Gaussian 09 GINC-KIMIK2072 CBGUSER 000213647 EM64L-G09RevD.01 16-Nov-2017 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 338.2542999999998 0 1 AuxInfo=1/0/N:27,25,26,23,24,21,22,19,20,7,8,9,10,16,11,17,6,15,14,18,12,13,5,4,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:50O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s1s11;s2s4;s12;s14;s5s14;s13;s5s15;s15;s18;s17;s17;s19;s20s23;s21;s22;s25s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s16;s5;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1101.inp" -scrdir="/scratch/" chk=000213647.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 000213647 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 12 13 9 10 11 6 13 39 16 18 41 7 8 28 9 29 30 10 31 32 33 34 35 36 12 37 38 14 17 15 16 18 19 40 21 22 20 23 42 24 43 25 44 26 45 24 46 47 27 48 27 49 50 1.2172 1.2204 1.5016 1.5022 1.496 1.4872 1.396 1.0134 1.3952 1.4173 1.0023 1.5404 1.5417 1.1284 1.5345 1.1095 1.1071 1.5345 1.1071 1.1088 1.1107 1.1147 1.1123 1.1112 1.5365 1.1135 1.1137 1.4557 1.4996 1.4481 1.3954 1.4324 1.4059 1.0846 1.4011 1.4006 1.4056 1.3856 1.0927 1.3865 1.0844 1.3978 1.0913 1.3978 1.0896 1.4182 1.089 1.0892 1.3988 1.0892 1.3991 1.089 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 6 6 13 16 16 18 4 4 4 7 7 8 6 6 6 9 9 29 6 6 6 10 10 31 3 3 3 7 7 33 3 3 3 8 8 35 3 3 3 12 12 37 1 1 11 2 2 4 12 12 15 14 14 18 5 5 14 13 13 21 5 5 15 15 15 23 18 18 24 17 17 25 17 17 26 19 19 24 20 20 23 21 21 27 22 22 27 25 25 26 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 11 11 13 39 39 18 41 41 7 8 28 8 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 11 14 14 4 17 17 15 16 16 18 19 19 14 40 40 21 22 22 15 20 20 23 42 42 24 43 43 25 44 44 26 45 45 24 46 46 23 47 47 27 48 48 27 49 49 26 50 50 110.9081 110.5057 109.6461 121.3567 117.069 121.5207 108.6965 126.241 125.0575 110.379 110.804 107.3923 110.3327 109.1123 108.7433 113.0815 108.3479 110.3834 109.2654 109.5952 105.9022 112.8951 110.1717 108.3536 109.6653 109.4664 106.0486 109.9923 112.881 107.8097 110.4885 109.1091 106.4043 109.8485 107.9041 112.8969 109.2771 110.1334 106.6571 111.6234 108.6927 113.7156 107.8531 108.2721 106.4043 117.9851 123.3356 118.6323 121.1806 124.0395 114.7772 124.5225 128.1331 107.3423 107.0951 133.5164 119.3885 109.5619 122.3215 128.1083 118.564 120.9841 120.4263 107.3034 130.5905 122.1061 118.3957 119.1398 122.4642 116.9681 121.2796 121.7523 119.6583 119.8761 120.462 119.634 120.3359 120.0247 121.5168 119.8857 118.5975 121.6246 119.7541 118.6214 120.0549 119.8794 120.0644 120.0845 119.9045 120.0106 120.1357 119.9413 119.9222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 D142 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 13 39 39 39 6 6 39 39 18 18 41 41 16 16 41 41 4 4 4 8 8 8 28 28 28 4 4 4 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 37 37 38 38 1 1 11 11 2 2 4 4 12 12 16 16 12 12 15 15 14 14 19 19 14 14 18 18 13 13 22 22 13 13 21 21 5 5 15 15 15 15 42 42 18 18 43 43 17 17 44 44 17 17 45 45 19 19 46 46 21 21 48 48 22 22 49 49 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 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 25 25 25 25 26 26 26 26 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 13 13 13 13 16 16 16 16 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 27 7 33 34 7 33 34 8 35 36 8 35 36 12 37 38 12 37 38 7 8 28 7 8 28 2 17 2 17 14 40 14 40 15 20 15 20 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 1 14 1 14 1 14 15 16 15 16 21 22 21 22 18 19 18 19 5 40 5 40 5 20 5 20 23 42 23 42 25 44 25 44 26 45 26 45 24 43 24 43 24 46 24 46 23 47 23 47 27 48 27 48 27 49 27 49 20 47 20 47 26 50 26 50 25 50 25 50 60.347 -63.5579 179.2136 -177.8412 58.2539 -58.9745 -60.6561 -179.6995 62.6908 177.0306 57.9872 -59.6226 63.2887 -177.8777 -59.5659 -174.1586 -55.3249 62.9869 -126.9777 110.4975 -8.137 55.6448 -66.88 174.4856 -0.3517 -179.7654 176.9087 -2.5049 0.1481 -178.8802 179.3607 0.3324 0.0352 -179.975 -179.189 0.8009 -73.042 165.6795 50.1368 49.7587 -71.5198 172.9375 169.1702 47.8917 -67.651 72.5082 -50.47 -166.0758 -50.0435 -173.0217 71.3725 -169.6785 67.3434 -48.2625 -55.2066 70.0778 -173.2733 65.5523 -169.1633 -52.5144 -178.8202 -53.5359 63.1131 55.7781 173.9751 -69.1751 179.0375 -62.7654 54.0844 -65.0059 53.1911 170.0409 -129.2669 53.1416 111.4009 -66.1905 -3.358 179.0506 -6.0555 173.3474 171.3986 -9.1985 -53.5475 124.6196 125.8471 -55.9858 179.7933 -0.245 0.2853 -179.753 -179.7535 -0.7971 -0.2689 178.6875 -0.1963 179.8129 179.8356 -0.1553 -179.8415 0.3639 0.1165 -179.6781 179.1136 -0.2006 0.9359 -178.3783 -178.829 0.332 -0.6959 178.4651 -179.9097 0.0714 0.0788 -179.9401 -0.0107 -179.966 179.7767 -0.1786 0.031 179.9884 -179.95 0.0074 -0.5066 179.8966 178.8035 -0.7933 0.0267 179.7872 -179.1369 0.6236 -0.0664 179.9757 179.8895 -0.0685 -0.157 -179.8387 179.439 -0.2426 0.3986 -179.9197 -179.3616 0.3201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 300 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= 21736 NPrTT= 111321 LenC2= 16658 LenP2D= 51042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.75D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00245 0.00456 0.00479 0.00514 0.00736 0.00773 0.00949 0.01208 0.01585 0.01604 0.01643 0.01659 0.01685 0.01708 0.01760 0.01792 0.01987 0.02037 0.02041 0.02063 0.02074 0.02084 0.02092 0.02099 0.02105 0.02108 0.02110 0.02112 0.02141 0.02146 0.02172 0.02180 0.02499 0.03197 0.03484 0.04069 0.04190 0.04527 0.04629 0.04695 0.04753 0.04945 0.05451 0.05510 0.05772 0.06137 0.06319 0.07393 0.08031 0.08172 0.08379 0.09027 0.09170 0.09446 0.10199 0.12345 0.13714 0.13821 0.14861 0.15185 0.15456 0.15845 0.15894 0.15977 0.15996 0.16000 0.16000 0.16001 0.16006 0.16010 0.16079 0.16210 0.18451 0.20037 0.21196 0.21933 0.21988 0.22023 0.22274 0.22507 0.22716 0.22925 0.23562 0.24259 0.24469 0.24774 0.24992 0.25657 0.27132 0.27536 0.27618 0.28043 0.29253 0.30024 0.30819 0.30865 0.31531 0.31942 0.32167 0.32227 0.32363 0.32399 0.32478 0.32642 0.32702 0.32824 0.32901 0.32986 0.33223 0.33838 0.34493 0.34639 0.34806 0.34869 0.34904 0.34920 0.34927 0.34952 0.35448 0.35566 0.35718 0.35830 0.36716 0.40928 0.41590 0.41696 0.41935 0.42200 0.42750 0.43000 0.44520 0.45236 0.45462 0.45763 0.45987 0.46512 0.46898 0.46930 0.47503 0.49528 0.50199 0.75607 0.94506 RFO step: Lambda=-2.04698322D-08. 