179.4879 -2.0808 179.3698 176.9938 -1.5555 2.4675 -178.0703 -178.9506 0.5116 178.4082 -1.4195 -0.1426 -179.9703 -177.1456 3.4259 1.517 -177.9115 -0.5538 179.8978 178.8625 -0.6858 0.3461 179.8871 -179.0187 0.5222 0.59 -179.5674 179.6326 -0.5248 -0.0932 -179.6929 177.8759 -1.7238 -0.2154 179.5611 -179.0666 0.7099 -0.1951 179.9352 179.6293 -0.2405 0.2221 -179.6876 179.7636 -0.146 0.1589 -179.9313 -179.9705 -0.0607 0.2772 179.6888 -179.2617 0.1499 -0.1553 179.9228 -179.9975 0.0807 -0.4028 -179.8141 179.195 -0.2163 -0.0315 179.8903 -179.8071 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.7372999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.1438 1.3146 -0.2893 1.3537 -173.8326 -165.5627 -166.5248 6.8713 0.2736 1.8284 -5.1926 3.0773 2.1152 6.8713 0.2736 1.8284 -8.9138 123.5902 -20.0213 -46.7001 50.4348 27.3807 -39.0815 13.6965 -6.4263 19.5839 -7137.0972 -5119.0789 -2059.7207 491.4829 89.3390 195.4322 24.3890 -91.8950 -60.5769 -2004.8301 -1635.1616 -1189.1990 -32.7122 15.1026 46.6398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.7372999999997 AuxInfo=1/0/N:21,22,28,29,23,25,24,26,20,27,18,14,16,15,17,19,9,10,11,7,8,13,6,5,12,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53ClONCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s5;s3s6;s9;s1s6;s11s12;s7;s8;s7;s8;s11;s13;s18;s3;s3;s14;s15;s16;s17;s19s20;s23s25;s24s26;s9;s10;s10;s2;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s20;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1872370 0.1384773 0.1006648 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= 331 332 332 333 334 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 25651 NPrTT= 129966 LenC2= 22175 LenP2D= 67651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.90D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 332 334 334 335 335 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1593.09186571946 -1593.23805060040 -0.146184880934 -1593.49720390870 -0.259153308300 -1593.50824284635 -0.011038937655 -1593.54023625962 -0.031993413264 -1593.54212217563 -0.001885916010 -1593.54223287708 -0.000110701456 -1593.54225014299 -0.000017265906 -1593.54225232247 -0.000002179484 -1593.54212570270 0.000126619769 -1593.54215146829 -0.000025765593 -1593.54214692665 0.000004541645 -1593.54215197063 -0.000005043978 -1593.54215211122 -0.000000140595 -1593.54215211201 -0.000000000788 -1593.54215211229 -0.000000000281 -1593.54215211247 -0.000000000177 -1593.54215211 17 1.587642475747e+03 -9.553734768378e+03 3.460112565743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 402653184 MDV= 402407931 LenX= 402407931 LenY= 402287774 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. 5.65706963e-02 5.17186449e-01 -1.13836148e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 8 7 6 6 6 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 0.026813432 -0.039594587 0.007052595 -0.003805670 -0.012027489 -0.023711858 -0.020021764 0.000046582 -0.012306266 -0.001333656 0.001462126 0.001321463 -0.005493541 -0.002165767 -0.000251791 -0.012329081 -0.003874879 -0.000153233 0.002625437 -0.004190608 0.005351481 0.006512738 0.002812813 -0.000814482 0.009910884 0.017590425 0.003060248 -0.003221967 -0.014045657 0.006889839 -0.009717385 0.012316704 -0.002444588 -0.006406828 0.030554173 -0.000462269 0.008343407 -0.008723138 0.001672398 0.001008309 -0.001060852 0.006140143 -0.005671522 0.001017983 -0.008682208 0.002878963 -0.003081499 -0.007265350 0.004642056 0.003514339 0.002076481 -0.015157026 -0.001642425 -0.003563789 -0.003809849 -0.015218001 -0.001566968 0.015708004 0.004831223 0.003813830 0.016962718 -0.004544085 0.008573770 0.015891655 -0.001022372 0.004259674 -0.002085377 0.005539654 0.008029317 -0.007351772 -0.002907097 -0.003710660 -0.001214967 0.002958408 -0.008355422 0.002582804 -0.000739055 0.009646243 0.008887856 0.013280975 0.002774064 -0.004376256 0.010252672 -0.001166559 -0.005020915 -0.005155573 0.008763333 -0.001345068 -0.001558703 0.000114419 0.001570072 0.002671523 -0.004767748 0.007021599 0.000314773 -0.001971412 -0.002713926 0.003969058 0.002504169 0.000181616 -0.001392698 