Gaussian 09 GINC-KIMIK2064 CBGUSER 000203190 EM64L-G09RevD.01 6-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 334.2209999999998 0 1 AuxInfo=1/0/N:15,16,18,19,9,10,13,14,25,26,8,11,23,12,20,21,24,17,22,7,5,6,3,2,4,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:57OO1OO1NNNCCCCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;s6;s6;s6;s9;s10;s2s7s12;s13;s14;s7;;s1s4s21;s20;s3s21s23;s20;s21s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s7;s23;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9595.inp" -scrdir="/scratch/" chk=000203190.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 000203190 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R57 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 21 21 21 23 23 25 25 26 11 22 17 24 57 22 8 9 10 12 13 14 17 20 53 11 27 28 15 29 30 16 31 32 33 34 17 35 36 18 37 38 19 39 40 41 42 43 44 45 46 47 48 49 50 51 52 23 25 22 24 26 24 54 26 55 56 1.4653 1.3669 1.2145 1.3494 1.0365 1.2299 1.495 1.4914 1.5007 1.4917 1.5031 1.5018 1.4142 1.4169 1.0351 1.5346 1.1113 1.1126 1.5309 1.1137 1.1133 1.5292 1.1137 1.1117 1.1025 1.1049 1.5325 1.1149 1.1156 1.5282 1.1117 1.1136 1.5265 1.1122 1.115 1.0961 1.0952 1.0954 1.095 1.0954 1.0984 1.0984 1.0965 1.0959 1.0984 1.097 1.0964 1.4043 1.4191 1.4522 1.4204 1.4135 1.4039 1.087 1.3811 1.0956 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 11 24 8 8 9 12 12 13 17 17 20 5 5 5 11 11 27 5 5 5 15 15 29 5 5 5 16 16 31 1 1 1 8 8 33 6 6 6 17 17 35 6 6 6 18 18 37 6 6 6 19 19 39 9 9 9 41 41 42 10 10 10 44 44 45 2 2 7 13 13 13 47 47 48 14 14 14 50 50 51 7 7 23 22 22 24 1 1 4 20 20 24 3 3 21 20 20 26 21 21 25 1 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 22 57 9 10 10 13 14 14 20 53 53 11 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 8 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 7 12 12 47 48 49 48 49 49 50 51 52 51 52 52 23 25 25 24 26 26 4 21 21 24 54 54 21 23 23 26 55 55 25 56 56 117.7212 112.8485 112.2871 111.2658 113.1949 111.1035 111.8434 111.5424 126.6777 116.5243 116.5438 106.4851 111.0809 113.9441 109.2873 109.9561 106.0633 116.2715 107.1409 107.2485 109.7315 109.908 106.0203 110.0064 108.2622 112.6846 109.1943 110.1299 106.4362 108.8098 109.1754 101.2335 113.0306 113.0054 110.8661 110.6285 111.6037 113.84 107.2067 107.5526 105.647 109.7906 112.6457 108.44 110.1946 108.995 106.6562 111.142 112.482 107.1221 110.0537 109.15 106.7026 111.6898 112.0333 110.9662 107.2962 107.2898 107.3141 110.8893 112.0172 111.003 107.8076 107.8032 107.1253 123.1094 121.1649 115.6637 111.2917 112.2006 110.8968 106.8915 107.6796 107.6545 111.5642 112.5995 110.7866 107.1921 107.2864 107.1381 117.0656 122.3612 120.5686 119.2663 122.6422 118.0915 121.266 113.4792 125.2548 118.7367 122.6373 118.6259 122.8639 115.6446 121.4915 119.8061 119.7497 120.4441 121.3051 118.2914 120.4035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 11 11 57 57 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 20 20 53 53 17 17 53 53 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 35 35 36 36 6 6 6 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 7 7 25 25 7 7 23 23 24 24 26 26 22 22 26 26 22 22 24 24 20 20 54 54 20 20 55 55 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 11 11 11 22 22 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 24 24 24 24 26 26 26 26 8 33 34 4 21 21 23 11 27 28 11 27 28 15 29 30 15 29 30 16 31 32 16 31 32 17 35 36 17 35 36 18 37 38 18 37 38 19 39 40 19 39 40 2 12 2 12 23 25 23 25 1 33 34 1 33 34 1 33 34 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 2 7 2 7 2 7 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 24 54 24 54 26 55 26 55 1 4 1 4 3 23 3 23 25 56 25 56 3 21 3 21 21 56 21 56 -78.175 45.6063 162.5775 0.5665 -179.4197 -0.3545 179.7434 141.5712 22.6734 -97.0391 -90.3838 150.7184 31.0059 62.7068 -174.1835 -60.7201 -64.3118 58.7979 172.2613 160.353 41.105 -76.3382 -72.0925 168.6594 51.2162 -141.8502 -22.5727 96.9083 92.7882 -147.9343 -28.4533 160.4823 -76.3119 41.4947 -73.9879 49.2179 167.0245 -64.7843 59.128 176.0617 170.0966 -65.9911 50.9426 -0.0024 177.161 173.9724 -8.8642 176.5135 -4.257 2.5397 -178.2308 -172.5464 65.9977 -60.9416 -52.4821 -173.9381 59.1226 63.5544 -57.9015 175.1592 59.8054 -60.6017 179.4711 -61.9449 177.6479 57.7208 -178.1586 61.4342 -58.4929 -168.6032 70.9048 -48.7967 -49.9262 -170.4181 69.8804 66.6058 -53.8862 -173.5877 -148.4618 34.3149 89.6396 -87.5837 -23.5695 159.2072 -51.2073 68.5192 -171.0541 -175.8431 -56.1166 64.3101 67.4385 -172.835 -52.4083 -50.4677 70.1135 -169.9251 -175.7505 -55.1692 64.7921 67.465 -171.9537 -51.9924 178.9789 -0.8959 -0.2652 179.86 -178.9564 1.1748 0.2467 -179.6221 179.6083 -0.3771 -0.3358 179.6788 0.0865 179.9829 -179.9669 -0.0704 179.9932 -0.0358 0.0485 -179.9805 -179.9176 0.1789 -0.0377 -179.9413 -0.136 179.8936 179.7319 -0.2385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 342 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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 16726 LenP2D= 50232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.59D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00214 0.00303 0.00351 0.00360 0.00375 0.00388 0.00435 0.00475 0.00529 0.00598 0.00862 0.01084 0.01407 0.01443 0.01518 