1 2 0.00069243 0.00000039 0.00000012 0.00000003 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 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 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2.66451 2.06910 2.66897 2.07313 2.69325 2.07044 2.07045 2.67433 2.07020 2.67253 2.07027 2.07052 1.94338 1.94584 1.94602 2.11878 2.06740 2.09435 1.91706 2.18376 2.18233 1.92340 1.94970 1.85460 1.91464 1.92936 1.89127 1.95874 1.88846 1.92656 1.89046 1.91928 1.87793 1.94894 1.90552 1.89049 1.92992 1.90574 1.88160 1.93782 1.93140 1.89565 1.93167 1.91209 1.85291 1.93777 1.89014 1.93782 1.91811 1.91173 1.86682 2.01145 1.88254 1.96322 1.87941 1.84796 1.87334 2.06499 2.12110 2.09563 2.11754 2.12449 2.04114 2.20456 2.21676 1.86162 1.86904 2.33633 2.07781 1.90829 2.14959 2.22454 2.04549 2.15842 2.07910 1.86877 2.26966 2.14475 2.06793 2.08769 2.12757 2.04226 2.12862 2.11230 2.10356 2.05759 2.12200 2.10050 2.11138 2.07061 2.11997 2.08546 2.07776 2.11365 2.08425 2.08529 2.09602 2.09248 2.09469 2.09682 2.09140 2.09492 2.09021 2.09782 2.09511 1.02305 -1.12921 3.12653 -3.07461 1.05631 -0.97113 -1.03440 3.14145 1.09682 3.06336 0.95603 -1.08860 1.10614 -3.07711 -1.01456 -2.99299 -0.89305 1.16949 -2.76038 1.38970 -0.66961 0.45959 -1.67351 2.55036 -0.03911 3.10717 3.02291 -0.11399 0.00094 -3.10146 3.13379 0.03139 0.00028 -3.14145 -3.13257 0.00888 -1.25281 2.94552 0.89483 0.90086 -1.18400 3.04849 2.98548 0.90062 -1.15007 1.23160 -0.90792 -2.95245 -0.90653 -3.04605 1.19260 -3.01436 1.12930 -0.91523 -0.96731 1.18480 -3.06103 1.11638 -3.01469 -0.97734 -3.11904 -0.96693 1.07042 0.98029 3.07103 -1.16605 3.10579 -1.08665 0.95945 -1.10988 0.98086 3.02697 -2.36931 0.82951 1.81223 -1.27214 -0.18742 3.01140 -0.03027 3.13798 3.05221 -0.06273 -0.29570 2.82529 2.84118 -0.32101 -3.11749 0.01940 0.00188 3.13877 3.11743 -0.06549 -0.00174 3.09852 -0.00134 3.14038 -3.13905 0.00267 -3.13967 0.00218 -0.00322 3.13863 3.13988 0.00680 0.01791 -3.11517 -3.13595 -0.03485 -0.01533 3.08577 3.14144 0.00076 -0.00031 -3.14099 0.00159 -3.14070 -3.14026 0.00063 -0.00141 3.14144 3.13927 -0.00107 -0.00681 3.13725 3.12595 -0.01317 0.00167 3.13273 -3.10037 0.03069 0.00079 3.14113 -3.14010 0.00023 -0.00706 -3.13909 3.13206 0.00003 0.00961 -3.14153 -3.12143 0.01062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.002842 0.000692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.851828e-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 R53 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 12 13 9 10 11 6 13 39 16 18 41 7 8 28 9 29 30 10 31 32 33 34 35 36 12 37 38 14 17 15 16 18 19 40 21 22 20 23 42 24 43 25 44 26 45 24 46 47 27 48 27 49 50 1.2749 1.2749 1.4849 1.4902 1.4844 1.4806 1.3843 1.0206 1.3862 1.411 1.0185 1.5452 1.5531 1.1051 1.5428 1.1056 1.1065 1.5396 1.1041 1.1072 1.1247 1.1049 1.1061 1.1208 1.5457 1.109 1.1169 1.4642 1.5094 1.4632 1.4088 1.4355 1.4181 1.0881 1.4183 1.4201 1.4101 1.4104 1.0928 1.4109 1.0956 1.41 1.0949 1.4124 1.0971 1.4252 1.0956 1.0956 1.4152 1.0955 1.4142 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 6 6 13 16 16 18 4 4 4 7 7 8 6 6 6 9 9 29 6 6 6 10 10 31 3 3 3 7 7 33 3 3 3 8 8 35 3 3 3 12 12 37 1 1 11 2 2 4 12 12 15 14 14 18 5 5 14 13 13 21 5 5 15 15 15 23 18 18 24 17 17 25 17 17 26 19 19 24 20 20 23 21 21 27 22 22 27 25 25 26 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 11 11 13 39 39 18 41 41 7 8 28 8 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 11 14 14 4 17 17 15 16 16 18 19 19 14 40 40 21 22 22 15 20 20 23 42 42 24 43 43 25 44 44 26 45 45 24 46 46 23 47 47 27 48 48 27 49 49 26 50 50 111.3498 111.4857 111.4937 121.3976 118.4547 119.9968 109.8392 125.12 125.0386 110.2085 111.7058 106.259 109.6961 110.5466 108.3639 112.2267 108.2009 110.3848 108.3166 109.9653 107.5978 111.6624 109.1796 108.3197 110.5729 109.1935 107.8078 111.0302 110.6625 108.6115 110.6738 109.5549 106.1642 111.0271 108.2945 111.028 109.9012 109.5329 106.9623 115.2526 107.8618 112.485 107.6775 105.8814 107.3319 118.3143 121.5313 120.0703 121.3308 121.7242 116.9443 126.3108 127.0122 106.6637 107.0872 133.8625 119.0497 109.3369 123.1675 127.453 117.1966 123.669 119.1242 107.0728 130.0421 122.8851 118.4836 119.616 121.9003 117.0132 121.9608 121.026 120.5258 117.8918 121.5805 120.3493 120.9762 118.6349 121.4651 119.4877 119.0472 121.103 119.4184 119.4786 120.0923 119.8898 120.0178 120.1394 119.8276 120.0303 119.7603 120.1965 120.041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D138 D139 D140 D141 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 13 39 39 39 6 6 39 39 18 18 41 41 16 16 41 41 4 4 4 8 8 8 28 28 28 4 4 4 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 37 37 38 38 1 1 11 11 2 2 4 4 12 12 16 16 12 12 15 15 14 14 19 19 14 14 18 18 13 13 22 22 13 13 21 21 5 5 15 15 15 15 42 42 18 18 43 43 17 17 44 44 17 17 45 45 19 19 46 46 21 21 48 48 22 22 49 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 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 25 25 25 25 26 26 26 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 13 13 13 13 16 16 16 16 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 7 33 34 7 33 34 8 35 36 8 35 36 12 37 38 12 37 38 7 8 28 7 8 28 2 17 2 17 14 40 14 40 15 20 15 20 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 