0.002604297 0.000471999 -0.000190677 -0.000396741 -0.000122243 -0.001376521 -0.000664463 0.003460501 0.001635380 0.000311935 -0.002578983 0.003762316 -0.000320081 0.000083654 -0.001804164 -0.000106858 -0.001885495 0.002641264 -0.001437119 -0.004624188 -0.002829636 -0.006246436 -0.000694596 -0.002235702 -0.000752060 -0.009565670 0.003523029 -0.001597815 -0.000824670 -0.000380669 0.002395113 0.000439844 -0.000518519 -0.002096607 0.001133176 0.004260354 0.000467163 -0.001208609 0.002756175 0.003958460 -0.004357834 -0.002216082 -0.001151027 -0.000882264 0.001851914 -0.004596879 0.001643805 -0.000367849 0.004793237 0.003996360 -0.000824473 0.000868785 -0.002316827 0.004772152 -0.000681845 -0.002632938 -0.002647234 0.003800076 0.039594587 0.007565964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1593.56315656891 -1593.56316504660 -0.000008477686 -1593.56317774247 -0.000012695873 -1593.56336143722 -0.000183694754 -1593.56337697854 -0.000015541311 -1593.56336853877 0.000008439769 -1593.56337835311 -0.000009814343 -1593.56337864751 -0.000000294399 -1593.56337864847 -0.000000000960 -1593.56337864880 -0.000000000331 -1593.56337864885 -0.000000000047 -1593.56337864902 -0.000000000178 -1593.56337865 12 1.586337121525e+03 -9.468841776668e+03 3.418500040976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 402653184 MDV= 402407931 LenX= 402407931 LenY= 402287774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V -100.694793 -18.769717 -13.979594 -9.984271 -9.964355 -9.930198 -9.929809 -9.929372 -9.926050 -9.919528 -9.916936 -9.914426 -9.914266 -9.913998 -9.913701 -9.911131 -9.910940 -9.909605 -9.909458 -9.909100 -9.906817 -9.906562 -9.905852 -9.904979 -9.904492 -9.904038 -9.903093 -9.901278 -9.899882 -9.173850 -6.999511 -6.986212 -6.985302 -0.940956 -0.831498 -0.813107 -0.786199 -0.774357 -0.772750 -0.754325 -0.714331 -0.697385 -0.690585 -0.677342 -0.674143 -0.672501 -0.661123 -0.630458 -0.623012 -0.614677 -0.569296 -0.559855 -0.550174 -0.544398 -0.542191 -0.532497 -0.519022 -0.513125 -0.481995 -0.471409 -0.464369 -0.459149 -0.444971 -0.433649 -0.416693 -0.415521 -0.409474 -0.405155 -0.401936 -0.398104 -0.393781 -0.389431 -0.387484 -0.384399 -0.379732 -0.375918 -0.372729 -0.370243 -0.360425 -0.353814 -0.344371 -0.336498 -0.328008 -0.325384 -0.323024 -0.320093 -0.316400 -0.313839 -0.312152 -0.309388 -0.301944 -0.300944 -0.299272 -0.295869 -0.289520 -0.279885 -0.259292 -0.245057 -0.239643 -0.232150 -0.229202 -0.225102 -0.222475 -0.214028 -0.198191 -0.146275 -0.080075 -0.058511 -0.049005 -0.043167 -0.035259 -0.031052 -0.015110 -0.007720 0.023647 0.041954 0.085227 0.088648 0.092327 0.092452 0.098158 0.101510 0.111601 0.114766 0.115379 0.120478 0.125748 0.128481 0.129331 0.133042 0.136790 0.138740 0.140440 0.143059 0.148542 0.154021 0.159541 0.164535 0.165358 0.166706 0.169802 0.175072 0.181521 0.187900 0.191175 0.193318 0.201151 0.204613 0.208666 0.213038 0.217527 0.220303 0.225045 0.229542 0.238027 0.242951 0.246518 0.250956 0.255263 0.256840 0.260232 0.260929 0.269021 0.269416 0.275193 0.280150 0.284948 0.288922 0.295958 0.298860 0.304480 0.313623 0.315763 0.325165 0.327696 0.332047 0.334137 0.338644 0.342425 0.343870 0.350173 0.352771 0.355970 0.357093 0.357960 0.364361 0.366194 0.370122 0.374218 0.379478 0.379797 0.382395 0.391060 0.392992 0.395181 0.396640 0.400364 0.405936 0.407150 0.412616 0.415442 0.420273 0.424899 0.429691 0.430011 0.436960 0.439766 0.452452 0.458201 0.463710 0.467228 0.472667 0.478443 0.481373 0.485574 0.491973 0.502455 0.509748 0.520638 0.525140 0.531709 0.536575 0.558913 0.570353 0.571804 0.578289 0.586557 0.598994 0.604046 0.612992 0.614499 0.618009 0.622929 0.627297 0.633930 0.641345 0.644538 0.650864 0.662113 0.673876 0.678392 0.680506 0.690365 0.698059 0.711596 0.716968 0.719595 0.734078 0.739316 0.768188 0.775001 0.790788 0.801685 0.829558 0.844670 0.851072 0.870496 0.873442 0.883751 0.890835 0.909034 0.919126 0.925304 0.927340 0.932610 0.949675 0.955510 0.962248 0.966226 0.970830 0.980591 0.989255 0.992887 1.001616 1.014633 1.028044 1.033741 1.043770 1.056613 1.060657 1.072631 