0.01552 0.01696 0.01757 0.01892 0.01955 0.02005 0.02031 0.02084 0.02112 0.02144 0.02176 0.02485 0.03330 0.03704 0.03771 0.03948 0.04182 0.04430 0.04575 0.04800 0.05089 0.05275 0.05348 0.05399 0.05407 0.05428 0.05449 0.05468 0.05506 0.05539 0.05592 0.05612 0.05641 0.05661 0.05666 0.06364 0.06984 0.08054 0.08681 0.09379 0.09432 0.09463 0.09856 0.10049 0.11617 0.12279 0.12836 0.12906 0.12935 0.13204 0.13515 0.14202 0.14504 0.15638 0.15846 0.15913 0.15950 0.15986 0.15999 0.16003 0.16007 0.16008 0.16011 0.16027 0.16039 0.16055 0.16065 0.16109 0.18650 0.19032 0.19375 0.19855 0.20853 0.21154 0.21961 0.22082 0.22282 0.22427 0.22725 0.23202 0.23531 0.23899 0.24293 0.24616 0.24828 0.25009 0.26107 0.26616 0.27357 0.28419 0.28923 0.29035 0.29448 0.29766 0.30084 0.30194 0.30926 0.31814 0.32018 0.32147 0.32195 0.32217 0.32234 0.32266 0.32297 0.32368 0.32404 0.32426 0.32501 0.32669 0.32843 0.33020 0.33153 0.33250 0.33431 0.33769 0.33840 0.33867 0.33920 0.34052 0.34090 0.34124 0.34150 0.34182 0.34195 0.34200 0.34235 0.34251 0.34390 0.34781 0.35146 0.36420 0.37091 0.38357 0.39483 0.41049 0.41826 0.42239 0.43177 0.43788 0.44352 0.44916 0.48171 0.51582 0.53587 0.56429 0.77341 0.82251 0.94887 RFO step: Lambda=-1.14117986D-07. 1 2 3 0.00174524 0.00000209 0.00000000 0.00000063 0.00000019 0.00000019 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 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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2.82328 2.62051 2.66378 1.96957 2.91527 2.08833 2.10467 2.93604 2.08934 2.09181 2.90937 2.08999 2.11385 2.08381 2.07846 2.92550 2.09893 2.08902 2.90864 2.10958 2.09039 2.90909 2.10969 2.08635 2.08838 2.08965 2.09010 2.08912 2.08833 2.08706 2.08750 2.08717 2.08848 2.08654 2.08839 2.08895 2.67519 2.70476 2.76552 2.72191 2.68962 2.66399 2.06898 2.64374 2.06169 2.06706 2.03627 1.87622 2.00288 1.97046 2.02214 1.94446 1.98233 1.98018 2.26514 1.91702 2.10092 1.90294 1.91398 1.96887 1.90364 1.90319 1.87019 2.02752 1.88788 1.87452 1.90828 1.90553 1.85210 1.97723 1.87146 1.95101 1.89969 1.91119 1.84764 1.92804 1.90181 1.82396 1.93579 1.94212 1.92881 1.96553 1.97767 1.91883 1.87378 1.86089 1.86049 1.97905 1.93052 1.86918 1.92214 1.89651 1.86163 1.97033 1.93374 1.87631 1.92135 1.89701 1.86092 1.94996 1.94158 1.92289 1.88503 1.87992 1.88194 1.92075 1.95792 1.92490 1.87508 1.89512 1.88827 2.21372 2.12375 1.94530 1.93090 1.96289 1.91827 1.88660 1.88765 1.87510 1.92910 1.95921 1.92205 1.88430 1.89238 1.87463 2.04921 2.13320 2.10077 2.06720 2.14526 2.07070 2.12630 2.00677 2.15010 2.10112 2.11888 2.06318 2.13056 2.06106 2.09156 2.07608 2.08258 2.12452 2.12613 2.06163 2.09542 -1.51397 0.61677 2.67871 -0.05140 3.09689 0.00215 -3.13855 2.38958 0.30638 -1.77655 -1.52447 2.67552 0.59259 1.19970 -2.93089 -0.93869 -1.14607 1.00653 2.99872 2.81010 0.71384 -1.30375 -1.11290 3.07403 1.05643 -1.54236 0.58878 2.66848 2.47862 -1.67343 0.40628 2.75407 -1.35994 0.66222 -1.26578 0.90339 2.92555 -1.27738 0.88672 2.91382 2.76175 -1.35733 0.66976 0.00239 -3.10815 -3.12352 0.04913 -3.12912 0.01438 -0.00462 3.13888 3.04530 0.93466 -1.22012 -1.14828 3.02427 0.86949 0.88869 -1.22194 2.90647 1.08478 -1.02339 -3.10945 -1.05717 3.11785 1.03178 -3.07639 1.09863 -0.98744 -3.03861 1.15798 -0.94815 -0.95851 -3.04511 1.13195 1.05374 -1.03285 -3.13898 2.89742 -0.27338 0.70864 -2.46217 -1.27986 1.83253 -1.00783 1.10377 -3.09124 3.10165 -1.06995 1.01823 1.06838 -3.10321 -1.01503 -1.03694 1.06793 -3.12750 3.07535 -1.10296 0.98479 1.04309 -3.13522 -1.04747 -3.13830 -0.00058 0.00142 3.13915 3.13825 -0.00250 -0.00138 3.14105 3.13541 0.00062 -0.01273 3.13567 -0.00540 3.13528 -3.14073 -0.00005 -3.13496 0.00603 0.00007 3.14107 3.14002 -0.00070 0.00218 -3.13854 0.00064 -3.14035 3.14137 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.007665 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.490969e-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 R57 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 21 21 21 23 23 25 25 26 11 22 17 24 57 22 8 9 10 12 13 14 17 20 53 11 27 28 15 29 30 16 31 32 33 34 17 35 36 18 37 38 19 39 40 41 42 43 44 45 46 47 48 49 50 51 52 23 25 22 24 26 24 54 26 55 56 1.4966 1.3827 1.2659 1.3804 1.024 1.2849 1.4794 1.4835 1.4865 1.4865 1.4981 1.494 1.3867 1.4096 1.0422 1.5426 1.1051 1.1138 1.5537 1.1056 1.1069 1.5396 1.106 1.1186 1.1027 1.0999 1.5481 1.1108 1.1054 1.5391 1.1163 1.1062 1.5394 1.1164 1.1041 1.1051 1.1058 1.106 1.1055 1.1051 1.1044 1.1047 1.1045 1.1052 1.1041 1.1051 1.1054 1.4157 1.4313 1.4635 1.4404 1.4233 1.4097 1.0949 1.399 1.091 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 11 24 8 8 9 12 12 13 17 17 20 5 5 5 11 11 27 5 5 5 15 15 29 5 5 5 16 16 31 1 1 1 8 8 33 6 6 6 17 17 35 6 6 6 18 18 37 6 6 6 19 19 39 9 9 9 41 41 42 10 10 10 44 44 45 2 2 7 13 13 13 47 47 48 14 14 14 50 50 51 7 7 23 22 22 24 1 1 4 20 20 24 3 3 21 20 20 26 21 21 25 1 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 22 57 9 10 10 13 14 14 20 53 53 11 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 8 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 7 12 12 47 48 49 48 49 49 50 51 52 51 52 52 23 25 25 24 26 26 4 21 21 24 54 54 21 23 23 26 55 55 25 56 56 116.6686 107.5078 114.7612 112.9135 115.8664 111.4127 113.5652 113.4511 129.783 