1 14 1 14 1 14 15 16 15 16 21 22 21 22 18 19 18 19 5 40 5 40 5 20 5 20 23 42 23 42 25 44 25 44 26 45 26 45 24 43 24 43 24 46 24 46 23 47 23 47 27 48 27 48 27 49 27 49 20 47 20 47 26 50 26 50 25 50 25 58.6042 -64.7104 179.1254 -176.1815 60.504 -55.6603 -59.2583 179.9988 62.8507 175.5318 54.7889 -62.3592 63.3877 -176.2976 -58.125 -171.4781 -51.1633 67.0092 -158.0863 79.7002 -38.2896 26.3798 -95.8336 146.1766 -2.2567 178.0219 173.2093 -6.5121 0.0905 -177.6946 179.567 1.7819 -0.0061 -180.0057 -179.4832 0.5173 -71.7625 168.7828 51.286 51.6292 -67.8254 174.6778 171.0708 51.6161 -65.8807 70.5501 -52.0302 -169.1757 -51.9569 -174.5371 68.3173 -172.7282 64.6915 -52.4541 -55.4229 67.8851 -175.3842 63.964 -172.728 -55.9973 -178.7073 -55.3993 61.3314 56.173 175.9626 -66.8019 177.9527 -62.2578 54.9778 -63.5876 56.202 173.4375 -135.7751 47.5092 103.8094 -72.9064 -10.7574 172.5269 -1.7379 179.7648 174.8699 -3.6274 -16.9518 161.8709 162.7685 -18.4089 -178.6181 1.1052 0.1294 179.8528 178.6007 -3.7349 -0.1353 177.5291 -0.0764 179.9232 -179.8483 0.1514 -179.8801 0.1375 -0.1826 179.835 179.9033 0.3926 1.025 -178.4858 -179.6777 -1.9968 -0.8764 176.8044 179.9821 0.0355 -0.0174 -179.9641 0.09 -179.9516 -179.9279 0.0305 -0.0807 179.9935 179.8665 -0.0593 -0.3905 179.7509 179.102 -0.7567 0.0949 179.4921 -177.6396 1.7576 0.0454 179.9711 -179.9132 0.0125 -0.403 -179.8569 179.4554 0.0016 0.5496 -179.9957 -178.8464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.2542999999998 AuxInfo=1/0/N:27,25,26,23,24,21,22,19,20,7,8,9,10,16,11,17,6,15,14,18,12,13,5,4,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:50O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s1s11;s2s4;s12;s14;s5s14;s13;s5s15;s15;s18;s17;s17;s19;s20s23;s21;s22;s25s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s16;s5;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.692816 0.000000 3.471577 5.698690 0.000000 6.523206 2.280863 3.731313 0.000000 4.620076 9.044460 4.336101 7.583164 0.000000 6.102936 2.810886 2.957897 1.487242 6.337646 0.000000 5.085972 4.001446 2.486986 2.485992 5.391700 1.540373 0.000000 5.936112 3.790097 2.485334 2.493497 5.918323 1.541716 2.529821 0.000000 3.620995 5.145623 1.501614 3.140574 4.920127 2.565294 1.534491 2.935272 0.000000 4.721488 4.982195 1.502245 3.140435 5.487561 2.563675 2.934628 1.534517 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2.182442 2.179925 1.095673 7.969419 9.540979 8.233625 7.996608 9.428457 7.828837 9.507141 9.302307 7.657034 10.421278 9.199456 5.977114 11.666417 14.023308 13.467532 16.157521 4.360701 4.334133 15.815991 17.005125 2.514326 2.511055 0.000000 0.5560905 0.0623169 0.0592168 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= 292 292 292 292 292 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 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= 21736 NPrTT= 111321 LenC2= 16606 LenP2D= 50840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.24D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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 -1164.84831703451 -1164.77783431206 0.070482722449 -1165.14074901688 -0.362914704816 -1165.16739737821 -0.026648361332 -1165.31308301642 -0.145685638216 -1165.31777267555 -0.004689659123 -1165.31864777800 -0.000875102450 -1165.31893278831 -0.000285010317 -1165.31896077441 -0.000027986101 -1165.31888838131 0.000072393107 -1165.31889664847 -0.000008267159 -1165.31889312434 0.000003524125 -1165.31889779092 -0.000004666582 -1165.31889794179 -0.000000150864 -1165.31889794914 -0.000000007352 -1165.31889794944 -0.000000000302 -1165.31889794950 -0.000000000064 -1165.31889794945 0.000000000054 -1165.31889795 18 1.160396132976e+03 -7.225082197355e+03 2.643661772504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 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. -4.41877188e-01 8.12147367e-01 -4.77303329e-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 8 8 7 7 7 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 -0.014900198 -0.080291405 -0.000146169 0.017369284 0.060484661 0.032504404 0.011780993 -0.009348731 -0.010562925 -0.004938362 0.008524618 0.006477192 0.001992369 -0.023931750 -0.005676911 0.007885190 0.004661909 0.007487496 -0.004115526 0.001918591 0.008752833 0.000840420 0.009565494 -0.002863332 -0.012415096 0.006849511 0.002914318 -0.010216462 0.007251799 0.003873546 -0.000678272 0.012124874 -0.000523838 0.018691268 0.065208456 -0.006525797 -0.021311937 -0.051003635 -0.029732580 -0.000982798 -0.002755706 0.001496597 0.000071240 0.009245532 0.002686327 -0.004745037 0.012926876 0.001656182 -0.008755248 0.007750154 0.001381564 0.004649719 0.003965832 -0.001612723 0.012856484 -0.008584126 -0.007732724 0.008905578 0.013661447 -0.001619336 0.003956440 0.008180691 -0.001864577 -0.006876812 -0.004518453 0.001820283 -0.013581761 -0.004066224 0.005419085 -0.010920152 -0.012179469 0.003017930 0.007507030 0.004906806 -0.005033384 0.000067669 -0.010156168 0.002888826 0.007965078 -0.008122166 -0.002473061 0.000383918 -0.012762496 -0.009336722 -0.000616414 -0.000888554 -0.002717572 0.001781139 0.000285295 -0.001187205 0.001050277 -0.001237398 0.001281258 -0.001490694 -0.002210161 -0.000121623 0.003083344 -0.003616347 -0.004982150 0.004700536 0.001747568 -0.003019591 0.001170157 -0.002499268 0.002395043 0.002107509 -0.005766033 -0.000827874 0.001639185 0.001118602 0.002993561 0.000917353 -0.001759258 0.003367029 0.003233209 -0.006603393 -0.003643822 0.002188216 0.000444879 0.000350550 -0.001417693 0.014029638 0.003451565 -0.000680713 -0.000517927 0.000364826 -0.004285609 0.005837597 0.003012603 -0.000630376 0.002576019 -0.000087408 -0.003567501 -0.001031246 0.002335606 -0.002084855 -0.004004443 0.000247693 -0.004114482 0.000348625 0.001996100 0.003415928 0.001268541 -0.002422078 