1.092674 1.103666 1.120927 1.134104 1.141442 1.147410 1.156018 1.171422 1.178701 1.189695 1.190738 1.198648 1.213943 1.223220 1.242243 1.254472 1.274150 1.289341 1.300655 1.331942 1.342424 1.356876 1.382526 1.402031 1.418534 1.453687 1.463440 1.483528 1.520394 1.537994 1.574681 1.821971 5.905127 5.934229 5.991218 8.903061 22.277606 22.367798 22.390346 22.482357 22.545585 22.558682 22.559293 22.563203 22.567975 22.585772 22.604552 22.608992 22.628592 22.649131 22.670278 22.679528 22.680995 22.692529 22.697198 22.714419 22.744854 22.767613 22.777003 22.791777 22.800360 22.827838 31.545344 41.573404 217.815873 137.016805 29.116797 22.049690 15.958545 15.954224 15.953943 15.952828 15.953574 15.952633 15.953407 15.953964 15.956398 15.955184 15.955161 15.954926 15.954197 15.951470 15.955652 15.955320 15.956305 15.953735 15.954533 15.955490 15.955844 15.955908 15.954162 15.957659 15.957753 15.954230 21.398164 20.479216 20.496913 20.497745 2.468487 1.721330 1.686195 1.546819 1.542344 2.010257 1.770909 1.666784 1.873750 1.660101 1.610818 1.625984 1.622070 1.744757 1.438325 1.585545 1.660446 1.531020 1.536159 1.460494 1.508011 1.484482 1.532311 1.505486 1.529918 1.153629 1.447201 1.149021 1.187783 1.329344 1.381215 1.175185 1.274748 1.361365 1.351065 1.390349 1.367038 1.464268 1.261277 1.220511 1.501000 1.453540 1.221163 1.294300 1.234089 1.085008 1.488792 1.249979 1.073350 1.127141 1.390180 1.253318 1.202068 1.232302 1.372234 1.373941 1.426862 1.422696 1.389990 1.466781 1.572944 1.496582 1.675391 2.342295 1.639041 1.868492 1.253055 1.160594 1.329563 1.425526 1.277901 1.424919 1.724347 1.468666 1.533202 1.433186 1.380112 1.406443 1.494031 1.763521 2.445580 1.713578 1.407000 1.537859 1.371817 1.683237 1.177791 1.271357 1.261368 1.707976 1.401456 1.268206 1.263005 1.457105 1.209891 1.159848 1.191160 1.220693 1.231289 1.225452 1.234640 1.433423 1.249936 1.337826 1.344621 1.304336 1.314625 1.300447 1.469790 1.565615 1.958303 1.250513 1.372274 1.209386 1.552064 1.356892 1.119393 1.445965 1.201176 1.235460 1.339616 1.407867 1.316277 1.455161 1.334608 1.382735 1.315511 1.440499 1.275350 1.463459 1.311977 1.310855 1.606579 1.483269 1.474847 1.803171 1.744400 1.421532 1.521066 1.613394 1.806172 1.562258 1.679202 1.430891 1.705647 1.612404 1.459618 1.956553 1.762876 1.663647 1.854190 1.687273 1.812712 1.606675 1.732864 1.566678 1.631699 1.966244 2.245950 1.792548 1.817145 2.137071 1.827589 1.694993 1.772678 1.759148 1.842822 1.882373 2.006340 2.233148 2.071065 2.014750 2.071011 1.993708 2.008219 1.979334 2.038381 1.876600 2.049870 1.972857 1.892461 1.970839 2.242255 2.010499 2.075405 2.103000 2.185726 2.526168 2.059066 2.194913 2.152328 1.943500 2.246055 1.949315 2.405563 2.069517 2.314511 2.228381 2.195800 2.549086 2.815698 2.995975 2.063631 2.194596 2.442872 2.664419 2.269455 2.593389 2.650451 2.213211 2.299623 2.433970 2.777967 2.806710 2.601298 2.504263 2.511754 2.425699 2.285990 2.661306 2.440244 2.696675 2.857123 2.557427 2.764184 2.777617 2.726115 2.891366 2.904732 2.765248 2.851925 2.844137 2.836651 2.893351 2.798675 2.809461 2.950922 2.912009 2.941133 2.921992 2.888718 2.947026 2.816609 3.029620 2.852606 2.815533 2.938529 3.026670 2.807381 2.765191 2.758256 2.663890 2.621892 2.651864 2.672608 2.750650 2.854936 2.888059 2.832299 2.948162 2.834308 2.778307 2.920220 3.162770 2.763341 2.758173 2.860706 2.993520 3.068074 3.114370 3.024709 3.296432 2.956532 2.947924 3.526293 3.019814 2.987992 3.107756 3.636954 5.132142 16.517117 16.576487 16.505811 34.907626 57.409504 57.407395 57.405686 57.408152 57.392217 57.406593 57.406000 57.405869 57.398450 57.404643 57.402446 57.411417 57.411261 57.393562 57.399652 57.400367 57.401004 57.399642 57.400754 57.397620 57.398192 57.385280 57.383957 57.388521 57.401825 57.390887 80.072046 105.844023 562.027883 1.586337121525D+03 PT19111S Thu Mar 8 02:53:59 2018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74381 1.22404 0.97465 1.00891 1.09232 0.91138 1.79784 1.78924 1.80192 0.22719 0.22785 0.22733 0.86700 0.75781 0.91352 0.80509 0.64345 0.93546 1.13228 0.85943 0.93629 0.93347 1.15446 1.26819 