109.8524 120.3587 109.03 109.6652 112.8118 109.0771 109.0337 107.1531 116.1723 108.1697 107.4049 109.334 109.1746 106.1148 113.2887 107.2246 111.7859 108.8454 109.5018 105.8609 110.4634 108.9689 104.5053 110.9072 111.2855 110.5099 112.6259 113.3157 109.9355 107.3491 106.6288 106.593 113.3859 110.6122 107.0998 110.1391 108.6543 106.6627 112.8966 110.7966 107.5111 110.0838 108.6861 106.6145 111.725 111.2493 110.1721 108.0027 107.7087 107.8273 110.0545 112.1759 110.2881 107.434 108.5856 108.1881 126.8235 121.6877 111.4648 110.6301 112.4749 109.9007 108.0927 108.1593 107.4334 110.531 112.2597 110.1221 107.9613 108.4236 107.4078 117.4131 122.2236 120.3632 118.4413 122.9141 118.6435 121.8259 114.9842 123.1888 120.3869 121.4028 118.2099 122.0734 118.0905 119.8361 118.9536 119.3242 121.7223 121.8167 118.1223 120.061 -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 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 22 22 22 11 11 57 57 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 20 20 53 53 17 17 53 53 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 35 35 36 36 6 6 6 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 7 7 25 25 7 7 23 23 24 24 26 26 22 22 26 26 22 22 24 24 20 20 54 54 20 20 55 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 11 11 11 22 22 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 24 24 24 24 26 26 26 8 33 34 4 21 21 23 11 27 28 11 27 28 15 29 30 15 29 30 16 31 32 16 31 32 17 35 36 17 35 36 18 37 38 18 37 38 19 39 40 19 39 40 2 12 2 12 23 25 23 25 1 33 34 1 33 34 1 33 34 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 2 7 2 7 2 7 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 24 54 24 54 26 55 26 55 1 4 1 4 3 23 3 23 25 56 25 56 3 21 3 21 21 56 21 -86.729 35.3457 153.4847 -2.9651 177.4077 0.1121 -179.8236 136.9778 17.6103 -101.7354 -87.2503 153.3822 34.0365 68.7503 -167.9133 -53.7695 -65.6874 57.649 171.7928 160.9447 40.8371 -74.7611 -63.7969 176.0955 60.4973 -88.2803 33.8209 152.9715 142.1208 -95.778 23.3726 157.7246 -77.9826 37.8807 -72.6165 51.6763 167.5396 -73.2538 50.7433 166.8823 158.1835 -77.8194 38.3197 0.1246 -178.1018 -178.9806 2.793 -179.3051 0.8398 -0.2805 179.8644 174.4772 53.5498 -69.9098 -65.7906 173.282 49.8224 50.9159 -70.0115 166.5289 62.1353 -58.6556 -178.1808 -60.5932 178.6159 59.0907 -176.2792 62.9299 -56.5953 -174.1116 66.3362 -54.3307 -54.9314 -174.4836 64.8495 60.361 -59.1913 -179.8581 165.9398 -15.7286 40.5284 -141.14 -73.3968 104.9347 -57.7892 63.1988 -177.1594 177.6616 -61.3505 58.2913 61.1648 -177.8472 -58.2054 -59.4267 61.1767 -179.2037 176.1853 -63.2113 56.4083 59.7591 -179.6375 -60.0179 -179.7701 -0.0089 0.0878 179.849 179.7625 -0.1868 -0.0884 179.9623 179.6863 0.0648 -0.699 179.6795 -0.3197 179.615 -179.9512 -0.0165 -179.599 0.3566 0.015 179.9706 179.9026 -0.0346 0.1339 -179.8034 0.0369 -179.9178 179.985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 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-0.08774 0.08176 -0.02816 -0.03293 0.08924 -0.10079 -0.08715 0.03531 0.09313 0.09384 -0.00371 -0.05504 -0.03104 -0.02130 0.17908 0.12274 0.20417 0.04770 0.09996 -0.09528 -0.06983 -0.04967 -0.17939 -0.11489 -0.56282 -0.06318 -0.11207 0.08165 -0.26273 0.10191 -0.37846 0.29910 -0.42389 0.29469 -0.35376 -0.34416 -0.13130 -0.13911 0.12800 0.00272 -0.18007 -0.03890 -0.04683 -0.05612 0.06959 -0.19060 -0.28073 0.00896 -0.07820 -0.09400 -0.04702 -0.05901 0.12932 -0.16384 0.09326 -0.20444 0.00467 -0.11259 -0.01354 -0.06092 -0.03815 0.05221 -0.00048 -0.02975 0.02717 -0.03504 0.01627 -0.00179 -0.01153 0.01245 0.45254 -0.47979 -0.04994 -0.00390 0.00334 0.00094 -0.00140 -0.00042 0.00082 0.00045 -0.00030 0.00631 -0.00393 0.00017 -0.00023 0.00025 -0.00005 -0.00031 -0.00051 -0.00416 -0.00239 0.00127 0.00001 0.00387 -0.00080 0.00679 -0.03292 -0.00355 0.00011 0.00010 0.00033 -0.00035 -0.00004 -0.00009 0.00002 -0.00002 -0.00048 0.00013 -0.00032 0.00018 0.00081 0.00010 0.00001 -0.00001 0.00008 -0.00006 0.00007 -0.00005 -0.00056 0.00093 0.00004 0.00020 -0.00002 0.00001 0.00000 -0.00516 0.00147 -0.00564 0.00455 0.00170 -0.00176 -0.00025 0.00140 0.00514 0.00104 -0.00173 -0.00497 -0.01702 0.01553 -0.00059 -0.00795 -0.02282 -0.02916 -0.00771 -0.00484 0.03797 -0.05218 -0.07594 0.01339 -0.00313 -0.00726 0.00166 0.05934 -0.01043 0.00421 -0.04447 0.04697 -0.00442 0.05338 -0.01608 0.00276 -0.01983 -0.00915 0.01548 -0.00474 -0.00845 -0.00489 0.02241 0.01156 0.01293 -0.01321 0.00805 -0.01729 -0.02033 0.00252 -0.00924 0.02209 -0.03327 -0.00867 -0.00103 -0.00799 0.02419 -0.00528 -0.00449 -0.01813 -0.03574 0.02097 -0.03922 -0.01152 0.00285 -0.00098 -0.00349 0.03641 0.00228 -0.00185 -0.00057 0.00128 -0.00676 0.00386 -0.00187 -0.00289 -0.01401 0.01641 -0.05582 -0.32311 -0.02500 -0.70304 -0.00678 0.07103 0.01049 -0.37955 -0.28946 -0.12585 -0.21458 -0.48625 -0.14659 0.07047 0.27953 -0.27978 -0.09032 0.01956 -0.05158 -0.01447 -0.17360 -0.02008 0.07978 -0.25344 0.08018 0.08939 -0.02642 -0.24048 0.00784 -0.06204 0.04679 0.28750 -0.02255 0.07708 -0.48371 0.11952 -0.26431 0.21060 -0.40287 -0.16552 -0.45393 0.09748 -0.24936 -0.09232 0.19354 -0.16200 -0.41789 -0.00970 -0.40602 -0.24052 -0.07673 -0.00550 -0.41093 -0.08576 -0.26383 0.37959 -0.13887 0.18186 -0.04364 0.10224 -0.01056 0.03804 -0.26559 