0.000007650 -0.004293493 0.001463102 0.003108818 -0.002736166 -0.000922112 0.080291405 0.012958342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.33734774211 -1165.33739118348 -0.000043441371 -1165.33739102268 0.000000160800 -1165.33739130487 -0.000000282188 -1165.33739140972 -0.000000104855 -1165.33739141472 -0.000000004995 -1165.33739141494 -0.000000000222 -1165.33739141497 -0.000000000035 -1165.33739141498 -0.000000000002 -1165.33739141 9 1.159485435776e+03 -7.199805969364e+03 2.631527580110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.739813 -18.728621 -14.063922 -14.025884 -14.003620 -9.999468 -9.979973 -9.951263 -9.948133 -9.944118 -9.930258 -9.927039 -9.926673 -9.925567 -9.922218 -9.918088 -9.917759 -9.914737 -9.913892 -9.911926 -9.911426 -9.910376 -9.907687 -9.907452 -9.901135 -9.899855 -9.897239 -0.941978 -0.933011 -0.914338 -0.858211 -0.840714 -0.786143 -0.769811 -0.733043 -0.725096 -0.693341 -0.691963 -0.684448 -0.675644 -0.667463 -0.646854 -0.597036 -0.581891 -0.576982 -0.570998 -0.562149 -0.553514 -0.539232 -0.533333 -0.509131 -0.496140 -0.485047 -0.471201 -0.455488 -0.443892 -0.437636 -0.429097 -0.425210 -0.423632 -0.416970 -0.409176 -0.404092 -0.395304 -0.391388 -0.390842 -0.384855 -0.382610 -0.376589 -0.372577 -0.370482 -0.358790 -0.351690 -0.348434 -0.347553 -0.335372 -0.327579 -0.322685 -0.317385 -0.315403 -0.314813 -0.308357 -0.307386 -0.303525 -0.301361 -0.290160 -0.287134 -0.250253 -0.237467 -0.233006 -0.216757 -0.211622 -0.200910 -0.196723 -0.192069 -0.179777 -0.080172 -0.073327 -0.047307 -0.042967 -0.017503 0.010179 0.036200 0.038794 0.044942 0.078077 0.079700 0.091683 0.097652 0.098646 0.101184 0.107241 0.108386 0.114825 0.119442 0.121529 0.124271 0.126849 0.131888 0.134652 0.140142 0.143375 0.151518 0.156086 0.158748 0.160467 0.163195 0.164149 0.167943 0.171651 0.175979 0.178827 0.186889 0.191264 0.192880 0.200288 0.206123 0.206984 0.210987 0.213091 0.217553 0.222262 0.230485 0.233829 0.239063 0.256068 0.256587 0.260810 0.262747 0.265514 0.271390 0.273410 0.277515 0.280553 0.288892 0.292032 0.303698 0.309758 0.317572 0.320392 0.324195 0.328348 0.330255 0.334239 0.340538 0.346691 0.347221 0.349641 0.353383 0.355513 0.361957 0.363134 0.365856 0.368710 0.372239 0.376258 0.376919 0.383499 0.389952 0.390595 0.396166 0.399224 0.401513 0.403349 0.406830 0.413320 0.416084 0.419272 0.423639 0.425751 0.434771 0.446929 0.454353 0.460211 0.463888 0.473845 0.477224 0.480934 0.487737 0.491210 0.503629 0.510319 0.522934 0.527130 0.531976 0.532789 0.545508 0.548814 0.579667 0.582403 0.589830 0.597750 0.606339 0.608720 0.610943 0.617288 0.626151 0.630531 0.647194 0.658280 0.666806 0.672940 0.692877 0.702466 0.716639 0.731414 0.755430 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13253 0.85916 0.97349 0.87625 1.27377 1.04647 1.04375 0.42692 0.22631 0.38115 1.13251 0.85920 0.97024 0.86637 1.30368 1.03571 1.03814 0.45604 0.22916 0.39743 1.15943 0.83083 0.83027 0.77552 1.02104 1.05537 0.92598 0.19982 0.22502 0.07596 1.15916 0.83110 0.82199 0.73077 0.96407 0.98004 1.16522 0.12440 0.15679 0.48507 1.15915 0.83111 0.82839 0.73244 1.00611 1.00371 1.10655 0.17238 0.17902 0.39126 1.17437 0.81415 0.73167 0.56826 0.81060 0.86923 0.90574 0.02191 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0.75285 0.57068 0.89156 0.93327 0.78612 0.08840 0.17344 0.20872 1.17433 0.81415 0.74588 0.53492 0.88529 0.92912 0.81804 0.08161 0.14137 0.22974 1.17440 0.81401 0.75542 0.56371 0.88929 0.95440 0.76095 0.05340 0.17896 0.20664 1.17439 0.81403 0.75094 0.55670 0.91208 0.90767 0.79066 0.17510 0.03760 0.23434 1.17441 0.81414 0.75294 0.52923 0.89378 0.91899 0.79216 0.06482 0.10799 0.19603 1.17442 0.81417 0.75489 0.52811 0.90728 0.89709 0.79577 0.14982 -0.02892 0.22095 1.17442 0.81415 0.75590 0.52651 0.91858 0.90857 0.77779 0.14149 -0.02506 0.23174 1.17441 0.81414 0.75547 0.52226 0.89309 0.93135 0.77996 -0.00271 0.15802 0.21302 1.17444 0.81416 0.75853 0.52419 0.90961 0.91820 0.76847 0.10926 0.04642 0.20392 0.51412 0.21463 0.51149 0.27407 0.51167 0.27059 0.51027 0.24339 0.51233 0.28716 0.51177 0.31628 0.51565 0.23701 0.51658 0.26531 0.51056 0.29637 0.51028 0.26212 0.50706 0.26952 0.49743 0.19984 0.50443 0.19432 0.49238 0.19589 0.51002 0.20180 0.51466 0.25422 0.50960 0.21486 0.51772 0.27124 0.51569 0.25956 0.51581 0.25997 0.51545 0.25252 0.51565 0.25463 0.51542 0.25210 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 O O N N N 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 -0.239801 -0.288474 -0.099251 -0.418629 -0.410104 -0.052683 -0.474871 -0.429452 -0.384359 -0.377870 -0.433423 0.067711 0.167987 0.197884 0.142979 -0.332446 0.259756 0.209447 -0.393423 -0.354453 -0.351187 -0.353508 -0.244485 -0.213582 -0.224089 -0.239003 -0.227209 0.271244 0.214439 0.217748 0.246339 0.200507 0.171953 0.247345 0.218114 0.193065 0.227594 0.223425 0.302725 0.301259 0.311725 0.288182 0.231118 0.275539 0.211038 0.224748 0.224215 0.232024 0.229712 0.232480 0.00000 -3.83392850e-01 6.48582664e-01 4.31326836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9745 1.6485 1.0963 2.2066 -148.2583 -157.8628 -160.0127 -36.3941 -14.6618 -4.5366 7.1197 -2.4849 -4.6348 -36.3941 -14.6618 -4.5366 -4.1361 1.0495 -1.3453 -46.5159 -44.5959 19.4016 -3.7233 15.6754 21.7216 -19.5954 -18621.8841 -1853.8331 -884.7830 -922.2019 -648.7783 -534.6882 -87.3897 349.8938 -62.1861 -3532.4141 -3810.2632 -476.6695 -49.9412 19.4087 -97.0365 0 -1165.3373914 6.581E-9 1.06E-5 5.2932976,-1.8474465,-3.4458511,-27.0581569,-10.9007122,-3.3728508 C01 [X(C22H23N3O2)] -0.3833928 0.6485827 0.4313268 @ -0.000010596 -0.000017242 -0.000001542 -0.000000852 0.000021055 -0.000004157 0.000012259 -0.000001555 -0.000003395 0.000000371 -0.000005828 0.000030511 0.000016124 -0.000006159 0.000040527 -0.000010129 0.000008499 -0.000008650 -0.000003017 -0.000006556 0.000008253 0.000006060 0.000006518 -0.000006349 -0.000001761 0.000014104 0.000003545 -0.000016855 -0.000003126 0.000011416 -0.000012503 -0.000000578 -0.000020185 0.000011162 0.000018031 0.000010879 0.000002284 -0.000035810 -0.000014794 0.000008537 -0.000017800 0.000041539 -0.000004443 0.000016387 -0.000006311 -0.000012120 0.000009305 -0.000056332 0.000008477 0.000024069 -0.000012630 -0.000007549 0.000004427 -0.000016829 0.000001323 -0.000002155 0.000006791 0.000003196 0.000008020 0.000003139 0.000001549 -0.000008196 0.000000728 0.000001242 -0.000025139 0.000004209 0.000000408 0.000005039 0.000004259 -0.000003106 0.000003034 0.000002430 -0.000007718 0.000002956 -0.000000029 0.000001906 -0.000001816 -0.000006042 -0.000006034 -0.000010883 -0.000000232 0.000001493 -0.000001864 -0.000005492 0.000002419 -0.000000942 -0.000003139 0.000004274 0.000003269 -0.000002329 0.000002491 0.000000861 -0.000002641 0.000000287 -0.000001682 -0.000004425 0.000001347 -0.000008017 -0.000003174 0.000004861 0.000001086 -0.000000892 0.000003167 -0.000000824 -0.000002950 0.000002888 -0.000004684 -0.000005131 0.000003098 -0.000000411 0.000008072 -0.000001298 -0.000000995 0.000005113 0.000000234 0.000002043 -0.000005181 -0.000006941 0.000005866 0.000006108 0.000001582 0.000003828 0.000001274 -0.000003552 0.000003690 0.000000776 0.000000509 0.000004240 0.000001373 0.000000517 -0.000004035 -0.000005451 0.000004492 0.000005037 -0.000002250 -0.000001386 0.000003872 0.000007966 0.000001244 0.000004383 0.000006318 0.000000490 -0.000006220 -0.000004204 0.000000663 -0.000003053 0.000000854 -0.000001092 -0.000004047 -0.000001349 338.2542999999998 AuxInfo=1/0/N:27,25,26,23,24,21,22,19,20,7,8,9,10,16,11,17,6,15,14,18,12,13,5,4,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:50O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s1s11;s2s4;s12;s14;s5s14;s13;s5s15;s15;s18;s17;s17;s19;s20s23;s21;s22;s25s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s16;s5;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000213647 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2542999999998 0 1 AuxInfo=1/0/N:27,25,26,23,24,21,22,19,20,7,8,9,10,16,11,17,6,15,14,18,12,13,5,4,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:50O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s1s11;s2s4;s12;s14;s5s14;s13;s5s15;s15;s18;s17;s17;s19;s20s23;s21;s22;s25s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s16;s5;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25140.inp" -scrdir="/scratch/" chk=000213647-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 000213647 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000418 0.000104 0.075421 0.024485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.937274e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2243.4555389314 316 740 316 96 96 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 0 338.2542999999998 AuxInfo=1/0/N:27,25,26,23,24,21,22,19,20,7,8,9,10,16,11,17,6,15,14,18,12,13,5,4,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:50O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s1s11;s2s4;s12;s14;s5s14;s13;s5s15;s15;s18;s17;s17;s19;s20s23;s21;s22;s25s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s16;s5;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.772626 0.000000 3.601446 5.452368 0.000000 6.676471 2.318838 3.702163 0.000000 4.657652 9.029723 4.376044 7.566027 0.000000 6.291948 2.824350 2.965289 1.480564 6.347790 0.000000 5.305348 4.285484 2.495828 2.481964 5.357247 1.545168 0.000000 6.085467 3.306391 2.497546 2.510989 5.944230 1.553102 2.533237 0.000000 3.829122 5.207329 1.484894 3.114265 4.891525 2.563412 1.542751 2.935852 0.000000 4.829388 4.449409 1.490220 3.122898 5.521542 2.558901 2.929073 1.539636 2.457004 0.000000 2.425687 6.697403 1.484374 4.863771 4.452359 4.371443 3.823376 3.823698 2.454159 2.458679 0.000000 1.274932 7.944315 2.559315 5.977240 3.700439 5.381422 4.444824 5.046772 3.058819 3.865996 1.545681 0.000000 7.971284 1.274889 4.925298 1.384308 8.791356 2.498781 3.763117 3.252029 4.485627 4.065388 6.060681 7.274548 0.000000 2.392005 8.423109 3.097233 6.595541 2.280215 5.710997 4.652712 5.363757 3.596198 4.463442 2.607845 1.464168 7.906670 0.000000 2.998998 9.763114 4.528578 7.897447 2.289267 6.993708 5.798185 6.751691 4.829047 5.919336 3.995379 2.611913 9.236279 1.463216 0.000000 3.710173 7.959047 3.030924 6.408449 1.386193 5.281962 4.365331 4.802307 3.704647 4.207320 3.094999 2.571338 7.644564 1.408760 2.303864 0.000000 8.595992 2.434653 5.941599 2.467458 10.007733 3.856174 4.901887 4.595870 5.399552 5.116681 6.871968 8.082602 1.509440 8.892959 10.207674 8.808212 0.000000 4.369526 10.076436 5.135078 8.408977 1.410962 7.312016 6.154164 7.029720 5.487001 6.437629 4.904966 3.753048 9.706406 2.331521 1.435497 2.289085 10.818647 0.000000 3.132634 10.851977 5.591759 8.851880 3.625413 8.089276 6.821662 7.943104 5.738900 7.008132 4.847133 3.316724 10.215490 2.651012 1.418144 3.707894 11.061963 2.459424 0.000000 5.487334 11.372723 6.532587 9.718638 2.557152 8.600466 7.391321 8.375679 6.799223 7.839420 6.285101 5.049802 11.019846 3.686851 2.499391 3.668356 12.138072 1.410060 2.890240 0.000000 9.829388 2.854505 7.095829 3.720766 11.189555 4.984893 6.187956 5.505985 6.707999 6.089269 8.000201 9.299816 2.499418 10.123730 11.477742 9.980466 1.418345 12.063792 12.363944 13.401214 0.000000 8.269670 3.716532 6.127699 2.949878 10.195678 4.417639 5.079772 5.323380 5.361429 5.570992 6.884720 7.948175 2.582995 8.868242 10.100819 8.988445 1.420105 10.844304 10.799844 12.132079 2.447251 0.000000 4.528450 12.056332 6.878206 10.091796 4.177264 9.257621 7.939861 9.143436 6.984441 8.299260 6.217150 4.702912 11.460293 3.860598 2.430629 4.659820 12.344904 2.787830 1.410357 2.469706 13.662908 12.080455 0.000000 