1.03895 0.38432 0.47287 0.28436 1.15955 0.83070 0.84428 0.76227 1.17564 0.89737 0.88977 0.37518 0.05481 0.06490 1.17437 0.81349 0.73084 0.67901 0.90037 0.87155 0.77922 0.06680 0.06149 0.04878 1.17433 0.81368 0.74617 0.43994 0.88917 0.92864 0.79330 -0.09505 -0.18486 0.26356 1.17430 0.81365 0.74661 0.38160 0.90571 0.91159 0.79481 -0.25057 -0.10180 0.18124 1.17436 0.81368 0.75224 0.42768 0.79700 0.87479 0.93078 0.14610 -0.08810 -0.20319 1.17436 0.81379 0.75194 0.42338 0.88616 0.80647 0.91041 -0.08903 0.13039 -0.19069 1.17430 0.81369 0.74690 0.61688 0.91913 0.95507 0.76772 0.16968 0.30425 0.23369 1.17428 0.81403 0.71994 0.74197 0.93042 0.87270 0.84662 0.24842 0.12334 0.12182 1.17431 0.81370 0.75312 0.45096 0.92376 0.92218 0.78149 -0.14547 -0.28832 0.19878 1.17431 0.81363 0.73190 0.81965 0.92371 0.83446 0.84895 0.22447 0.03219 0.28013 1.17429 0.81372 0.75241 0.41509 0.92454 0.91049 0.79799 -0.09443 -0.35735 0.18179 1.17433 0.81391 0.75175 0.53609 0.78807 0.90396 0.94547 0.19205 0.04215 0.22998 1.17435 0.81398 0.75163 0.54473 0.87804 0.80139 0.95167 0.10120 0.16525 0.19391 1.17435 0.81398 0.75148 0.53498 0.78385 0.90707 0.93855 0.21471 0.09886 0.17886 1.17433 0.81396 0.74992 0.54515 0.90673 0.81646 0.91722 0.20641 0.22505 0.06279 1.17434 0.81395 0.75384 0.53918 0.93452 0.92890 0.76844 0.13697 0.16319 0.23711 1.17434 0.81397 0.75235 0.52821 0.90958 0.95726 0.76542 0.08546 0.16874 0.23211 1.17438 0.81410 0.75396 0.52958 0.92469 0.93420 0.76478 0.01699 0.10576 0.23121 1.17429 0.81427 0.73335 0.71012 0.92492 0.89806 0.85410 0.19981 0.18882 0.14368 1.17429 0.81429 0.73531 0.68434 0.91186 0.82479 0.94346 0.19572 0.12200 0.23362 1.17438 0.81407 0.75355 0.52703 0.78440 0.90462 0.93529 0.21073 0.09787 0.06047 1.17438 0.81409 0.75389 0.52669 0.89941 0.80881 0.91504 0.17668 0.20941 -0.04419 1.17438 0.81409 0.75436 0.52243 0.78378 0.89834 0.94081 0.20846 0.03565 0.10863 1.17438 0.81409 0.75390 0.52501 0.88492 0.80456 0.93467 0.03308 0.16252 0.16455 1.17438 0.81409 0.75501 0.52730 0.93654 0.92107 0.76352 0.15997 -0.04626 0.23602 1.17439 0.81413 0.75479 0.53041 0.78788 0.91421 0.91939 0.22840 0.15127 -0.02968 1.17439 0.81412 0.75465 0.53199 0.88696 0.81022 0.92426 0.08677 0.20668 0.05981 0.51370 0.21311 0.50780 0.24945 0.50790 0.20026 0.48338 0.18230 0.51907 0.21483 0.51338 0.20762 0.51570 0.23434 0.51877 0.21271 0.51900 0.22588 0.51395 0.22255 0.51252 0.22774 0.52631 0.29406 0.51339 0.25930 0.51547 0.27767 0.51433 0.25235 0.51467 0.25787 0.51893 0.24630 0.51968 0.24958 0.51970 0.25206 0.51973 0.25178 0.51982 0.25004 0.51871 0.24631 0.51960 0.24985 0.51968 0.25014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl O N C C C 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 0.051200 -0.464631 -0.054469 -0.125908 0.231135 0.442860 0.374675 0.382833 -0.701339 -0.593546 0.415495 -0.683389 0.481454 -0.377757 -0.376133 -0.396686 -0.418020 -0.450429 -0.387439 -0.249649 -0.641414 -0.639668 -0.262392 -0.234209 -0.240946 -0.251669 -0.241642 -0.245186 -0.249846 0.273187 0.242752 0.291841 0.334318 0.266096 0.279004 0.249965 0.268518 0.255122 0.263494 0.259741 0.179624 0.227311 0.206853 0.233314 0.227465 0.234770 0.230747 0.228242 0.228497 0.230143 0.234982 0.230554 0.230177 0.00000 -9.93020 -9.92981 -9.92937 -9.92605 -9.91953 -9.91694 -9.91443 -9.91427 -9.91400 -9.91370 -9.91113 -9.91094 -9.90960 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74383 1.22402 0.97488 1.00943 1.09107 0.92216 1.79774 1.78832 1.80141 0.22765 0.22848 0.22774 0.85996 0.73890 0.90273 0.85441 0.69148 0.94780 1.13236 0.85937 0.94251 0.94313 1.18609 1.25974 0.98769 0.40854 0.46798 0.26696 1.15936 0.83096 0.82978 0.71872 1.22724 0.89415 0.89682 0.41475 0.04828 0.04543 1.17446 0.81352 0.72676 0.71601 0.88943 0.87223 0.74823 0.07463 0.07324 0.05220 1.17439 0.81374 0.74362 0.47224 0.87715 0.91714 0.78677 -0.08525 -0.19734 0.27204 1.17438 0.81367 0.74798 0.43209 0.89080 0.90869 0.77906 -0.23231 -0.11988 0.19082 1.17440 0.81372 0.74919 0.45621 0.79420 0.86292 0.92149 0.14897 -0.08236 -0.19681 1.17439 0.81384 0.75053 0.44520 0.88032 0.80044 0.90264 -0.08232 0.12590 -0.20306 1.17433 0.81374 0.74746 0.61653 0.91706 0.94962 0.76294 0.15956 0.29779 0.23842 1.17428 0.81404 0.72333 0.73558 0.92717 0.86454 0.85976 0.24868 0.08866 0.10153 1.17433 0.81374 0.75245 0.46318 0.91785 0.91343 0.78174 -0.13251 -0.29121 0.19342 1.17447 0.81364 0.73145 0.85485 0.90111 0.79078 0.83705 0.20556 0.01558 0.26853 1.17432 0.81376 0.75273 0.43307 0.92000 0.90007 0.79600 -0.09217 -0.36159 0.17993 1.17437 0.81394 0.75151 0.54774 0.78662 0.89904 0.93362 0.20395 0.03754 0.20104 1.17437 0.81401 0.75150 0.55789 0.87261 0.79824 0.94562 0.09538 0.16756 0.20099 1.17438 0.81402 0.75005 0.55598 0.78217 0.89921 0.93307 0.21352 0.09905 0.19546 1.17436 0.81400 0.74932 0.56011 0.90489 0.81110 0.90663 0.19226 0.22080 0.07096 1.17437 0.81398 0.75292 0.55782 0.92347 0.92444 0.76672 0.13377 0.15604 0.24189 1.17437 0.81400 0.75260 0.54507 0.90150 0.95150 0.76230 0.08566 0.17019 0.23404 1.17441 0.81413 0.75393 0.53911 0.91356 0.93057 0.76170 0.03017 0.10125 0.22986 1.17429 0.81433 0.73279 0.69433 0.93539 0.91699 0.82415 0.21818 0.20616 0.11956 1.17429 0.81433 0.73446 0.68567 0.92995 0.79557 0.94968 0.21436 0.09389 0.23333 1.17441 0.81411 0.75363 0.53810 0.77916 0.89726 0.92964 0.20229 0.08380 0.08323 1.17441 0.81412 0.75400 0.53638 0.89676 0.80141 0.90593 0.17042 0.20636 -0.03405 1.17442 0.81413 0.75457 0.53125 0.78114 0.89173 0.93068 0.22000 0.04581 0.08686 1.17441 0.81412 0.75380 0.53806 0.88022 0.79808 0.92771 0.02551 0.17282 0.16490 1.17442 0.81412 0.75519 0.53644 0.93022 0.91235 0.76038 0.15613 -0.04211 0.23871 1.17442 0.81416 0.75467 0.54395 0.78379 0.91029 0.90870 0.22797 0.15082 -0.02570 1.17442 0.81415 0.75448 0.54540 0.88409 0.80443 0.91404 0.09124 0.21254 0.05240 0.51342 0.21261 0.51077 0.25761 0.51351 0.20425 0.48577 0.15863 0.51681 0.22715 0.51305 0.21573 0.51451 0.23817 0.51593 0.22203 0.51580 0.23330 0.51201 0.22310 0.51508 0.26624 0.50870 0.29136 0.51309 0.26925 0.50952 0.29868 0.51318 0.25655 0.51337 0.26745 0.51580 0.25264 0.51607 0.25580 0.51614 0.26019 0.51606 0.25846 0.51627 0.25660 0.51567 0.25304 0.51579 0.25569 0.51596 0.25681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl O N C C C 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 -0.032009 -0.454385 -0.065477 -0.140720 0.225510 0.414713 0.358061 0.392095 -0.677443 -0.537577 0.413566 -0.593028 0.483885 -0.349353 -0.378179 -0.416913 -0.404424 -0.445422 -0.391235 -0.248686 -0.636162 -0.625534 -0.255626 -0.225729 -0.230604 -0.249623 -0.235864 -0.243062 -0.247182 0.273976 0.231617 0.282236 0.355597 0.256031 0.271228 0.247326 0.262041 0.250895 0.264890 0.218682 0.199943 0.217662 0.191798 0.230272 0.219187 0.231566 0.228136 0.223674 0.225478 0.227130 0.231290 0.228522 0.227227 0.00000 -1.70749015e-01 8.12794287e-01 -5.60674408e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4340 2.0659 -0.1425 2.1158 -173.3286 -164.9795 -167.7006 6.8479 1.0035 -0.5630 -4.6590 3.6901 0.9690 6.8479 1.0035 -0.5630 -13.6484 122.0327 -16.7357 -42.8142 50.0814 22.4008 -43.7155 17.8675 -3.0690 21.1976 -7394.5012 -5501.9700 -1863.1127 572.5420 102.9485 182.3953 9.2611 -104.8288 -82.8759 -2092.3111 -1642.4493 -1239.0818 -45.5688 -12.7498 51.2333 0 -1593.5633786 5.096E-9 2.601E-5 -3.4638809,2.743472,0.7204089,5.091227,0.7460427,-0.4185845 C01 [X(C26H24Cl1N1O1)] -0.170749 0.8127943 -0.0560674 @ 0.000001485 -0.000049836 0.000014751 0.000010599 -0.000038282 0.000016391 0.000046838 -0.000075645 -0.000003876 -0.000048793 -0.000017317 0.000013901 -0.000030270 0.000064704 0.000065073 0.000075880 -0.000095388 0.000014816 0.000000511 0.000019467 0.000017958 0.000022775 0.000004993 -0.000070727 -0.000008378 0.000002272 -0.000003502 0.000024952 0.000102504 0.000021891 -0.000015751 0.000037367 -0.000008156 -0.000056194 0.000032751 -0.000023607 0.000034878 -0.000021102 0.000015058 0.000019785 -0.000042199 -0.000040994 -0.000022526 -0.000031787 -0.000013664 0.000025173 0.000018157 0.000008049 0.000010289 -0.000018664 0.000006615 -0.000024187 -0.000017953 -0.000003254 -0.000004556 0.000011624 0.000003202 0.000020759 -0.000000050 0.000011852 -0.000042008 -0.000004222 -0.000030213 0.000036529 0.000015699 0.000048859 -0.000021497 0.000051827 -0.000023257 -0.000007698 0.000005336 -0.000000903 0.000017884 -0.000038995 -0.000060828 0.000004635 0.000003212 0.000007284 0.000012109 0.000025528 0.000004252 -0.000011094 0.000012663 0.000064771 -0.000001028 -0.000009701 -0.000000680 0.000016119 0.000001822 0.000004269 -0.000018817 -0.000014824 -0.000003221 -0.000007690 -0.000021255 -0.000006321 -0.000019178 0.000014294 0.000021196 -0.000014897 0.000013141 -0.000007729 0.000007314 0.000003923 0.000005158 -0.000032456 0.000021293 -0.000017738 0.000017020 -0.000008050 -0.000002531 -0.000001901 0.000011371 0.000002112 -0.000005425 0.000003641 0.000000716 0.000010851 0.000022198 -0.000042751 0.000008186 0.000010246 0.000012996 0.000014459 0.000023228 0.000002238 -0.000029743 -0.000002726 -0.000025040 0.000003214 -0.000016047 -0.000006188 -0.000000876 -0.000004849 -0.000000477 -0.000005880 0.000010555 0.000003567 -0.000004822 -0.000002561 0.000007553 -0.000002949 -0.000004701 -0.000005183 -0.000003730 -0.000001900 -0.000000226 0.000000010 -0.000004484 0.000000614 0.000000454 0.000001860 0.000005785 0.000001968 0.000006158 -0.000000514 -0.000002330 -0.000009294 0.000000651 377.7372999999997 AuxInfo=1/0/N:21,22,28,29,23,25,24,26,20,27,18,14,16,15,17,19,9,10,11,7,8,13,6,5,12,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53ClONCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s5;s3s6;s9;s1s6;s11s12;s7;s8;s7;s8;s11;s13;s18;s3;s3;s14;s15;s16;s17;s19s20;s23s25;s24s26;s9;s10;s10;s2;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s20;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000262009 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C26H24ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.7372999999997 0 1 AuxInfo=1/0/N:21,22,28,29,23,25,24,26,20,27,18,14,16,15,17,19,9,10,11,7,8,13,6,5,12,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53ClONCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s5;s3s6;s9;s1s6;s11s12;s7;s8;s7;s8;s11;s13;s18;s3;s3;s14;s15;s16;s17;s19s20;s23s25;s24s26;s9;s10;s10;s2;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s20;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3306.inp" -scrdir="/scratch/" chk=000262009-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262009 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 35 16 14 12 12 12 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 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 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 3 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000053 0.069117 0.023796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.718616e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2870.4412331891 346 804 346 106 106 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 53 53 53 1.00e+00 60 F C26H24ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.7372999999997 AuxInfo=1/0/N:21,22,28,29,23,25,24,26,20,27,18,14,16,15,17,19,9,10,11,7,8,13,6,5,12,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53ClONCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s5;s3s6;s9;s1s6;s11s12;s7;s8;s7;s8;s11;s13;s18;s3;s3;s14;s15;s16;s17;s19s20;s23s25;s24s26;s9;s10;s10;s2;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s20;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1872370 0.1384773 0.1006648 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= 25651 NPrTT= 129966 LenC2= 22175 LenP2D= 67651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.90D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 330 331 332 334 334 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1593.13676774546 -1593.24576391471 -0.108996169250 -1593.49690068749 -0.251136772782 -1593.52650941883 -0.029608731340 -1593.55908782539 -0.032578406560 -1593.56288783795 -0.003800012567 -1593.56313510147 -0.000247263519 -1593.56315869371 -0.000023592237 -1593.56316918690 -0.000010493193 -1593.56330630495 -0.000137118050 -1593.56332936436 -0.000023059409 -1593.56332031836 0.000009045999 -1593.56333027949 -0.000009961122 -1593.56333065516 -0.000000375670 -1593.56333065704 -0.000000001887 -1593.56333065731 -0.000000000270 -1593.56333065730 0.000000000009 -1593.56333065721 0.000000000095 -1593.56333066 18 1.586337310725e+03 -9.468842333382e+03 3.418500458810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382528 IEndB= 382528 NGot= 402653184 MDV= 402407359 LenX= 402407359 LenY= 402287202 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652304 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= 760000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 7.24D+02 1.05D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.58D+02 2.54D+00. 