Gaussian 09 GINC-KIMIK2103 CBGUSER 000005761 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2334999999998 0 1 AuxInfo=1/0/N:23,24,15,21,22,20,18,19,13,7,17,9,10,8,11,6,14,5,12,16,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.3,19.3,20.3,24.1/rA:49O1NNNCC3CCCC3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s2s8;s7;s6;s10s11;s6s8;s3s12;s2;s1s4s8;s3s10;s11;s14;s18s19;s4;s4;s21;s22;s5;s7;s7;s8;s9;s9;s13;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9548.inp" -scrdir="/scratch/" chk=000005761.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005761 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 15 15 15 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 16 5 9 15 14 17 37 16 21 22 6 7 25 11 13 10 26 27 9 13 16 28 29 30 12 17 12 18 14 31 19 32 33 34 35 20 36 20 38 39 23 40 41 24 42 43 44 45 46 47 48 49 1.2339 1.4883 1.4706 1.4631 1.3782 1.3776 1.0106 1.3954 1.4572 1.4608 1.5574 1.5714 1.1027 1.4829 1.346 1.4861 1.0962 1.096 1.5346 1.5017 1.4987 1.0913 1.0962 1.0999 1.4117 1.3746 1.402 1.4015 1.3858 1.0871 1.3953 1.0947 1.0964 1.0949 1.0809 1.4023 1.0867 1.4028 1.0841 1.0878 1.5194 1.0951 1.0958 1.5192 1.0965 1.0905 1.0951 1.0947 1.0943 1.0938 1.0951 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 14 14 17 16 16 21 2 2 2 6 6 7 5 5 11 5 5 5 10 10 26 9 9 9 13 13 16 2 2 2 8 8 29 7 7 12 6 6 12 10 10 11 6 6 8 3 3 12 2 2 2 32 32 33 1 1 4 3 3 10 11 11 20 14 14 20 18 18 19 4 4 4 23 23 40 4 4 4 24 24 42 21 21 21 44 44 45 22 22 22 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 15 15 17 37 37 21 22 22 6 7 25 7 25 25 11 13 13 10 26 27 26 27 27 13 16 28 16 28 28 8 29 30 29 30 30 12 17 17 12 18 18 11 14 14 8 31 31 12 19 19 32 33 34 33 34 34 4 8 8 10 35 35 20 36 36 20 38 38 19 39 39 23 40 41 40 41 41 24 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 110.1077 114.8029 111.2015 110.2838 124.9202 124.7906 122.3374 122.3275 115.3351 114.6773 111.9449 105.0866 115.0206 103.9813 104.7043 117.5797 120.7993 121.585 110.5549 109.8892 111.1502 110.6067 106.6494 107.9174 112.6305 109.5846 110.688 106.8485 104.893 112.0998 112.8538 109.7452 108.3564 111.2517 110.1803 104.052 119.7019 132.9747 107.2828 114.3179 128.6997 116.9483 129.4657 108.5617 121.9711 122.1308 120.8794 116.9889 106.2506 132.0978 121.6516 110.7318 110.7984 113.0908 105.2711 108.5524 108.0539 124.1517 119.1977 116.6506 107.6111 120.429 131.9531 120.8024 120.9544 118.2359 116.7703 121.901 121.3287 121.8532 119.1262 119.0188 111.1818 109.8576 108.52 110.9909 108.7158 107.4611 111.1834 108.7071 111.9124 109.5147 109.8381 105.5036 111.0769 111.2648 110.3269 107.6815 108.2067 108.1626 112.2826 110.952 110.1906 107.2509 108.1671 107.8299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 15 15 15 5 5 5 15 15 15 5 5 5 9 9 9 17 17 37 37 14 14 37 37 21 21 22 22 16 16 16 22 22 22 16 16 16 21 21 21 2 2 7 7 25 25 2 2 2 6 6 6 25 25 25 5 5 13 13 5 5 11 11 5 5 26 26 27 27 13 13 13 16 16 16 28 28 28 9 9 16 16 28 28 9 9 13 13 28 28 7 7 17 17 7 7 12 12 6 6 18 18 6 6 12 12 10 10 11 11 3 3 12 12 11 11 36 36 14 14 38 38 4 4 4 40 40 40 41 41 41 4 4 4 42 42 42 43 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 5 5 5 5 5 5 9 9 9 9 9 9 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 6 7 25 6 7 25 8 29 30 8 29 30 32 33 34 32 33 34 12 19 12 19 10 35 10 35 1 8 1 8 23 40 41 23 40 41 24 42 43 24 42 43 11 13 11 13 11 13 10 26 27 10 26 27 10 26 27 12 18 12 18 8 31 8 31 12 17 12 17 12 17 2 29 30 2 29 30 2 29 30 6 31 6 31 6 31 1 4 1 4 1 4 11 14 11 14 3 35 3 35 10 14 10 14 20 36 20 36 3 19 3 19 20 38 20 38 19 39 19 39 18 39 18 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 43.0086 176.3966 -70.522 -83.3931 49.9949 163.0763 -60.7104 174.5953 61.5847 67.6913 -57.0029 -170.0135 -71.3652 172.21 50.7215 162.7981 46.3734 -75.1151 -0.8228 179.1884 179.9885 -0.0003 0.2945 -178.8662 179.4845 0.3238 0.0002 179.9964 -179.9957 0.0005 90.0007 -146.7409 -29.5193 -90.0031 33.2552 150.4769 89.9987 -149.3729 -33.2439 -89.9975 30.631 146.7599 170.3595 -11.7915 38.4218 -143.7293 -75.4619 102.3871 -174.3004 63.3297 -56.0604 -41.0811 -163.451 77.159 72.3809 -49.989 -169.379 -15.5764 162.2103 