0.22913 -0.29341 0.28437 -0.11375 -0.08604 -0.01991 -0.01663 -0.01357 -0.00381 -0.11723 -0.03830 0.04151 0.08355 -0.17826 -0.01483 -0.17238 0.03238 0.09568 -0.02254 0.06267 0.01041 -0.08088 0.00733 0.18594 -0.28270 -0.17469 0.28459 -0.12891 0.13148 -0.33000 0.30854 0.18019 0.08877 0.25545 0.13809 -0.04932 -0.19903 -0.04816 0.02338 -0.05058 0.10610 -0.29893 0.00408 -0.40852 -0.00998 -0.12462 0.03322 0.21693 -0.38486 -0.00398 -0.19644 0.10952 0.42632 0.35067 -0.05713 -0.10437 0.24783 -0.27726 0.17256 0.09021 -0.12341 0.25432 0.21310 0.35152 -0.51935 -0.24269 -0.00184 0.08679 -0.28056 -0.40324 0.16598 0.04650 -0.86636 -0.61740 -0.03676 0.22499 -0.73811 0.08358 0.31128 1.17620 1.26270 -0.07236 0.03101 0.09461 0.83184 -0.31880 0.05094 -1.55089 1.02607 -0.67152 0.26668 0.30519 -0.46031 -0.34158 0.17537 0.03123 -0.58580 0.25471 0.39115 0.39415 -0.36127 0.33195 0.12622 -0.11361 0.17884 0.08607 -0.21910 -0.11224 0.24694 -0.50279 -0.49177 -0.23180 0.27738 -0.16545 -0.58816 -0.09285 -0.35932 0.38396 0.03387 0.22002 -0.31637 -0.07125 -0.19141 -0.06203 0.23306 0.23198 -0.22203 0.34264 0.12173 -0.00306 -0.00630 -0.01657 0.00481 0.01987 -0.02409 0.00026 -0.00113 -0.02307 0.03061 -0.00231 0.01949 -0.00279 -0.00265 0.00783 -0.00244 0.01898 0.00712 -0.03241 -0.00010 0.00629 0.00093 0.00415 -0.00493 -0.01166 0.00240 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 2.7355 -1.0284 1.1641 3.1457 -108.4891 -153.3116 -168.6238 9.3924 6.3625 -1.0762 34.9857 -9.8367 -25.1490 9.3924 6.3625 -1.0762 193.9651 62.3159 -0.4893 -4.9954 2.3099 44.1595 -24.9641 21.3900 -8.1755 -4.1820 -21734.9241 -1632.1593 -1568.2541 -651.9764 51.8828 -1000.3709 -98.0224 262.5179 -115.0934 -4018.3062 -4331.0852 -523.7073 -21.3693 77.4575 -339.2648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2209999999998 AuxInfo=1/0/N:15,16,18,19,9,10,13,14,25,26,8,11,23,12,20,21,24,17,22,7,5,6,3,2,4,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:57OO1OO1NNNCCCCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;s6;s6;s6;s9;s10;s2s7s12;s13;s14;s7;;s1s4s21;s20;s3s21s23;s20;s21s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s7;s23;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5030672 0.0542030 0.0525967 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= 294 294 294 294 294 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 16654 LenP2D= 50014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.96D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 291 292 293 293 294 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1205.63274876920 -1205.66253950918 -0.029790739974 -1206.02595205894 -0.363412549759 -1206.01257801745 0.013374041489 -1206.18668658824 -0.174108570788 -1206.20769010249 -0.021003514256 -1206.20870738921 -0.001017286719 -1206.20901461062 -0.000307221405 -1206.20905027927 -0.000035668651 -1206.20917052011 -0.000120240843 -1206.20917516542 -0.000004645309 -1206.20917224781 0.000002917611 -1206.20917790163 -0.000005653822 -1206.20917807186 -0.000000170228 -1206.20917807742 -0.000000005563 -1206.20917807764 -0.000000000222 -1206.20917807770 -0.000000000062 -1206.20917808 17 1.201103254698e+03 -7.380472426286e+03 2.689837005291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 402653184 MDV= 402440251 LenX= 402440251 LenY= 402336126 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. 1.07621446e+00 -4.04596363e-01 4.58010205e-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 54 55 56 57 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011547107 0.001165424 -0.015100539 -0.026299803 -0.016417421 -0.067609381 -0.027807106 0.005407371 0.033950815 -0.027098792 0.011968567 0.064837958 0.007504144 -0.007669851 0.011904151 0.016366687 0.010892522 -0.008824278 0.007324182 -0.000692628 0.000004928 -0.007263477 0.002176247 -0.004575913 -0.007397247 0.006408151 -0.011489498 0.002410215 0.006268110 -0.008194378 0.001400141 -0.002326684 -0.007354811 -0.000897024 -0.002515142 0.005300120 -0.007621635 0.001792819 0.004042149 -0.004556709 0.003712602 0.012572556 0.000161778 -0.003026493 0.003770710 -0.002712504 0.002378928 0.000946371 0.015453553 0.017317474 0.058813450 0.002673769 0.001624767 0.004354800 -0.003219127 -0.004880969 -0.000685001 0.014523879 0.001476285 0.000576775 0.002006006 -0.000627830 -0.004492417 0.025777960 -0.007055079 -0.043930645 -0.002544049 -0.001079683 -0.005715799 0.005385585 -0.000963550 -0.004065085 0.008672710 -0.002630947 -0.017474542 -0.011891987 -0.001136915 -0.003583441 -0.003673983 0.003791752 -0.001322645 -0.002323945 0.001183924 -0.000245407 0.004623047 -0.001541593 -0.000238648 -0.001321459 0.000939187 0.003503861 -0.001473935 -0.004483657 -0.002904352 0.001115562 -0.001175954 0.001780713 -0.003024324 -0.000769865 0.001286308 -0.007317084 -0.002710569 0.005051262 -0.000570057 -0.004132517 0.004848456 -0.002708601 0.000003293 0.002263821 0.001996582 -0.001677427 -0.002103517 -0.000602925 -0.005083625 0.000797993 0.002157379 0.002581358 -0.003183274 -0.002693066 0.001043547 -0.006044102 -0.002910836 0.000612418 0.005045329 0.007004531 -0.000459739 0.000140929 -0.002989807 -0.005337136 -0.003038003 -0.003241573 0.002598388 0.006129510 -0.003955178 -0.004997406 0.000194128 0.002498964 0.002421436 -0.003014300 -0.004485855 