159 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 9.13D-01 6.27D-02. 159 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.36D-04 1.02D-03. 115 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 9.94D-08 3.17D-05. 12 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 1.48D-11 1.90D-07. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 8.15D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 766 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.376 -18.381 346.789 22.829 3.288 233.775 607.447 -35.541 653.053 84.197 -4.357 468.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17980.700S Thu Mar 8 04:10:03 2018 -100.69479 -18.76972 -13.97960 -9.98427 -9.96435 -9.93019 -9.92981 -9.92937 -9.92604 -9.91951 -9.91694 -9.91443 -9.91426 -9.91399 -9.91370 -9.91112 -9.91094 -9.90960 -9.90945 -9.90910 -9.90680 -9.90655 -9.90586 -9.90498 -9.90449 -9.90405 -9.90309 -9.90128 -9.89988 -9.17384 -6.99950 -6.98621 -6.98529 -0.94096 -0.83150 -0.81311 -0.78619 -0.77436 -0.77275 -0.75432 -0.71433 -0.69738 -0.69058 -0.67734 -0.67414 -0.67250 -0.66112 -0.63046 -0.62301 -0.61467 -0.56929 -0.55985 -0.55017 -0.54439 -0.54219 -0.53250 -0.51902 -0.51312 -0.48199 -0.47141 -0.46436 -0.45916 -0.44497 -0.43365 -0.41670 -0.41552 -0.40947 -0.40515 -0.40193 -0.39810 -0.39378 -0.38943 -0.38748 -0.38440 -0.37973 -0.37592 -0.37273 -0.37024 -0.36042 -0.35382 -0.34437 -0.33650 -0.32800 -0.32539 -0.32302 -0.32009 -0.31640 -0.31384 -0.31215 -0.30939 -0.30194 -0.30094 -0.29927 -0.29587 -0.28952 -0.27988 -0.25928 -0.24505 -0.23964 -0.23215 -0.22920 -0.22510 -0.22247 -0.21403 -0.19819 -0.14628 -0.08008 -0.05851 -0.04900 -0.04317 -0.03526 -0.03105 -0.01511 -0.00772 0.02365 0.04196 0.08523 0.08865 0.09233 0.09245 0.09816 0.10152 0.11159 0.11476 0.11538 0.12048 0.12575 0.12848 0.12934 0.13304 0.13679 0.13874 0.14044 0.14306 0.14855 0.15402 0.15954 0.16454 0.16536 0.16671 0.16980 0.17507 0.18153 0.18791 0.19121 0.19331 0.20115 0.20461 0.20867 0.21304 0.21754 0.22032 0.22504 0.22954 0.23804 0.24297 0.24653 0.25097 0.25527 0.25683 0.26023 0.26095 0.26904 0.26945 0.27524 0.28015 0.28497 0.28893 0.29595 0.29887 0.30451 0.31361 0.31575 0.32518 0.32768 0.33205 0.33414 0.33865 0.34241 0.34387 0.35018 0.35276 0.35596 0.35713 0.35795 0.36438 0.36618 0.37012 0.37423 0.37945 0.37977 0.38239 0.39101 0.39306 0.39517 0.39662 0.40042 0.40594 0.40718 0.41263 0.41544 0.42029 0.42491 0.42968 0.43003 0.43696 0.43977 0.45246 0.45821 0.46368 0.46723 0.47265 0.47845 0.48139 0.48560 0.49197 0.50247 0.50976 0.52064 0.52514 0.53172 0.53657 0.55893 0.57034 0.57183 0.57830 0.58658 0.59900 0.60404 0.61300 0.61448 0.61799 0.62293 0.62730 0.63392 0.64135 0.64450 0.65084 0.66211 0.67387 0.67837 0.68050 0.69041 0.69806 0.71160 0.71697 0.71959 0.73409 0.73932 0.76818 0.77500 0.79077 0.80169 0.82954 0.84467 0.85108 0.87051 0.87344 0.88373 0.89082 0.90904 0.91912 0.92531 0.92734 0.93262 0.94967 0.95550 0.96225 0.96623 0.97083 0.98060 0.98926 0.99288 1.00160 1.01463 1.02802 1.03374 1.04377 1.05661 1.06067 1.07264 1.09267 1.10365 1.12094 1.13410 1.14144 1.14741 1.15603 1.17144 1.17872 1.18972 1.19073 1.19869 1.21394 1.22322 1.24225 1.25448 1.27416 1.28935 1.30066 1.33195 1.34245 1.35687 1.38253 1.40205 1.41853 1.45370 1.46346 1.48350 1.52039 1.53800 1.57468 1.82200 5.90518 5.93422 5.99123 8.90306 22.27761 22.36780 22.39035 22.48236 22.54558 22.55869 22.55929 22.56320 22.56798 22.58577 22.60455 22.60900 22.62859 22.64913 22.67027 22.67954 22.68100 22.69253 22.69720 22.71442 22.74486 