166.5925 -15.6207 -3.4451 176.9155 174.3167 -5.3227 24.4244 -158.2203 146.3734 -36.2714 -96.5294 80.8259 45.5801 169.448 -75.6859 164.3714 -71.7606 43.1054 -71.4897 52.3782 167.2443 -12.8773 166.7754 -133.2549 46.3977 107.5819 -72.7655 -89.3917 90.6118 32.9168 -147.0797 147.298 -32.6984 -2.4403 177.1097 179.5859 -0.8641 -177.2449 1.782 0.3493 179.3762 -3.0063 177.4967 178.9313 -0.5658 -177.6258 1.3773 0.1117 179.1148 1.0252 -178.9845 -179.3844 0.6059 179.8274 -0.1055 -0.16 179.9071 0.3181 179.8123 -178.7115 0.7827 -0.293 -179.7877 179.6403 0.1456 -58.8094 61.1425 -178.7999 178.5838 -61.4643 58.5933 60.5938 -179.4543 -59.3967 -57.8534 62.1521 -178.4976 -178.0047 -57.9992 61.3511 66.5696 -173.4249 -54.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16196 LenP2D= 50656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.70D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00417 0.00514 0.00638 0.00784 0.00848 0.00870 0.00934 0.00959 0.01104 0.01176 0.01375 0.01549 0.01633 0.01717 0.01873 0.01948 0.02056 0.02064 0.02070 0.02088 0.02107 0.02115 0.02148 0.02227 0.02366 0.02817 0.03267 0.03710 0.03934 0.04229 0.04334 0.04379 0.04703 0.05243 0.05284 0.05478 0.05518 0.05605 0.05639 0.05665 0.05766 0.05829 0.05994 0.06537 0.06591 0.06911 0.07614 0.08952 0.09221 0.09402 0.09547 0.09611 0.09638 0.12828 0.12879 0.12989 0.15163 0.15845 0.15924 0.15973 0.15992 0.15996 0.15998 0.15999 0.16000 0.16000 0.16004 0.16007 0.16015 0.16038 0.16057 0.16131 0.17369 0.18677 0.19544 0.20876 0.21997 0.22114 0.22200 0.22339 0.23180 0.23801 0.24666 0.24745 0.24938 0.25076 0.25212 0.25478 0.25701 0.27252 0.30030 0.30454 0.30655 0.31686 0.32561 0.32984 0.33449 0.33710 0.33899 0.33954 0.34081 0.34092 0.34121 0.34150 0.34170 0.34183 0.34231 0.34244 0.34251 0.34258 0.34294 0.34324 0.34350 0.34424 0.34567 0.34727 0.35021 0.35105 0.35155 0.35349 0.35538 0.35744 0.35906 0.36149 0.36960 0.37513 0.40422 0.41448 0.42297 0.44118 0.44915 0.45145 0.45889 0.46219 0.46598 0.48627 0.49328 0.50866 0.54194 0.85613 RFO step: Lambda=-1.49930649D-07. 1 2 3 0.00145462 0.00000147 0.00000000 0.00000067 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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2.84938 2.08935 2.09363 2.97332 2.86994 2.90443 2.09779 2.09098 2.09022 2.71599 2.63153 2.67761 2.67620 2.69590 2.07256 2.67083 2.08380 2.08929 2.11013 2.05720 2.69427 2.06983 2.67740 2.06998 2.07156 2.91658 2.09135 2.08423 2.92149 2.09185 2.08443 2.08460 2.09022 2.08960 2.08755 2.08765 2.08974 1.92889 2.03096 1.96734 1.90989 2.19337 2.17986 2.05763 2.18478 2.04034 1.97309 1.94450 1.85293 1.99717 1.83594 1.84570 2.01835 2.10948 2.14892 1.91228 1.89351 1.91091 1.97281 1.90046 1.87294 1.89264 1.92749 1.88909 1.92943 1.90859 1.91594 1.95511 1.90388 1.89685 1.93796 1.88512 1.88306 2.06806 2.35536 1.85766 2.02322 2.23006 2.02860 2.22755 1.90601 2.14960 2.16415 2.08990 2.02821 1.84967 2.33177 2.10169 1.92819 1.88903 1.99991 1.87074 1.88369 1.88782 2.11028 2.10790 2.06440 1.90150 2.10416 2.27751 2.10682 2.10233 2.07353 2.03560 2.14056 2.10701 2.14395 2.06950 2.06961 1.96264 1.88748 1.87664 1.93125 1.91148 1.89227 1.97601 1.87825 1.91857 1.91315 1.92116 1.85212 1.91858 1.94753 1.92693 1.89501 1.88966 1.88472 1.93687 1.93650 1.93006 1.88191 1.89021 1.88649 0.78738 3.06527 -1.21670 -1.48544 0.79246 2.79368 -1.14317 2.98727 0.93833 1.16287 -0.98988 -3.03882 -1.17634 3.06358 0.95565 2.85239 0.80912 -1.29880 -0.00569 3.12492 3.12373 -0.02885 -0.00048 -3.13677 -3.13001 0.01689 -0.00853 -3.11294 -3.11732 0.06146 1.59742 -2.54808 -0.50810 -1.57424 0.56345 2.60343 1.60062 -2.56555 -0.55586 -1.50846 0.60856 2.61825 3.01728 -0.24228 0.76616 -2.49340 -1.25166 1.77196 -3.11229 1.00969 -1.02917 -0.84694 -3.00815 1.23617 1.16520 -0.99600 -3.03486 -0.29224 2.79203 2.97028 -0.22864 0.02161 -3.07205 3.03617 -0.05749 0.50922 -2.71308 2.62318 -0.59913 -1.58032 1.48057 0.87390 3.00732 -1.21448 2.99048 -1.15928 0.90210 -1.19492 0.93851 2.99989 -0.31979 2.77542 -2.43517 0.66003 1.73664 -1.45134 -1.58983 1.51464 0.50477 -2.67396 2.61176 -0.56696 -0.06254 3.07204 3.13858 -0.01003 -3.06125 0.07435 0.00640 -3.14119 -0.06415 3.08537 