5.526124 12.293138 7.278193 10.479969 3.770411 9.484541 8.189743 9.334451 7.441290 8.660778 6.825000 5.412365 11.824372 4.262065 2.830778 4.647328 12.836044 2.405455 2.473606 1.410925 14.139207 12.690695 1.425206 0.000000 10.650048 4.258337 8.202454 4.906491 12.388722 6.265183 7.354911 6.812530 7.755989 7.244419 8.975011 10.249532 3.810016 11.178710 12.513126 11.149977 2.455889 13.190895 13.308164 14.528451 1.410005 2.825898 14.625902 15.189894 0.000000 9.232746 4.879344 7.383627 4.352656 11.501487 5.825811 6.452175 6.668217 6.628159 6.817400 7.999609 9.043761 3.866524 10.058466 11.266036 10.274164 2.457295 12.088164 11.871619 13.369178 2.824177 1.412360 13.162145 13.854058 2.447403 0.000000 10.380508 5.099960 8.330790 5.163540 12.533746 6.621952 7.471297 7.316660 7.724240 7.564004 8.976133 10.135788 4.347820 11.151330 12.418697 11.285282 2.840000 13.204732 13.083834 14.516475 2.447829 2.449633 14.396383 15.060366 1.415191 1.414249 0.000000 7.276339 2.530166 3.927722 2.080739 6.803475 1.105088 2.192569 2.171359 3.516157 3.496246 5.381273 6.318831 2.619118 6.480755 7.694803 5.885168 4.068191 7.848186 8.841181 9.069982 5.057461 4.798633 9.930770 10.034398 6.393643 6.192327 6.879399 0.000000 5.518658 4.867834 2.759852 3.415500 4.625807 2.162645 1.105581 2.812300 2.162046 3.341002 4.104865 4.525550 4.580737 4.378847 5.420435 3.820861 5.841758 5.533023 6.556180 6.710638 7.064679 6.123140 7.560741 7.629663 8.293057 7.508948 8.490009 2.452562 0.000000 5.776126 4.521281 3.450238 2.677162 6.041146 2.191580 1.106519 3.500931 2.184087 3.927929 4.630745 5.085020 3.879765 5.313546 6.312524 5.157508 4.831425 6.699243 7.202702 7.845778 6.177800 4.805758 8.264077 8.550025 7.250866 6.125357 7.232546 2.577716 1.785052 0.000000 6.977850 2.743700 3.455434 2.698679 6.929893 2.181231 3.487255 1.104066 3.929219 2.187259 4.637638 5.978569 2.955192 6.368996 7.779339 5.795634 4.259289 8.052697 8.968601 9.400866 4.923865 5.216067 10.185797 10.378836 6.253760 6.488713 6.934236 2.525456 3.822543 4.337212 0.000000 6.312005 3.989673 2.771228 3.439943 5.329076 2.172313 2.820764 1.107177 3.353054 2.171903 4.114144 5.151413 4.151952 5.167105 6.479127 4.341951 5.576026 6.539219 7.771476 7.832161 6.447339 6.336815 8.875107 8.904049 7.793412 7.704580 8.348292 2.433183 2.648317 3.839210 1.786751 0.000000 3.923544 5.142457 2.156020 2.876687 5.889459 2.896908 2.206842 3.392554 1.124688 2.768226 2.732512 3.456212 4.202376 4.324646 5.526744 4.664497 4.832659 6.361025 6.254564 7.661161 6.164105 4.581729 7.553725 8.169846 7.075014 5.751283 6.901062 3.922679 3.103467 2.513457 4.200564 4.076949 0.000000 3.299283 6.220099 2.114930 4.105144 4.375644 3.511990 2.177601 3.928545 1.104894 3.404975 2.653797 2.641665 5.488630 3.006033 4.033533 3.333298 6.349867 4.750570 4.843068 5.990309 7.698404 6.170352 6.040404 6.530255 8.699154 7.383350 8.564107 4.341712 2.463955 2.524401 4.969105 4.159381 1.782584 0.000000 5.062156 5.121484 2.116375 4.121946 5.514091 3.515330 3.928039 2.180216 3.402261 1.106102 2.647339 4.060198 4.901507 4.579780 6.026043 4.233311 5.938264 6.480060 7.149598 7.873145 6.762777 6.482650 8.418444 8.733670 7.908696 7.673562 8.315859 4.325884 4.156085 4.972237 2.541311 2.482788 3.759154 4.217568 0.000000 4.975525 4.290553 2.162344 2.853187 6.458203 2.861241 3.359226 2.186487 2.757939 1.120842 2.756238 4.243453 3.689060 5.121479 6.566209 5.103209 4.466587 7.252244 7.514543 8.658363 5.415223 4.815111 8.864312 9.367210 6.452357 5.960571 6.689971 3.871899 4.042932 4.172326 2.496373 3.097553 2.594445 3.759119 1.789730 0.000000 3.021331 7.047798 2.107885 5.470514 4.556645 4.917074 4.601756 4.033766 3.397591 2.611643 1.109031 2.158737 6.544554 2.962921 4.313327 3.244586 7.396657 5.101439 5.217089 6.468233 8.404531 7.550328 6.538737 7.071135 9.401422 8.649402 9.513023 5.876380 4.775665 5.517690 4.704197 4.214024 3.716337 3.679977 2.314037 2.993100 0.000000 2.465097 6.730777 2.172278 4.795325 5.495546 4.646747 4.193787 4.244767 2.738071 2.812331 1.116857 2.140395 5.938195 3.484344 4.750027 4.162508 6.519501 5.815836 5.371561 7.156850 7.633305 6.374981 6.778418 7.550554 8.474052 7.363824 8.354681 5.729010 4.716820 4.855087 4.934114 4.772447 2.537400 3.013230 3.113012 2.644831 1.793129 0.000000 6.113691 3.227890 3.593740 1.020576 7.598260 2.161838 2.613327 3.099737 2.818853 3.247981 4.535254 5.579509 2.090584 6.360739 7.628580 6.394251 2.622451 8.294612 8.455225 9.602943 3.987218 2.604666 9.727966 10.241991 4.970354 3.950276 4.958456 2.948472 3.688529 2.660358 3.421883 4.066475 2.242993 3.737083 4.295358 2.762831 5.260155 4.278415 0.000000 4.225360 7.050564 2.467894 5.684026 2.180825 4.483433 3.808917 3.843608 3.345258 3.394590 2.922761 2.968348 6.839007 2.243441 3.366155 1.088138 8.074136 3.325712 4.749734 4.662532 9.180434 8.394588 5.744658 5.712211 10.399267 9.715196 10.642312 5.047116 3.252649 4.739964 4.798077 3.303498 4.354371 3.297298 3.383274 4.398604 2.977381 4.024079 5.800023 0.000000 5.649149 9.169516 4.949171 7.912248 1.018517 6.589907 5.707687 6.151248 5.482264 5.941107 5.218707 4.635971 9.065299 3.259242 3.272575 2.140881 10.365472 2.162946 4.552574 2.913265 11.500934 10.660374 4.930775 4.278108 12.755305 12.005380 12.988986 6.898920 4.840631 6.404161 7.084780 5.384074 6.542706 5.061322 5.885763 6.957063 5.247886 6.298938 8.063915 2.568765 0.000000 2.538424 10.841676 5.585427 8.744521 4.465538 8.149656 6.907388 8.038676 5.671036 6.975586 4.658230 3.131555 10.102876 2.973935 2.176455 4.259303 10.820831 3.451343 1.092770 3.982974 12.120091 10.453149 2.193656 3.472247 12.976506 11.437564 12.664211 8.989650 6.815647 7.243314 9.033680 8.014885 5.997299 4.799066 7.156269 7.326629 5.092909 4.965038 8.237986 5.208755 5.444947 0.000000 6.495235 11.754813 7.169813 10.246360 2.901673 9.034999 7.881663 8.789380 