22.76762 22.77701 22.79178 22.80036 22.82784 31.54533 41.57340 217.81588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl O N C C C 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 -0.031997 -0.454477 -0.065473 -0.140741 0.225692 0.414226 0.358489 0.392110 -0.677443 -0.537601 0.413770 -0.592939 0.484039 -0.349463 -0.378017 -0.417015 -0.404560 -0.445604 -0.391358 -0.248706 -0.636209 -0.625553 -0.255713 -0.225709 -0.230641 -0.249656 -0.235831 -0.243057 -0.247162 0.273991 0.231649 0.282227 0.355606 0.256060 0.271139 0.247327 0.262116 0.250919 0.264905 0.218701 0.199962 0.217699 0.191798 0.230284 0.219179 0.231566 0.228142 0.223684 0.225497 0.227134 0.231274 0.228511 0.227229 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 28 29 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.031997 -0.098871 -0.065473 -0.140741 0.225692 0.414226 0.358489 0.392110 -0.403452 -0.023725 0.413770 -0.592939 0.484039 -0.093403 -0.106878 -0.169688 -0.142444 -0.194685 -0.126453 -0.017139 0.000153 0.015708 -0.027570 -0.002025 -0.005144 -0.022522 -0.004558 -0.014546 -0.019933 0.00000 3.84706565e-01 7.34344129e-01 7.50528100e-02 3.37376258e+02 -1.83813181e+01 3.46788568e+02 2.28286858e+01 3.28785801e+00 2.33774625e+02 -7.6052 -0.0007 0.0010 0.0014 2.8157 6.5405 22.0698 32.9665 43.4348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9939 32.9359 43.4105 49.6903 53.2209 61.7023 64.1318 74.9177 90.9480 108.5585 154.1880 159.0979 163.2737 202.6926 214.6229 225.9204 249.3301 249.6786 253.5490 265.2128 279.3668 291.0343 297.9993 301.9223 314.2714 344.5729 356.6711 380.3069 391.9367 402.2271 405.5396 424.6453 443.4761 466.4035 483.8918 516.4891 536.8220 542.0751 550.5836 579.5800 603.9199 615.5289 616.1768 634.5384 648.2705 670.7865 699.9627 704.9191 708.2921 753.7266 759.0174 763.4644 776.7084 793.7024 818.9798 827.5802 855.0331 861.6963 867.6691 883.5788 893.3286 911.6241 922.6295 928.7309 941.1063 965.5063 970.6113 979.9513 981.5132 985.9056 989.7378 990.2851 994.5666 996.6890 997.3040 1023.3602 1027.4230 1029.7049 1030.3118 1041.1694 1068.6670 1083.6071 1093.0253 1098.2205 1133.5245 1144.8572 1147.0342 1167.4133 1172.0399 1172.4301 1175.6768 1182.2953 1190.7261 1194.2631 1218.3021 1244.9236 1257.0482 1263.0035 1284.5826 1290.3751 1315.5454 1317.7213 1322.4175 1362.0324 1377.3215 1378.9646 1390.3473 1411.2151 1416.4808 1430.4529 1431.8190 1435.3984 1437.1351 1441.4171 1459.8491 1460.7859 1475.4342 1477.4956 1479.6692 1480.9501 1485.4707 1491.5526 1564.0659 1588.8070 1590.7104 1594.2819 1606.7582 1610.8959 1631.5920 2849.5621 2864.3981 2970.3058 3007.1839 3012.0063 3023.5856 3062.1866 3072.4761 3120.2083 3123.7862 3125.5887 3128.8409 3132.6440 3138.7454 3141.3750 3146.2143 3155.1368 3157.4026 3157.7166 3157.9709 3168.4937 3170.7091 3172.9416 3562.9997 5.3838 4.3816 6.0347 3.4033 3.8923 4.4077 4.0355 4.2252 3.4008 5.0071 4.7567 4.7709 6.1370 6.1794 4.7647 1.3502 4.7463 4.1063 3.9355 3.7241 2.5628 2.7561 1.4620 2.8623 1.7085 2.9113 3.7017 2.9496 4.4058 2.8190 2.8594 2.5665 3.5319 4.1934 4.0163 4.1201 4.1194 4.2714 4.0087 5.1685 5.6786 6.4018 6.4051 5.7497 6.1764 6.0129 5.2848 1.8437 1.7487 2.8449 2.0047 1.4185 2.3183 3.1501 4.7186 5.2418 1.2536 1.2484 1.6997 2.2721 3.5234 3.7842 1.7263 1.7121 1.7405 4.0241 1.4655 1.4517 2.0739 1.4429 4.8356 5.0167 1.3332 1.3595 1.3267 2.4537 2.3329 2.1751 2.1931 1.5168 2.7852 1.6220 1.2728 1.7690 1.3811 1.9206 1.8607 1.7740 1.0695 1.0540 1.3453 2.0529 1.1736 1.1543 1.9843 2.4983 2.3639 2.1041 1.8505 1.8210 1.3749 1.9184 1.4185 1.7009 7.2549 8.5361 2.3616 3.5386 1.1402 2.2555 2.5338 3.3796 3.0876 1.2052 1.0710 1.0848 1.1010 2.0957 1.5967 1.3741 2.6568 1.0530 7.2575 6.1189 6.2501 6.1798 6.0409 6.0622 6.9118 1.0562 1.0556 1.0578 1.0748 1.0721 1.1008 1.0996 1.1006 1.0853 1.0845 1.0865 1.0879 1.0881 1.0900 1.0934 1.0930 1.0908 1.0970 1.0958 1.0953 1.0989 1.0978 1.0980 1.0663 0.0015 0.0028 0.0067 0.0050 0.0065 0.0099 0.0098 0.0140 0.0166 0.0348 0.0666 0.0712 0.0964 0.1496 0.1293 0.0406 0.1738 0.1508 0.1491 0.1543 0.1178 0.1375 0.0765 0.1537 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