3.12796 -0.00572 -3.09099 0.01593 -0.00688 3.10004 0.00968 -3.12269 -3.13855 0.01226 -3.13487 0.01270 -0.00552 -3.14114 0.01368 3.13760 -3.09381 0.03012 -0.00705 -3.13098 3.12869 0.00476 -1.08236 1.02110 3.11722 3.08803 -1.09169 1.00442 1.00299 3.10645 -1.08062 -1.09891 0.99300 3.08618 3.08703 -1.10424 0.98894 1.05614 -3.13513 -1.04195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000015 0.006715 0.001454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.267884e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 15 15 15 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 16 5 9 15 14 17 37 16 21 22 6 7 25 11 13 10 26 27 9 13 16 28 29 30 12 17 12 18 14 31 19 32 33 34 35 20 36 20 38 39 23 40 41 24 42 43 44 45 46 47 48 49 1.2754 1.4916 1.4764 1.4792 1.4026 1.4157 1.0171 1.3947 1.4846 1.48 1.5584 1.5617 1.1126 1.4857 1.3656 1.5078 1.1056 1.1079 1.5734 1.5187 1.5368 1.1101 1.1065 1.1061 1.4373 1.3926 1.4169 1.4162 1.4266 1.0968 1.4133 1.1027 1.1056 1.1166 1.0886 1.4257 1.0953 1.4169 1.0954 1.0962 1.5434 1.1067 1.1029 1.546 1.107 1.103 1.1031 1.1061 1.1058 1.1047 1.1048 1.1058 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 9 14 14 17 16 16 21 2 2 2 6 6 7 5 5 11 5 5 5 10 10 26 9 9 9 13 13 16 2 2 2 8 8 29 7 7 12 6 6 12 10 10 11 6 6 8 3 3 12 2 2 2 32 32 33 1 1 4 3 3 10 11 11 20 14 14 20 18 18 19 4 4 4 23 23 40 4 4 4 24 24 42 21 21 21 44 44 45 22 22 22 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 15 15 17 37 37 21 22 22 6 7 25 7 25 25 11 13 13 10 26 27 26 27 27 13 16 28 16 28 28 8 29 30 29 30 30 12 17 17 12 18 18 11 14 14 8 31 31 12 19 19 32 33 34 33 34 34 4 8 8 10 35 35 20 36 36 20 38 38 19 39 39 23 40 41 40 41 41 24 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 110.5159 116.3534 112.7053 109.4291 125.6704 124.897 117.9013 125.1767 116.9001 113.0566 111.4206 106.1556 114.4338 105.1823 105.7467 115.6533 120.8599 123.1186 109.5779 108.4988 109.4833 113.0268 108.8733 107.3158 108.4553 110.4138 108.2357 110.5502 109.3384 109.7979 112.0386 109.0831 108.682 111.0205 108.0153 107.8823 118.4845 134.9598 106.434 115.9276 127.7688 116.2284 127.6318 109.2056 123.1614 123.9995 119.7387 116.2097 105.9799 133.5945 120.4228 110.4817 108.2333 114.5831 107.1747 107.935 108.1654 120.9145 120.7636 118.287 108.9481 120.5567 130.4944 120.7158 120.4523 118.8028 116.6286 122.6454 120.7251 122.8368 118.5778 118.5777 112.4521 108.1433 107.5182 110.6597 109.5182 108.419 113.2147 107.6227 109.9258 109.615 110.0728 106.1165 109.9271 111.585 110.4128 108.5713 108.2711 107.9816 110.979 110.9539 110.5884 107.8216 108.3005 108.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 15 15 15 5 5 5 15 15 15 5 5 5 9 9 9 17 17 37 37 14 14 37 37 21 21 22 22 16 16 16 22 22 22 16 16 16 21 21 21 2 2 7 7 25 25 2 2 2 6 6 6 25 25 25 5 5 13 13 5 5 11 11 5 5 26 26 27 27 13 13 13 16 16 16 28 28 28 9 9 16 16 28 28 9 9 13 13 28 28 7 7 17 17 7 7 12 12 6 6 18 18 6 6 12 12 10 10 11 11 3 3 12 12 11 11 36 36 14 14 38 38 4 4 4 40 40 40 41 41 41 4 4 4 42 42 42 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 5 5 5 5 5 5 9 9 9 9 9 9 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 7 25 6 7 25 8 29 30 8 29 30 32 33 34 32 33 34 12 19 12 19 10 35 10 35 1 8 1 8 23 40 41 23 40 41 24 42 43 24 42 43 11 13 11 13 11 13 10 26 27 10 26 27 10 26 27 12 18 12 18 8 31 8 31 12 17 12 17 12 17 2 29 30 2 29 30 2 29 30 6 31 6 31 6 31 1 4 1 4 1 4 11 14 11 14 3 35 3 35 10 14 10 14 20 36 20 36 3 19 3 19 20 38 20 38 19 39 19 39 18 39 18 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 45.1262 175.6597 -69.6852 -85.0624 45.4711 160.1262 -65.4632 171.2023 53.8174 66.6314 -56.703 -174.088 -67.4806 175.4594 54.6846 163.3769 46.3168 -74.458 -0.3332 179.0444 179.008 -1.6144 -0.0166 -179.7365 -179.3641 0.916 -0.5049 -178.3728 -178.7443 3.3878 91.4883 -146.0225 -29.1441 -90.1254 32.3638 149.2423 91.7912 -146.9099 -31.762 -86.464 34.8348 149.9828 172.8407 -13.9148 43.8389 -142.9166 -71.7651 101.4793 -178.3168 57.8503 -58.9759 -48.5008 -172.3337 70.84 66.775 -57.0579 -173.8842 -16.7012 160.0001 170.2236 -13.0751 1.2379 -176.035 173.9643 -3.3085 29.1925 -155.4458 150.3283 -34.31 -90.5229 84.8388 