0.001564341 -0.000580262 0.003135691 -0.003981508 0.001463280 0.004914755 0.003772798 0.002289645 -0.001582992 0.001747564 0.003422449 -0.000612886 0.000467236 -0.004950031 0.002828069 -0.005551749 0.000518505 0.002949379 -0.002955020 -0.009199334 0.002587879 0.000890536 0.003782546 -0.001182237 0.000849771 0.004900713 0.001176003 0.000314071 0.001199384 0.017784650 -0.001489932 -0.009774013 0.067609381 0.011712917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1206.23322507775 -1206.23324859092 -0.000023513171 -1206.23322485173 0.000023739195 -1206.23322925382 -0.000004402099 -1206.23322927557 -0.000000021743 -1206.23323113900 -0.000001863432 -1206.23323154573 -0.000000406728 -1206.23323155198 -0.000000006251 -1206.23323155207 -0.000000000095 -1206.23323155212 -0.000000000050 -1206.23323155 10 1.200302220986e+03 -7.346742032326e+03 2.673255548080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 402653184 MDV= 402440251 LenX= 402440251 LenY= 402336126 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808701 -18.774169 -18.766669 -18.741557 -14.036750 -14.017670 -13.986550 -10.033933 -10.006438 -9.976638 -9.964212 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0.100469 0.102284 0.104638 0.110425 0.116901 0.118653 0.122300 0.126033 0.127617 0.131241 0.134176 0.137938 0.143495 0.147931 0.149193 0.155087 0.156517 0.158544 0.164399 0.164925 0.169492 0.172520 0.172901 0.174489 0.175901 0.178367 0.184790 0.186363 0.188502 0.191044 0.197040 0.199949 0.202541 0.205515 0.215762 0.217346 0.222725 0.226410 0.231320 0.232789 0.238981 0.245457 0.247109 0.249436 0.261079 0.265195 0.266917 0.271463 0.279435 0.283751 0.284721 0.290475 0.291406 0.296624 0.298875 0.304812 0.307909 0.310719 0.315867 0.317365 0.326915 0.332336 0.337045 0.344121 0.348138 0.350937 0.358253 0.362580 0.367882 0.370113 0.377941 0.381654 0.384754 0.388534 0.392194 0.396292 0.402878 0.403703 0.412415 0.418940 0.420936 0.427180 0.430390 0.433288 0.436576 0.447827 0.449621 0.458444 0.465153 0.470363 0.470928 0.479315 0.485596 0.502083 0.507721 0.517048 0.520004 0.521598 0.546447 0.557851 0.563536 0.584005 0.614942 0.633390 0.637224 0.654337 0.675936 0.683775 0.695903 0.712188 0.728353 0.734609 0.737932 0.752160 0.755499 0.775028 0.779111 0.795966 0.808017 0.822749 0.837149 0.853076 0.869154 0.876090 0.879579 0.885725 0.892532 0.910503 0.913558 0.921035 0.929824 0.938969 0.947516 0.955089 0.957002 0.968593 0.972706 0.981968 0.985087 0.997943 0.998730 1.000321 1.016882 1.037157 1.047138 1.051324 1.059964 1.066496 1.071951 1.077099 1.086313 1.093877 1.094498 1.095041 1.101957 1.107773 1.114231 1.120383 1.138223 1.144671 1.153203 1.159246 1.171917 1.185420 1.195089 1.226140 1.235749 1.253055 1.273755 1.318818 1.327974 1.346472 1.353876 1.371520 1.387980 1.404882 1.420003 1.477107 1.493957 1.517374 1.691023 1.709021 1.766747 1.780615 22.272328 22.426710 22.482057 22.492808 22.503246 22.529308 22.540020 22.559002 22.567584 22.584396 22.607905 22.622108 22.627432 22.636638 22.641038 22.649471 22.681656 22.727707 22.780167 31.510204 31.524983 31.531105 41.518051 41.550750 41.555666 41.556395 29.115545 29.116055 29.117418 29.117359 22.043525 22.049887 22.049829 15.956241 15.957465 15.956045 15.957075 15.958103 15.956055 15.959099 15.959223 15.957917 15.952442 15.959442 15.959190 15.954294 15.953040 15.953979 15.957008 15.957026 15.957444 15.957098 2.455251 2.537930 2.448859 2.826511 2.015313 1.839886 1.727150 1.629869 1.642498 1.395145 1.521661 1.571473 1.403188 1.717160 1.597068 1.577777 1.662215 1.554825 1.389175 1.391649 1.534587 1.529197 1.595202 1.742651 1.386333 1.541738 1.445035 1.330510 1.164763 1.315215 1.354092 1.703798 1.259232 1.170525 1.459982 1.513754 1.095690 1.391415 1.335760 1.322059 1.501271 1.227698 1.317085 1.083410 1.426368 1.277707 1.249568 1.278024 1.934562 1.243200 1.493563 1.518595 1.172297 1.219422 1.288201 1.318181 1.347671 1.519414 1.233290 1.192616 1.678049 1.615883 1.641582 1.568179 1.295544 1.720806 2.156792 2.523142 2.152700 1.684939 1.688154 1.955030 1.744222 1.956068 1.853296 1.868147 1.998090 2.142735 1.220211 1.263228 1.075675 1.255778 1.257115 1.255288 1.655300 1.021880 1.543624 1.159817 1.281552 1.386518 1.331026 1.705036 1.450728 1.322155 1.460851 1.556974 1.159188 1.242200 1.623703 1.207244 1.386495 1.249992 1.159419 1.176327 1.228061 1.333368 1.496501 1.068652 1.169247 1.052852 1.181512 1.219638 1.399003 1.769206 1.594888 1.450534 1.522767 1.349968 1.374352 1.611876 1.529503 1.697911 1.543961 1.462038 1.196097 1.495685 1.781851 1.457072 1.478924 1.591158 1.391770 1.423299 1.356244 1.500999 1.280465 1.455022 1.567538 1.520000 1.461754 1.958419 1.649902 1.630922 1.644166 1.615101 1.566780 1.352593 1.828574 1.616766 1.843705 1.875196 1.754651 1.655309 1.824477 2.204048 2.032843 2.299622 2.052806 2.065471 1.920334 2.132310 2.083694 2.196943 2.048894 1.852950 1.884801 1.991536 2.166648 2.107188 2.126862 1.993576 1.963067 1.778749 2.397568 2.360406 2.097576 2.075528 2.116213 2.275073 2.310329 2.076465 1.824849 2.096490 2.703341 1.908040 2.116995 2.232285 2.211438 2.245516 3.048406 2.257596 2.348585 2.167113 2.574650 2.545610 2.409479 2.611667 2.514010 2.420292 2.564834 2.410108 2.413061 2.415308 2.262877 2.535799 2.563242 2.511807 2.708050 2.593627 