7.461887 8.399490 7.068871 5.948561 11.504625 4.523988 3.496859 4.211465 12.698263 2.196409 3.985861 1.095626 13.934915 12.775502 3.466462 2.187383 15.113431 14.053960 15.171559 9.394304 7.087063 8.345471 9.788673 8.131699 8.397988 6.708144 8.397625 9.295083 7.195601 8.006179 10.222682 5.081904 2.869502 5.078598 0.000000 10.245386 2.490246 7.260468 3.992432 11.232414 5.031539 6.396132 5.371868 7.025610 6.123264 8.247016 9.603704 2.647119 10.335826 11.719706 10.054999 2.159520 12.205597 12.697367 13.546349 1.094921 3.427698 13.982921 14.372755 2.191798 3.918665 3.450428 4.958750 7.158798 6.504570 4.626812 6.215804 6.626712 8.062083 6.686976 5.571793 8.546913 7.993788 4.483142 9.176274 11.460413 12.526699 14.014672 0.000000 7.465775 4.073629 5.546321 2.684798 9.466735 4.048772 4.397889 5.100628 4.599956 5.242778 6.274708 7.194366 2.839421 8.094897 9.258823 8.292628 2.196347 10.029978 9.901320 11.282720 3.450081 1.097063 11.155241 11.786245 3.922103 2.164113 3.433554 4.536993 5.468074 4.007748 5.224356 6.074314 3.779016 5.298465 6.240528 4.557416 7.055110 5.775155 2.071533 7.791543 9.975262 9.548649 11.951198 4.341932 0.000000 5.052625 12.929854 7.747190 10.893285 5.271853 10.143251 8.797948 10.076845 7.785287 9.175072 6.991431 5.451262 12.270025 4.795289 3.425878 5.703067 13.076211 3.883252 2.170426 3.450489 14.407902 12.719740 1.095630 2.178974 15.310670 13.736249 15.000484 10.847347 8.486259 9.054122 11.116593 9.867664 8.253661 6.812642 9.313062 9.662496 7.336029 7.433340 10.458903 6.781136 6.021729 2.527267 4.357249 14.783155 11.768142 0.000000 6.563603 13.311538 8.360192 11.514532 4.702001 10.501108 9.187711 10.376031 8.491859 9.739905 7.920166 6.500870 12.857886 5.355929 3.926191 5.682833 13.876913 3.404753 3.456096 2.170191 15.188487 13.718425 2.183681 1.095637 16.241141 14.877779 16.099191 11.010113 8.590901 9.505274 11.421927 9.910153 9.222101 7.560679 9.805461 10.457767 8.152913 8.636877 11.283062 6.730318 5.070649 4.367669 2.513846 15.420971 12.797648 2.496332 0.000000 11.627930 4.907735 9.116467 5.858402 13.303131 7.154469 8.327371 7.596492 8.753827 8.068432 9.885330 11.207395 4.673552 12.133752 13.492017 12.062151 3.446510 14.147879 14.313124 15.496400 2.174342 3.921395 15.639162 16.187891 1.095505 3.440870 2.180385 7.216049 9.229240 8.263285 6.929225 8.544044 8.101000 9.723655 8.649425 7.286621 10.240760 9.392378 5.995524 11.271459 13.638150 13.986879 16.061748 2.529426 5.017497 16.336752 17.244563 0.000000 9.232209 5.844236 7.777354 5.021420 11.805221 6.461470 6.870432 7.367261 6.916443 7.381376 8.269317 9.184446 4.754899 10.248325 11.376208 10.593116 3.448053 12.275731 11.860914 13.517936 3.919632 2.175819 13.129987 13.899032 3.441083 1.095538 2.179699 6.895879 7.947445 6.443672 7.304846 8.400974 5.957900 7.548659 8.268766 6.504504 8.991614 7.553912 4.448898 10.131585 12.371235 11.356544 14.252113 5.014007 2.483219 13.628140 14.901764 4.347540 0.000000 11.185407 6.170269 9.319885 6.237717 13.541111 7.703269 8.508377 8.387287 8.702723 8.572745 9.886115 11.020970 5.443335 12.087736 13.334890 12.282503 3.935673 14.169543 13.939611 15.475162 3.441214 3.442040 15.254847 15.970134 2.182442 2.179925 1.095673 7.969418 9.540979 8.233624 7.996608 9.428457 7.828836 9.507141 9.302307 7.657033 10.421278 9.199456 5.977113 11.666417 14.023307 13.467532 16.157520 4.360701 4.334132 15.815990 17.005125 2.514326 2.511054 0.000000 C22H23N3O2 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 0 338.2542999999998 AuxInfo=1/0/N:27,25,26,23,24,21,22,19,20,7,8,9,10,16,11,17,6,15,14,18,12,13,5,4,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:50O1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s1s11;s2s4;s12;s14;s5s14;s13;s5s15;s15;s18;s17;s17;s19;s20s23;s21;s22;s25s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s16;s5;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5560905 0.0623169 0.0592168 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= 21736 NPrTT= 111321 LenC2= 16606 LenP2D= 50840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.24D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 288 289 290 290 291 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1164.87484277334 -1164.69740604633 0.177436727009 -1165.14218958925 -0.444783542923 -1165.18254699815 -0.040357408898 -1165.32565469612 -0.143107697971 -1165.33582604504 -0.010171348922 -1165.33675028348 -0.000924238439 -1165.33702489806 -0.000274614584 -1165.33707738481 -0.000052486741 -1165.33708193042 -0.000004545614 -1165.33748508145 -0.000403151026 -1165.33749416653 -0.000009085088 -1165.33749119845 0.000002968080 -1165.33749458604 -0.000003387590 -1165.33749470215 -0.000000116107 -1165.33749470675 -0.000000004603 -1165.33749470691 -0.000000000157 -1165.33749470697 -0.000000000061 -1165.33749470700 -0.000000000026 -1165.33749471 19 1.159485015916e+03 -7.199805746134e+03 2.631527696580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 402653184 MDV= 402447463 LenX= 402447463 LenY= 402347166 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= 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= 402652364 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= 640000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 6.95D+02 1.32D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 2.69D+02 3.16D+00. 150 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.07D+00 7.21D-02. 150 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 3.45D-04 9.97D-04. 104 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 7.89D-08 2.84D-05. 7 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 9.87D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 3.08D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 713 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.222 9.774 262.278 47.203 -5.646 160.441 577.291 10.141 627.151 111.530 -13.220 273.