50.0142 172.2507 -69.6576 171.2835 -66.48 51.6117 -68.5091 53.7274 171.8191 -18.277 159.0837 -139.4623 37.8984 99.5459 -83.0934 -90.9791 86.8921 29.0377 -153.0911 149.7561 -32.3727 -3.6116 176.0099 179.8086 -0.57 -175.3928 4.29 0.3574 -179.9597 -3.6774 176.7497 179.2292 -0.3438 -177.0822 0.9316 -0.3895 177.6243 0.5562 -178.9211 -179.802 0.7207 -179.6302 0.7209 -0.3241 -179.9729 0.7886 179.7679 -177.2575 1.7218 -0.4076 -179.3869 179.2485 0.2692 -62.0456 58.4679 178.5651 176.8962 -62.5903 57.5069 57.4288 177.9423 -61.9604 -62.9978 56.8588 176.7853 176.8323 -63.3111 56.6154 60.4746 -179.6688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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7.294994 6.612637 2.588180 8.985846 5.163032 4.395745 4.976782 6.812792 7.144885 3.670671 2.917554 2.464685 5.341496 1.413336 7.267915 7.633760 3.697953 2.496181 0.000000 6.233078 6.344519 3.781899 8.002575 5.003301 3.884065 5.211511 6.033019 6.608821 4.192410 2.470012 2.771023 4.527397 2.408331 7.040277 6.665126 4.631541 1.425728 1.416856 0.000000 2.753353 6.035739 10.807991 1.484606 6.717139 6.178787 8.202178 3.878442 4.610297 9.027007 7.311671 8.571820 4.940940 9.784507 6.507689 2.467244 10.398615 7.492876 9.930957 8.846550 0.000000 3.705726 4.724189 10.136908 1.479985 5.754165 5.508137 7.012340 2.980076 3.584381 8.105192 6.866871 7.951040 4.382506 9.301402 4.684074 2.552264 9.492079 7.414428 9.721671 8.836712 2.526379 0.000000 3.442185 6.399711 11.389288 2.517164 7.168733 6.881899 8.684936 4.662337 4.930507 9.564253 8.054815 9.221398 5.803820 10.446648 7.033192 3.328676 10.907182 8.330419 10.670836 9.664088 1.543353 3.363368 0.000000 4.525490 5.570400 10.549192 2.526684 6.477020 6.015350 7.589179 3.697279 4.651514 8.610193 7.252664 8.372012 4.826750 9.665671 5.233619 3.433422 9.977704 7.679556 9.997635 9.059774 3.341103 1.545966 4.513821 0.000000 4.711546 2.094364 4.684846 5.733820 1.112619 2.138841 2.149438 3.523702 2.721019 2.752658 2.874253 3.008035 3.087356 4.263645 3.406454 4.572070 3.940195 4.091611 5.188147 5.077037 6.878239 6.232244 7.135651 7.130101 0.000000 6.831060 2.741577 4.274785 7.362002 2.181079 3.549637 1.105609 5.017799 4.133053 2.190932 4.031535 3.429230 4.661753 4.504084 3.144395 6.390020 2.983555 5.431283 5.811455 6.156591 8.692313 7.435712 9.014939 8.138569 2.434929 0.000000 6.551031 2.766713 4.233448 6.927746 2.195603 2.960794 1.107902 4.479947 4.111175 2.140520 3.429830 3.038117 3.956661 4.202110 2.582724 5.984494 3.163533 4.781776 5.382993 5.578318 8.341178 6.890596 8.955216 7.276380 3.073938 1.782969 0.000000 3.293900 2.837585 7.651770 2.656467 3.529739 3.129599 4.675327 1.110093 2.191161 5.663172 4.479389 5.490153 2.157652 6.841944 2.792486 2.179408 7.042388 5.194326 7.343015 6.592524 4.115253 2.586291 5.056149 2.969234 4.259916 5.300949 4.491640 0.000000 3.796100 2.114772 8.057812 3.165860 3.392092 3.911245 4.632748 2.224662 1.106514 5.876923 5.375970 6.089738 3.478378 7.497571 2.681884 2.869841 7.195262 6.356605 8.241976 7.707777 4.415409 3.107544 4.565025 4.340768 3.651930 4.764626 4.811543 2.502353 0.000000 3.046822 2.109342 7.000858 3.621214 2.619134 2.999339 4.105765 2.185335 1.106103 5.025626 4.282207 5.027913 2.805456 6.347252 3.401781 2.703611 6.315700 5.171971 6.995823 6.454634 4.670666 4.214855 4.764652 5.408781 2.435466 4.339607 4.636845 3.087769 1.788708 0.000000 2.719559 3.961542 6.344494 3.904865 3.546364 2.133886 4.698361 2.231759 3.492229 4.957315 2.737672 4.116712 1.096750 5.186405 4.509022 2.696131 6.231406 2.813049 5.248117 4.205768 4.895021 4.685161 5.928986 4.909381 4.015301 5.628381 4.799809 2.727249 4.388180 3.695437 0.000000 6.453077 2.131987 6.340991 6.144891 2.860497 3.908971 2.668170 4.115453 3.398073 4.126506 4.975759 4.969612 4.370520 6.266074 1.102703 5.572251 5.170359 6.312736 7.385866 7.364914 7.598732 5.738524 8.070432 6.242945 3.695390 2.636993 2.183345 3.868253 3.601070 4.207116 5.367921 0.000000 5.579891 2.105640 7.687787 4.758574 3.445841 4.210762 3.974123 3.277252 2.591905 5.422725 5.575259 5.971407 4.126196 7.369342 1.105611 4.506862 6.633137 6.764619 8.316711 8.014646 6.185150 4.142059 6.619137 