2.816742 2.770410 3.057147 2.750599 2.897547 2.897632 2.816489 2.797369 2.850414 2.785071 2.903250 2.743093 2.987957 2.772788 2.909818 2.866577 2.903290 2.975234 2.887736 2.752403 2.767614 2.677515 2.791256 2.711757 2.698559 2.641601 2.653237 2.621917 2.788040 2.655474 2.603457 2.539680 2.718269 2.580893 2.876034 2.632661 2.776621 2.689987 2.561922 3.019433 2.684193 2.634600 2.784589 2.850191 2.908657 2.940196 2.860169 3.053890 2.889556 2.785358 2.794564 2.742058 2.888222 3.024047 3.318850 3.595682 3.896963 3.970222 5.077368 5.087742 5.103101 5.232499 57.409998 57.407439 57.405384 57.401977 57.407167 57.407314 57.410620 57.408072 57.405408 57.402047 57.385422 57.381276 57.382755 57.385140 57.382394 57.383436 57.396485 57.399678 57.382659 80.073468 80.070258 80.071956 105.847779 105.846223 105.839246 105.844457 1.200302220986D+03 PT25882.300S Mon Nov 6 21:35:37 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13230 0.85935 0.94422 0.88852 1.02789 1.25708 1.16613 0.20709 0.46257 0.31599 1.13241 0.85925 0.96906 0.83939 1.29623 1.01886 1.10725 0.38817 0.35975 0.24322 1.13223 0.85952 0.94154 0.89142 1.11437 1.26617 1.09768 0.30114 0.50218 0.31928 1.13239 0.85932 0.95936 0.85858 1.25513 1.07144 1.10075 0.40848 0.40552 0.26080 1.15948 0.83082 0.83571 0.76339 0.89859 1.02110 1.06665 0.07588 0.21055 0.23587 1.15951 0.83080 0.83630 0.77410 1.07974 0.90284 0.99565 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0.85945 0.94651 0.89883 1.12552 1.26302 1.07146 0.29016 0.50850 0.32065 1.13248 0.85926 0.96117 0.88561 1.25737 1.07669 1.05583 0.44314 0.42884 0.25058 1.15933 0.83103 0.82440 0.72775 0.91097 1.18193 0.93204 0.06924 0.39382 0.06438 1.15942 0.83091 0.82563 0.77033 1.11961 0.91540 0.96717 0.36622 0.07415 0.15090 1.15914 0.83107 0.82424 0.75461 0.98062 1.12618 1.01781 0.12742 0.46505 0.16388 1.17433 0.81422 0.73538 0.62263 0.80822 0.88221 0.94601 0.05401 0.11992 0.21275 1.17435 0.81427 0.73370 0.62162 0.89215 0.83830 0.89067 0.17381 0.08295 0.16290 1.17434 0.81426 0.73302 0.61706 0.90651 0.93256 0.78564 0.10340 0.19079 0.06245 1.17449 0.81401 0.75460 0.61753 0.64169 0.93094 0.99054 0.04116 0.11673 0.21173 1.17430 0.81410 0.72974 0.68109 0.88648 0.95502 0.80919 0.13594 0.23471 0.05811 1.17436 0.81425 0.73360 0.62020 0.93538 0.78058 0.90265 0.19506 0.06409 0.11007 1.17435 0.81426 0.73385 0.61830 0.84757 0.85118 0.92296 0.13030 0.05177 0.17369 1.17426 0.81441 0.72590 0.67686 0.91703 0.87013 0.91767 0.22477 0.13153 0.22825 1.17425 0.81436 0.72579 0.68271 0.87562 0.91504 0.91694 0.14210 0.22430 0.22286 1.17455 0.81411 0.79118 0.26170 0.90167 0.73060 0.84475 0.08364 0.17154 0.07828 1.17425 0.81435 0.72612 0.68137 0.92374 0.91771 0.86705 0.22100 0.21746 0.12602 1.17425 0.81435 0.72605 0.68304 0.91683 0.87035 0.92090 0.20719 0.13287 0.22151 1.17443 0.81407 0.77033 0.30130 0.82529 0.77846 0.95651 -0.11904 0.19310 -0.25074 1.17420 0.81394 0.73982 0.47930 0.87329 0.86522 0.91628 -0.04303 0.27025 -0.15840 1.17459 0.81382 0.80036 0.22730 0.90812 0.74071 0.80533 0.04721 0.17108 0.06590 1.17425 0.81408 0.73981 0.57208 0.91010 0.82919 0.91903 0.22368 0.27147 0.15847 1.17447 0.81386 0.77419 0.33602 0.94491 0.77671 0.80004 -0.01439 0.18525 0.00819 1.17431 0.81409 0.74589 0.56211 0.90892 0.78758 0.94311 0.03515 0.24251 0.16371 1.17440 0.81394 0.75307 0.58637 0.94293 0.73129 0.92894 0.06792 0.22653 0.10484 0.51578 0.26190 0.51284 0.25983 0.51740 0.26200 0.51683 0.26783 0.51701 0.25717 0.51348 0.29789 0.51065 0.25261 0.51482 0.24917 0.50792 0.24629 0.50991 0.24339 0.51264 0.28347 0.51590 0.25415 0.51323 0.28615 0.51738 0.27237 0.51152 0.26716 0.51161 0.26643 0.50881 0.27452 0.50938 0.27655 0.51263 0.27490 0.50858 0.26406 0.50919 0.26921 0.51208 0.27638 0.50851 0.26858 0.50905 0.26635 0.51188 0.27342 0.50875 0.27301 0.46782 0.16747 0.51011 0.23633 0.50526 0.18807 0.51196 0.22238 0.44429 0.17029 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 54 55 56 57 O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267709 -0.247535 -0.416377 -0.350957 -0.094889 -0.179726 -0.450010 -0.369688 -0.384744 -0.320050 -0.293424 -0.478665 -0.330243 -0.318224 -0.680802 -0.693974 0.147981 -0.669068 -0.667328 0.556284 0.069118 0.245585 -0.612151 0.200746 -0.377364 -0.330231 0.222318 0.227326 0.220601 0.215338 0.225820 0.188628 0.236742 0.236011 0.245789 0.246706 0.203885 0.229949 0.200614 0.210250 0.221321 0.221961 0.216666 0.214072 0.212471 0.227359 0.221602 0.211540 0.222912 0.224596 0.214703 0.218243 0.364717 0.253556 0.306671 0.265660 0.385419 0.00000 1.01235366e+00 -4.56150315e-01 4.32333792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5731 -1.1594 1.0989 3.0287 -102.4722 -155.3793 -171.8504 5.4629 15.4928 0.7695 40.7618 -12.1454 -28.6164 5.4629 15.4928 0.7695 181.4801 109.3654 24.4229 3.7950 -19.2741 50.4257 -53.7571 32.0934 -0.0741 -2.4260 -21417.8647 -1455.7102 -1899.3806 -531.2953 345.9571 -815.1141 -97.3600 299.5044 -111.1927 -4078.2438 -4364.6899 -528.2928 12.3707 60.4716 -262.7764 0 -1206.2332316 9.013E-9 1.97E-5 30.3053994,-9.0297718,-21.2756276,4.0615026,11.5185526,0.5721025 C01 [X(C19H31N3O4)] 1.0123537 -0.4561503 0.4323338 @ -0.000004961 0.000014252 -0.000030422 0.000031793 -0.000019227 0.000024436 0.000017785 -0.000000249 0.000042392 0.000004462 -0.000010201 -0.000039039 -0.000051429 0.000016387 -0.000031194 -0.000023558 -0.000099226 -0.000052588 0.000028512 0.000011723 0.000020996 0.000021131 -0.000029204 0.000026119 0.000005863 0.000004499 0.000008873 0.000012807 -0.000014551 -0.000005598 -0.000009495 0.000028124 -0.000000036 0.000017181 0.000037310 0.000006051 -0.000003937 0.000042903 -0.000019308 0.000015945 0.000015613 0.000013562 0.000002180 0.000001091 0.000001315 0.000005499 -0.000008611 -0.000011116 -0.000018566 0.000054919 -0.000013454 0.000025484 0.000018474 0.000023675 -0.000007952 -0.000013846 0.000007677 -0.000067748 -0.000058168 -0.000002333 -0.000010268 0.000007635 0.000015297 0.000015786 -0.000004555 0.000083722 0.000030846 -0.000000418 0.000002666 -0.000032685 -0.000004091 -0.000041143 -0.000014846 0.000025370 -0.000017595 0.000009488 -0.000009311 0.000013824 -0.000008480 0.000009304 0.000001260 -0.000009264 -0.000009659 0.000002281 0.000007326 0.000003335 0.000004821 0.000003698 0.000005385 0.000001216 -0.000000883 0.000000066 0.000010203 0.000005350 -0.000012744 0.000002976 0.000014939 0.000003223 -0.000008819 -0.000000085 -0.000014584 0.000001792 -0.000009181 0.000005965 0.000016867 -0.000004829 -0.000018121 -0.000001606 -0.000003571 -0.000000065 0.000009374 0.000006363 -0.000005465 -0.000006900 -0.000006427 0.000001870 -0.000008795 -0.000017078 0.000010835 -0.000000884 0.000000166 0.000000754 0.000002029 -0.000001969 0.000004825 -0.000005126 0.000002122 -0.000001728 -0.000006834 0.000005588 0.000000290 -0.000002076 -0.000009339 -0.000006111 0.000002961 0.000001135 -0.000001241 0.000004441 -0.000003035 0.000007408 0.000009475 0.000006259 -0.000011239 -0.000015138 -0.000015050 -0.000007171 0.000011643 0.000000951 0.000001474 -0.000005039 0.000006204 0.000006440 -0.000007154 -0.000002038 0.000000540 -0.000005391 0.000032918 0.000013696 -0.000006612 -0.000001965 0.000001643 -0.000004348 0.000002108 -0.000005709 0.000005629 -0.000000889 0.000006424 -0.000003596 -0.000000356 0.000003717 -0.000025428 334.2209999999998 AuxInfo=1/0/N:15,16,18,19,9,10,13,14,25,26,8,11,23,12,20,21,24,17,22,7,5,6,3,2,4,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:57OO1OO1NNNCCCCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;s6;s6;s6;s9;s10;s2s7s12;s13;s14;s7;;s1s4s21;s20;s3s21s23;s20;s21s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s7;s23;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000203190 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C19H31N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2209999999998 0 1 AuxInfo=1/0/N:15,16,18,19,9,10,13,14,25,26,8,11,23,12,20,21,24,17,22,7,5,6,3,2,4,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:57OO1OO1NNNCCCCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;s6;s6;s6;s9;s10;s2s7s12;s13;s14;s7;;s1s4s21;s20;s3s21s23;s20;s21s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s7;s23;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11483.inp" -scrdir="/scratch/" chk=000203190-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 000203190 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000204 0.000052 0.068341 0.022735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.626211e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2266.9510572566 322 748 322 99 99 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 57 57 57 1.00e+00 60 F C19H31N3O4 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 0 0 0 0 334.2209999999998 AuxInfo=1/0/N:15,16,18,19,9,10,13,14,25,26,8,11,23,12,20,21,24,17,22,7,5,6,3,2,4,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:57OO1OO1NNNCCCCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;s6;s6;s6;s9;s10;s2s7s12;s13;s14;s7;;s1s4s21;s20;s3s21s23;s20;s21s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s7;s23;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5030672 0.0542030 0.0525967 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= 23871 NPrTT= 119955 LenC2= 16654 LenP2D= 50014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.96D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 292 294 294 294 294 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1205.66563115796 -1205.84924353370 -0.183612375736 -1205.96711970510 -0.117876171397 -1205.08285127725 0.884268427849 -1206.15793249548 -1.075081218229 -1206.22615960030 -0.068227104823 -1206.23196152021 -0.005801919915 -1206.23285330891 -0.000891788697 -1206.23290274759 -0.000049438679 -1206.23291837437 -0.000015626783 -1206.23316784919 -0.000249474816 -1206.23317534370 -0.000007494509 -1206.23317139397 0.000003949725 -1206.23317581724 -0.000004423267 -1206.23317598554 -0.000000168299 -1206.23317598639 -0.000000000856 -1206.23317598651 -0.000000000115 -1206.23317598652 -0.000000000013 -1206.23317599 18 1.200302496478e+03 -7.346742507929e+03 2.673255778207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334120 IEndB= 334120 NGot= 402653184 MDV= 402439711 LenX= 402439711 LenY= 402335586 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652288 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= 570000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 7.12D+02 1.64D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.78D+02 2.12D+00. 171 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 6.41D-01 8.21D-02. 