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9267.400S 2017-11-16T19:02:06.000+01:00 -18.73981 -18.72861 -14.06393 -14.02586 -14.00362 -9.99946 -9.97998 -9.95127 -9.94813 -9.94412 -9.93027 -9.92704 -9.92666 -9.92556 -9.92221 -9.91809 -9.91776 -9.91473 -9.91390 -9.91193 -9.91143 -9.91039 -9.90769 -9.90746 -9.90114 -9.89986 -9.89724 -0.94197 -0.93301 -0.91434 -0.85821 -0.84070 -0.78614 -0.76982 -0.73305 -0.72510 -0.69334 -0.69196 -0.68445 -0.67565 -0.66746 -0.64686 -0.59703 -0.58189 -0.57698 -0.57100 -0.56215 -0.55351 -0.53923 -0.53333 -0.50913 -0.49615 -0.48505 -0.47121 -0.45550 -0.44390 -0.43763 -0.42910 -0.42521 -0.42364 -0.41697 -0.40917 -0.40409 -0.39530 -0.39139 -0.39084 -0.38486 -0.38261 -0.37659 -0.37258 -0.37048 -0.35878 -0.35169 -0.34843 -0.34755 -0.33537 -0.32758 -0.32268 -0.31738 -0.31540 -0.31481 -0.30836 -0.30738 -0.30353 -0.30136 -0.29015 -0.28713 -0.25026 -0.23746 -0.23300 -0.21675 -0.21162 -0.20090 -0.19673 -0.19207 -0.17977 -0.08018 -0.07333 -0.04731 -0.04296 -0.01751 0.01018 0.03620 0.03880 0.04494 0.07807 0.07971 0.09168 0.09765 0.09864 0.10117 0.10725 0.10838 0.11482 0.11945 0.12152 0.12427 0.12684 0.13188 0.13465 0.14014 0.14338 0.15152 0.15609 0.15875 0.16046 0.16320 0.16415 0.16795 0.17166 0.17599 0.17883 0.18690 0.19126 0.19289 0.20029 0.20613 0.20699 0.21098 0.21309 0.21756 0.22226 0.23048 0.23383 0.23907 0.25607 0.25659 0.26081 0.26275 0.26552 0.27139 0.27342 0.27752 0.28056 0.28889 0.29203 0.30368 0.30976 0.31758 0.32038 0.32420 0.32833 0.33025 0.33423 0.34055 0.34669 0.34724 0.34963 0.35339 0.35550 0.36195 0.36313 0.36586 0.36871 0.37224 0.37626 0.37692 0.38349 0.38994 0.39054 0.39614 0.39919 0.40152 0.40335 0.40685 0.41334 0.41614 0.41927 0.42365 0.42575 0.43477 0.44692 0.45436 0.46021 0.46390 0.47384 0.47723 0.48091 0.48775 0.49122 0.50363 0.51034 0.52294 0.52712 0.53197 0.53280 0.54550 0.54882 0.57968 0.58242 0.58984 0.59775 0.60629 0.60872 0.61092 0.61729 0.62613 0.63052 0.64717 0.65827 0.66683 0.67297 0.69287 0.70247 0.71664 0.73142 0.75544 0.76649 0.78269 0.78906 0.80046 0.81216 0.82606 0.82904 0.83502 0.84768 0.87174 0.88022 0.88300 0.89621 0.90200 0.91497 0.92105 0.93335 0.94483 0.95649 0.96016 0.96113 0.97238 0.98195 0.99438 1.00749 1.01165 1.02355 1.03806 1.05158 1.05490 1.06458 1.07627 1.08346 1.10034 1.10557 1.12623 1.13129 1.13984 1.14569 1.14993 1.16952 1.18036 1.19434 1.21184 1.22225 1.23562 1.24709 1.25631 1.28346 1.30254 1.31810 1.32556 1.33855 1.36676 1.45158 1.45412 1.47437 1.48412 1.51004 1.59874 1.71383 1.72753 22.28281 22.31071 22.48230 22.49647 22.50655 22.54591 22.56083 22.57871 22.58190 22.58576 22.59141 22.60087 22.63157 22.65842 22.66027 22.66515 22.67108 22.67860 22.68276 22.74577 22.76733 22.79439 31.48578 31.51260 31.54304 41.56831 41.57754 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 O O N N N 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 -0.239823 -0.288468 -0.099437 -0.418483 -0.410133 -0.053149 -0.474570 -0.429416 -0.384636 -0.377687 -0.433181 0.067780 0.168029 0.197595 0.143177 -0.332292 0.259851 0.209536 -0.393423 -0.354538 -0.351138 -0.353618 -0.244522 -0.213641 -0.224091 -0.238993 -0.227230 0.271265 0.214463 0.217741 0.246302 0.200523 0.172047 0.247377 0.218073 0.193079 0.227549 0.223354 0.302704 0.301154 0.311730 0.288187 0.231140 0.275521 0.211041 0.224775 0.224252 0.232026 0.229704 0.232491 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 O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.239823 -0.288468 -0.099437 -0.115779 -0.098403 0.218115 -0.042366 0.017409 0.034788 0.033466 0.017722 0.067780 0.168029 0.197595 0.143177 -0.031138 0.259851 0.209536 -0.105236 -0.123398 -0.075617 -0.142577 -0.019747 0.010611 0.007935 -0.009289 0.005261 0.00000 -3.79153991e-01 -7.08436258e-01 -3.29088471e-01 3.76221588e+02 9.77438415e+00 2.62278250e+02 4.72033832e+01 -5.64646226e+00 1.60440998e+02 -0.0004 0.0005 0.0010 2.8836 5.3336 13.5835 16.7100 18.5901 22.2014 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 16.5267 18.3878 22.1998 32.5128 40.7129 53.5630 82.4880 93.5934 115.2660 119.2810 134.6281 176.7730 198.0529 220.3247 227.7269 250.2734 263.7138 286.4627 297.8498 347.8192 356.5337 383.7745 398.1165 402.4076 416.5341 426.5993 429.8229 466.9709 479.6317 500.5121 508.7233 522.7375 548.0780 572.1332 576.9069 594.9589 614.8558 625.4914 655.9264 657.9768 674.2788 687.2096 694.5116 705.3839 758.3601 762.7154 767.1566 780.0704 792.3072 804.5138 814.9011 854.4118 855.2053 866.9707 870.9038 879.0459 899.9010 933.8330 948.6215 956.8334 961.2495 984.8036 989.7310 991.0823 992.2257 998.0161 1006.7795 1010.6907 1013.4052 1026.1327 1054.1231 1081.5867 1086.1249 1087.5288 1105.7922 1120.2749 1122.5893 1135.8876 1144.2733 1157.9772 1168.5837 1173.1074 1183.3798 1189.0044 1190.8101 1234.6473 1241.3416 1251.6091 1257.1523 1268.9425 1289.5559 1294.1239 1308.6505 1315.9098 1320.3547 1335.1744 1349.0252 1355.1981 1359.6172 1366.7690 1384.8423 1389.4276 1393.2692 1423.1686 1431.8082 1449.3009 1450.3768 1453.9529 1459.0559 1461.7625 1475.7975 1482.7793 1484.4714 1493.8881 1516.3259 1562.2011 1566.5853 1590.5277 1603.1817 1611.3996 1631.8066 2808.4394 2855.0298 2895.7164 2997.7643 2998.6454 3001.4362 3025.5597 3031.6067 3037.5925 3061.8143 3072.8277 3116.7958 3127.5279 3131.1927 3139.7864 3144.4446 3157.9147 3159.2557 3169.1372 3183.3234 3229.1325 3553.6584 3598.0300 6.0247 5.3857 4.2946 4.9618 5.3442 6.5834 3.6711 5.9663 4.7520 5.3730 5.0844 4.3719 3.3888 5.3520 4.4775 2.7962 3.2729 4.9061 2.8336 4.3392 3.0334 2.3152 4.4303 2.8238 2.8196 2.9384 3.4386 4.6103 3.3984 2.8780 4.7482 1.3649 4.0764 3.1040 2.4760 2.0742 6.3684 3.2315 3.8991 6.0640 3.0093 3.6698 3.0032 1.6687 1.3288 4.5928 4.6174 3.5383 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