4.767137 4.187051 4.043978 3.657952 2.858905 2.335415 3.597489 5.087972 1.777170 0.000000 5.342570 2.192924 6.537032 4.947096 2.835259 3.136509 3.193463 2.907906 2.909093 4.412485 4.319396 4.755183 3.157412 6.102305 1.116587 4.384999 5.653088 5.447674 6.960146 6.640765 6.429255 4.565558 7.185632 4.805278 3.877550 3.713272 2.601152 2.383834 3.263039 3.905627 4.000220 1.794722 1.799691 0.000000 8.941115 5.643992 2.180947 9.929522 4.527683 5.204644 3.174749 7.444145 6.914580 2.256816 4.694536 3.338980 6.552154 3.322843 5.972420 8.766475 1.088627 5.715390 4.683516 5.694992 11.204655 10.170849 11.649758 10.685616 4.585949 3.136032 3.573648 7.767125 7.727734 6.963035 7.204072 5.394738 6.988856 6.162161 0.000000 4.221882 5.372806 5.285847 5.980562 4.366431 2.890489 5.152701 4.316796 5.216406 4.721957 2.185788 3.413569 2.890715 3.918053 6.093979 4.688447 5.669750 1.095315 3.468271 2.176507 6.745015 6.907475 7.658739 7.118799 4.550351 6.146853 5.448048 4.914104 6.254790 5.110069 2.255669 6.714256 6.892232 5.631743 6.749917 0.000000 9.242664 7.072810 1.017050 10.655477 5.669116 5.693808 4.730524 8.224527 8.068335 3.260256 4.565912 3.245624 6.977576 2.159943 7.572038 9.350678 2.164774 4.975363 2.976896 4.330898 11.788368 11.151316 12.361710 11.547963 5.637622 5.129460 5.150073 8.661617 9.058709 7.977237 7.285287 7.257967 8.660378 7.510867 2.553180 6.065518 0.000000 8.288574 7.679257 2.972889 10.037923 6.217119 5.490891 5.931570 7.899297 8.230173 4.540625 4.012623 3.473873 6.420514 2.206274 8.320551 8.683009 4.290675 3.483936 1.095384 2.189348 10.942576 10.797389 11.680066 11.045527 6.196137 6.705413 6.325923 8.425777 9.327706 8.051095 6.273211 8.386468 9.380595 8.008026 5.153725 4.360344 2.989050 0.000000 6.592079 7.283689 4.720400 8.454410 5.995184 4.773137 6.290211 6.700241 7.411348 5.287884 3.449732 3.867053 5.211764 3.403588 7.983454 7.148956 5.676055 2.174775 2.166821 1.096220 9.164381 9.373004 10.024730 9.524383 6.042986 7.241799 6.631731 7.262078 8.497988 7.221579 4.695404 8.369852 8.920761 7.529682 6.722617 2.477996 5.137678 2.500979 0.000000 3.726628 6.774275 11.632830 2.109964 7.532050 6.964892 8.961784 4.583930 5.406177 9.829009 8.104815 9.380637 5.674339 10.600267 7.050696 3.306793 11.212596 8.261221 10.729025 9.615105 1.106655 2.597537 2.193586 3.005206 7.795094 9.470699 8.991846 4.582486 5.114297 5.611973 5.564140 8.141584 6.637702 6.883347 12.013249 7.479477 12.619154 11.739031 9.900164 0.000000 2.349204 6.361997 10.585191 2.099121 6.812854 6.070474 8.317738 4.056265 4.963155 8.974791 7.031609 8.356785 4.816571 9.471980 6.949683 2.541314 10.317159 7.015129 9.471190 8.303938 1.102946 3.378658 2.176208 3.981880 6.921432 8.896276 8.510357 4.437068 4.996821 4.895890 4.563349 8.041534 6.785632 6.792805 11.190617 6.171316 11.536040 10.437208 8.511966 1.792343 0.000000 4.383646 5.458504 11.087530 2.099456 6.594286 6.477403 7.860688 3.940727 4.280033 9.012761 7.862250 8.920510 5.391423 10.284786 5.435963 3.359368 10.392904 8.425477 10.729453 9.849767 2.599451 1.106967 3.039789 2.182744 6.983412 8.180573 7.775219 3.633290 3.590861 4.802576 5.717088 6.441906 4.741024 5.454394 11.029760 7.907127 12.103638 11.807543 10.380440 2.479011 3.643433 0.000000 3.975512 3.837996 9.503156 2.125975 5.013043 5.008044 6.179090 2.603802 2.865440 7.378449 6.442453 7.390553 4.072663 8.784045 3.688246 2.727126 8.746989 7.179809 9.347770 8.597122 3.405089 1.103042 4.023482 2.185694 5.542961 6.519533 6.031606 2.116454 2.265087 3.666215 4.610520 4.711739 3.063735 3.697671 9.353402 6.828151 10.519701 10.438531 9.244488 3.652202 4.207343 1.766345 0.000000 3.020055 5.962657 10.728644 2.793884 6.614733 6.390663 8.153068 4.425306 4.504371 8.963581 7.509021 8.622184 5.444423 9.811865 6.800671 3.150758 10.266898 7.801519 10.049274 9.095018 2.181588 3.846262 1.103122 5.129456 6.435669 8.445069 8.546182 5.036588 4.265900 4.113623 5.637285 7.799570 6.496276 7.047314 11.004058 7.190256 11.680303 11.041676 9.479267 3.102806 2.495910 3.705146 4.288935 0.000000 4.177445 6.346001 11.732593 2.793025 7.308476 7.219221 8.763374 4.886705 4.933632 9.780344 8.502989 9.590759 6.199367 10.881926 6.854145 