171 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 3.62D-04 1.24D-03. 90 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 4.10D-08 1.44D-05. 8 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 2.83D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.55D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 784 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.095 -20.377 234.944 9.577 14.819 180.069 584.707 -62.519 481.403 20.951 75.239 294.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8918.400S Mon Nov 6 22:13:01 2017 -18.80870 -18.77417 -18.76666 -18.74155 -14.03676 -14.01767 -13.98653 -10.03393 -10.00643 -9.97664 -9.96422 -9.94997 -9.94085 -9.93744 -9.93731 -9.92308 -9.92121 -9.91840 -9.91532 -9.91416 -9.90661 -9.89863 -9.89847 -9.89810 -9.88271 -9.88056 -1.01130 -0.96418 -0.95359 -0.92689 -0.87158 -0.85176 -0.83452 -0.77747 -0.71703 -0.70420 -0.69726 -0.68377 -0.68217 -0.67576 -0.64673 -0.63446 -0.60244 -0.57823 -0.57753 -0.56851 -0.56382 -0.53558 -0.52204 -0.51753 -0.49899 -0.49391 -0.47760 -0.45967 -0.44532 -0.44140 -0.43999 -0.42656 -0.42339 -0.41718 -0.41002 -0.40709 -0.40309 -0.39998 -0.39368 -0.38948 -0.38517 -0.38289 -0.37265 -0.36651 -0.36221 -0.36156 -0.35452 -0.35032 -0.34602 -0.34165 -0.33654 -0.33472 -0.33150 -0.33042 -0.32954 -0.32724 -0.31576 -0.31479 -0.30833 -0.30692 -0.30033 -0.29661 -0.29553 -0.29042 -0.28741 -0.26530 -0.25820 -0.23673 -0.21562 -0.20654 -0.19736 -0.19032 -0.15880 -0.08575 -0.03315 -0.02841 0.02226 0.04415 0.06037 0.06737 0.07457 0.08272 0.08429 0.08730 0.09173 0.09552 0.10047 0.10227 0.10465 0.11043 0.11691 0.11865 0.12231 0.12603 0.12762 0.13125 0.13418 0.13796 0.14349 0.14793 0.14919 0.15509 0.15652 0.15854 0.16439 0.16492 0.16950 0.17253 0.17291 0.17449 0.17591 0.17837 0.18479 0.18637 0.18850 0.19105 0.19704 0.19995 0.20254 0.20552 0.21576 0.21735 0.22273 0.22640 0.23133 0.23278 0.23898 0.24546 0.24710 0.24944 0.26109 0.26518 0.26692 0.27148 0.27944 0.28376 0.28471 0.29048 0.29142 0.29662 0.29889 0.30481 0.30791 0.31068 0.31589 0.31739 0.32690 0.33234 0.33707 0.34414 0.34813 0.35096 0.35826 0.36258 0.36787 0.37012 0.37793 0.38167 0.38475 0.38854 0.39218 0.39630 0.40286 0.40370 0.41243 0.41895 0.42094 0.42717 0.43040 0.43329 0.43658 0.44784 0.44963 0.45844 0.46516 0.47037 0.47094 0.47932 0.48559 0.50209 0.50773 0.51704 0.52001 0.52161 0.54647 0.55786 0.56356 0.58401 0.61494 0.63339 0.63724 0.65434 0.67592 0.68379 0.69589 0.71220 0.72836 0.73461 0.73795 0.75218 0.75549 0.77501 0.77912 0.79596 0.80801 0.82277 0.83716 0.85309 0.86916 0.87610 0.87958 0.88573 0.89254 0.91050 0.91356 0.92104 0.92982 0.93898 0.94754 0.95509 0.95701 0.96860 0.97271 0.98198 0.98509 0.99794 0.99875 1.00033 1.01689 1.03715 1.04713 1.05133 1.05997 1.06650 1.07195 1.07710 1.08632 1.09389 1.09450 1.09504 1.10197 1.10778 1.11422 1.12039 1.13823 1.14469 1.15321 1.15927 1.17192 1.18542 1.19509 1.22614 1.23575 1.25305 1.27375 1.31883 1.32797 1.34648 1.35386 1.37152 1.38799 1.40489 1.41999 1.47711 1.49400 1.51737 1.69103 1.70904 1.76673 1.78062 22.27233 22.42671 22.48206 22.49281 22.50324 22.52931 22.54002 22.55901 22.56758 22.58439 22.60791 22.62211 22.62743 22.63664 22.64104 22.64948 22.68165 22.72770 22.78016 31.51020 31.52498 31.53112 41.51806 41.55075 41.55567 41.55640 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 54 55 56 57 O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267734 -0.247550 -0.416351 -0.351002 -0.094955 -0.179776 -0.450022 -0.369750 -0.384622 -0.319814 -0.293364 -0.478529 -0.330035 -0.318242 -0.680758 -0.694022 0.147969 -0.669141 -0.667320 0.556016 0.069020 0.245765 -0.612082 0.200673 -0.377177 -0.330174 0.222345 0.227332 0.220534 0.215321 0.225775 0.188576 0.236727 0.235981 0.245772 0.246666 0.203840 0.229894 0.200592 0.210271 0.221296 0.221934 0.216644 0.214065 0.212465 0.227343 0.221605 0.211541 0.222914 0.224594 0.214704 0.218240 0.364724 0.253553 0.306633 0.265674 0.385422 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 O O O O N N N C C C C C C C C C C C C C C C C C C C -0.267734 -0.247550 -0.030929 -0.351002 -0.094955 -0.179776 -0.085297 0.079927 0.051233 0.094537 0.179344 0.013909 0.103699 0.092621 -0.020884 -0.040150 0.147969 -0.013082 -0.009781 0.556016 0.069020 0.245765 -0.358529 0.200673 -0.070544 -0.064500 0.00000 9.73923151e-01 2.30801697e-01 6.46373264e-01 4.02094642e+02 -2.03772108e+01 2.34943980e+02 9.57653167e+00 1.48190357e+01 1.80068872e+02 -10.2977 -4.9580 -2.1737 -0.0021 -0.0006 0.0009 7.1306 12.6950 14.6500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.6337 12.5582 14.3879 28.6650 33.1764 40.1370 41.8767 54.7953 72.1161 74.8136 82.6588 91.3468 94.2569 108.2327 116.0827 152.3625 162.2359 176.4222 204.9353 212.2350 216.3878 234.5160 244.0677 265.6720 270.1329 276.9249 283.7092 286.5071 291.5247 315.9155 332.8511 354.1613 383.3194 399.4190 402.4736 433.2508 446.2459 455.9102 489.2305 495.5563 512.0935 527.8806 562.9799 571.3787 581.2581 629.5317 676.5461 682.9581 740.3444 747.0119 749.9022 752.7937 770.2495 788.3873 796.4538 798.8267 806.8627 813.7051 851.4314 863.1483 872.3535 877.6241 891.6531 896.3991 909.9300 934.3437 973.8538 979.9557 987.9534 994.5898 996.8761 1033.9887 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