3.781084 11.127006 8.932208 11.229747 10.301306 2.204872 3.163651 1.106114 4.423777 7.316915 8.992729 8.984265 5.143550 4.334736 4.885706 6.472814 7.849477 6.286024 7.098702 11.794856 8.342342 12.720767 12.268601 10.746495 2.574590 3.106832 2.539395 3.706793 1.793761 0.000000 4.200206 7.485837 12.314397 3.468365 8.202750 7.846756 9.733927 5.686165 6.012695 10.559975 8.947868 10.149420 6.744302 11.327260 8.134205 4.275168 11.891681 9.110020 11.465453 10.401846 2.189772 4.291440 1.105765 5.270091 8.126613 10.076159 10.023014 6.078397 5.666763 5.787634 6.761189 9.174855 7.717443 8.260757 12.657003 8.369071 13.272078 12.444124 10.677063 2.524522 2.533854 3.870977 5.047975 1.790094 1.789238 0.000000 4.365684 5.213357 9.743248 2.831050 5.941372 5.327837 6.970452 3.285707 4.460706 7.893574 6.468292 7.587851 4.156654 8.836018 4.820529 3.304944 9.238029 6.855039 9.131509 8.200504 3.842432 2.198455 5.145530 1.104681 6.688319 7.626619 6.593197 2.441416 4.389951 5.273313 4.157419 5.811825 4.561819 4.199418 9.979471 6.320847 10.726206 10.162080 8.661136 3.681750 4.252392 3.106329 2.542961 5.609494 5.201053 5.943773 0.000000 4.707491 6.507052 11.291643 2.784385 7.326237 6.720940 8.503927 4.412973 5.477895 9.441106 7.873278 9.079530 5.443142 10.322018 6.277171 3.818997 10.812194 8.132805 10.528480 9.487492 3.108980 2.198196 4.388046 1.104759 7.920675 9.097659 8.230153 3.832823 5.205213 6.111567 5.338398 7.305940 5.844788 5.823128 11.571719 7.450103 12.280979 11.549929 9.842030 2.474557 3.646383 2.556108 3.107440 5.147646 4.425390 4.947289 1.785451 0.000000 5.556064 5.977082 11.112197 3.474884 7.010533 6.706478 7.989792 4.460755 5.216796 9.107122 7.978827 9.002084 5.623377 10.318559 5.403791 4.402348 10.448782 8.507503 10.738887 9.877438 4.265021 2.194376 5.271278 1.105850 7.727786 8.464922 7.571552 3.595058 4.761074 6.072711 5.803396 6.316239 4.791451 4.995419 11.081097 8.022657 12.108583 11.791146 10.391584 3.825875 5.006258 2.508129 2.533002 5.936440 4.984528 6.010994 1.791758 1.789354 0.000000 0.5141303 0.1204036 0.1065392 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= 280 282 282 282 282 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16077 LenP2D= 50045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.13D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 281 281 281 281 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1014.75976133689 -1014.77718748439 -0.017426147506 -1015.04868378174 -0.271496297346 -1014.24722893828 0.801454843457 -1015.14853623182 -0.901307293536 -1015.21528339760 -0.066747165782 -1015.22071231088 -0.005428913283 -1015.22099204334 -0.000279732461 -1015.22108959141 -0.000097548070 -1015.22109266780 -0.000003076386 -1015.22109245523 0.000000212575 -1015.22109260548 -0.000000150251 -1015.22109307037 -0.000000464890 -1015.22109343303 -0.000000362659 -1015.22109347630 -0.000000043276 -1015.22109347850 -0.000000002195 -1015.22109347874 -0.000000000246 -1015.22109347869 0.000000000054 -1015.22109347874 -0.000000000050 -1015.22109348 19 1.011570398231e+03 -6.510430061823e+03 2.409915010503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 2818572288 MDV= 1928067171 LenX= 1928067171 LenY= 1927982630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.52736912e-01 -1.03214481e+00 -9.66078713e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004572323 0.043362752 0.033757323 -0.000038663 -0.000115095 0.000901620 -0.031209804 0.011746537 -0.000978265 -0.007364934 -0.005256540 0.000475087 -0.008937027 -0.000018438 0.007761653 -0.012707420 -0.001826389 -0.006838280 0.007550080 0.001788015 -0.000985207 -0.006041788 0.003618600 -0.011652834 -0.004440525 -0.005005324 0.011644729 0.014140765 -0.014374757 0.005796683 0.010634275 -0.014224627 0.001285121 0.015960293 0.002389377 -0.000972823 0.001599988 -0.005827597 0.002669217 -0.020749258 0.014708989 0.000041806 -0.002486246 -0.008464317 -0.001648290 0.028491675 -0.024001616 -0.025808588 -0.001734849 -0.016368606 0.002540591 0.014645207 0.000442966 -0.001109682 -0.005321449 0.007765644 -0.000965615 -0.009739083 0.007398315 -0.001529537 -0.006797144 0.010286741 0.007645978 0.001096722 -0.001854002 -0.002611938 0.005254585 -0.001538731 0.006412592 0.004741237 -0.001023697 -0.009679822 -0.001487859 0.000731056 0.006765015 0.004424630 -0.005701831 0.003133484 0.005717344 -0.004937035 -0.005856694 0.008212952 -0.007874073 -0.006913857 0.004447604 -0.006232092 -0.003536191 -0.003543043 0.006248954 0.003170573 0.000988770 0.006142296 -0.000359912 -0.005633855 -0.002817207 -0.000863531 0.006759314 -0.000105703 0.002657889 -0.001553816 0.005465342 -0.012476849 -0.000500269 -0.005354646 0.001354816 0.005960109 0.002144288 0.000522772 -0.005873062 0.000964629 0.000304294 -0.006533538 0.004638019 -0.000146940 -0.000297017 0.005400776 -0.000862776 0.004038660 -0.000611559 -0.005921417 -0.003348365 0.005483048 -0.000239714 0.006252197 -0.001319415 0.002459488 -0.005103671 -0.005113664 0.003041778 -0.004479024 0.001233972 0.002830133 0.003767748 -0.006745280 -0.000284638 0.006030124 0.003715672 0.003399403 -0.006569631 0.001231929 -0.000816001 0.004204427 0.004940121 -0.001446386 0.002144958 -0.005135797 -0.006066254 0.043362752 0.008862724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1015.24316794870 -1015.24320759862 -0.000039649913 -1015.24320675844 0.000000840174 -1015.24320787852 -0.000001120077 -1015.24320792837 -0.000000049850 -1015.24320793821 -0.000000009846 -1015.24320793912 -0.000000000911 -1015.24320793923 -0.000000000110 -1015.24320793925 -0.000000000016 -1015.24320794 9 1.010087530041e+03 -6.443602649797e+03 2.377397390599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 2818572288 MDV= 1928067171 LenX= 1928067171 LenY= 1927982630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.715798 -14.036138 -14.023338 -13.987446 -9.984128 -9.943301 -9.929353 -9.927847 -9.925868 -9.925697 -9.920970 -9.910184 -9.909041 -9.899860 -9.898712 -9.898299 -9.898029 -9.897932 -9.893202 -9.892313 -9.889000 -9.885902 -9.885327 -9.884014 -0.930212 -0.887737 -0.844776 -0.843008 -0.766037 -0.730192 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57.403892 57.391727 57.395904 57.395018 57.400278 57.387036 80.072202 80.072722 80.070532 105.843308 1.010087530041D+03 PT5691.700S 2017-04-14T01:07:08.000+02:00 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 O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.224300 -0.035733 -0.376700 -0.107813 -0.240480 0.328246 -0.605176 -0.244638 -0.564736 0.390346 0.241571 -0.173526 -0.419489 0.238382 -0.699208 0.172256 -0.464922 -0.432416 -0.393903 -0.213811 -0.369495 -0.405561 -0.670612 -0.661994 0.252128 0.233174 0.236787 0.251227 0.228382 0.263628 0.245969 0.245960 0.222524 0.215051 0.266741 0.238179 0.300812 0.230637 0.221967 0.209627 0.256754 0.229075 0.238673 0.253894 0.204841 0.218108 0.229946 0.220945 0.218682 0.00000 -9.94330 -9.92935 -9.92785 -9.92587 -9.92570 -9.92097 -9.91018 -9.90904 -9.89986 -9.89871 -9.89830 -9.89803 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13251 0.85920 0.97063 0.86127 1.29605 1.04482 1.03757 0.44486 0.28117 0.34226 1.15937 0.83087 0.82771 0.75204 0.89706 1.04861 1.07077 0.04979 0.21434 0.19736 1.15913 0.83118 0.82542 0.72507 0.99242 0.96831 1.15605 0.15978 0.12558 0.46308 1.15922 0.83104 0.81971 0.71042 0.95498 1.00935 1.10498 0.04650 0.16393 0.33619 1.17437 0.81396 0.72439 0.64490 0.81402 0.84148 0.92886 0.02851 0.06795 0.19766 1.17439 0.81376 0.74970 0.41414 0.92074 0.87723 0.78367 -0.10593 -0.04413 0.11364 1.17423 0.81413 0.71935 0.68085 0.85479 0.89984 0.92908 0.12793 0.18174 0.22027 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0.90178 0.92944 0.76858 -0.04664 0.13388 0.25476 1.17432 0.81427 0.73448 0.62366 0.84788 0.89414 0.88981 0.10971 0.16425 0.09425 1.17432 0.81427 0.73409 0.63766 0.94251 0.83444 0.85583 0.18839 0.12949 0.07343 1.17426 0.81438 0.72704 0.67598 0.92080 0.91152 0.87267 0.22180 0.20333 0.14208 1.17426 0.81437 0.72705 0.67636 0.92552 0.92078 0.85857 0.23003 0.21187 0.11202 0.51272 0.23075 0.51136 0.25361 0.51232 0.25469 0.51471 0.24988 0.51782 0.25686 0.51347 0.22899 0.51526 0.24902 0.51564 0.23720 0.51375 0.26635 0.51096 0.28117 0.51537 0.22013 0.51652 0.25050 0.49503 0.20372 0.51499 0.25842 0.51636 0.26820 0.51680 0.28347 0.50842 0.23084 0.51503 0.26306 0.51812 0.25311 0.50876 0.23899 0.51095 0.28707 0.50915 0.27540 0.50995 0.26444 0.50998 0.26930 0.50893 0.27410 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 O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.270345 -0.047919 -0.406038 -0.136323 -0.236098 0.302796 -0.602216 -0.228409 -0.534949 0.384654 0.250335 -0.173280 -0.386177 0.234984 -0.680955 0.194025 -0.448386 -0.430463 -0.370667 -0.207069 -0.346782 -0.384433 -0.663858 -0.650822 0.256540 0.235029 0.232993 0.235405 0.225328 0.257543 0.235720 0.247164 0.219897 0.207870 0.264501 0.232987 0.301255 0.226592 0.215441 0.199724 0.260741 0.221915 0.228776 0.252251 0.201980 0.215442 0.225606 0.220724 0.216973 0.00000 1.55389158e-01 -1.23060057e+00 -8.59525925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3950 -3.1279 -2.1847 3.8357 -96.3335 -141.8075 -148.0833 -3.3630 -9.2704 -0.9828 32.4079 -13.0661 -19.3419 -3.3630 -9.2704 -0.9828 -142.0177 15.2620 13.4991 -45.8368 -13.2882 5.0747 -0.0357 -2.4806 -15.9655 3.8443 -8514.3038 -2162.6016 -816.4418 57.3340 -115.9108 -32.6191 -47.2125 62.7399 -35.8769 -2034.2698 -1999.5656 -540.4201 -25.0164 2.3271 10.8347 0 -1015.2432079 9.207E-9 2.884E-5 24.0945048,-9.7143016,-14.3802032,-2.500308,-6.8922855,-0.7307116 C01 [X(C20H25N3O1)] 0.1553892 -1.2306006 -0.8595259 @ 0.000002036 0.000076856 0.000011705 -0.000018844 -0.000033666 -0.000089248 -0.000011978 -0.000001649 -0.000030659 0.000015099 -0.000075064 0.000044500 -0.000016396 0.000039258 0.000058963 -0.000001081 0.000033731 -0.000032819 -0.000051138 0.000018617 -0.000021506 -0.000153392 -0.000044714 -0.000062634 0.000064564 -0.000013468 0.000077434 0.000006718 0.000010446 -0.000007059 0.000014906 -0.000032355 0.000007713 0.000007850 0.000012088 0.000025670 0.000030302 -0.000066059 0.000041162 -0.000022243 0.000013500 -0.000002300 -0.000001218 -0.000015703 0.000027042 0.000034267 0.000013809 -0.000018544 0.000041606 -0.000012802 0.000015527 0.000007034 0.000024371 -0.000012729 0.000050204 -0.000000744 -0.000006772 -0.000031905 -0.000028711 0.000008194 -0.000005095 0.000079539 0.000013731 -0.000013076 -0.000012358 -0.000048334 0.000011925 -0.000054651 0.000032072 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AuxInfo=1/0/N:23,24,15,21,22,20,18,19,13,7,17,9,10,8,11,6,14,5,12,16,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.3,19.3,20.3,24.1/rA:49O1NNNCC3CCCC3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s2s8;s7;s6;s10s11;s6s8;s3s12;s2;s1s4s8;s3s10;s11;s14;s18s19;s4;s4;s21;s22;s5;s7;s7;s8;s9;s9;s13;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000005761 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:23,24,15,21,22,20,18,19,13,7,17,9,10,8,11,6,14,5,12,16,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.3,19.3,20.3,24.1/rA:49O1NNNCC3CCCC3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s2s8;s7;s6;s10s11;s6s8;s3s12;s2;s1s4s8;s3s10;s11;s14;s18s19;s4;s4;s21;s22;s5;s7;s7;s8;s9;s9;s13;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14499.inp" -scrdir="/scratch/" chk=000005761-Freq.chk nprocshared=12 mem=21GB #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 000005761 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000393 0.000066 0.100652 0.024204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.401389e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2040.8745775528 290 676 290 87 87 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 49 49 49 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 0 298.2334999999998 AuxInfo=1/0/N:23,24,15,21,22,20,18,19,13,7,17,9,10,8,11,6,14,5,12,16,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.3,19.3,20.3,24.1/rA:49O1NNNCC3CCCC3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s2s8;s7;s6;s10s11;s6s8;s3s12;s2;s1s4s8;s3s10;s11;s14;s18s19;s4;s4;s21;s22;s5;s7;s7;s8;s9;s9;s13;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.560081 0.000000 8.297130 6.079579 0.000000 2.323719 4.677347 9.655555 0.000000 4.692499 1.491605 4.667301 5.433372 0.000000 3.901283 2.544435 4.690779 4.972915 1.558377 0.000000 6.212983 2.522984 3.780571 6.861862 1.561742 2.623166 0.000000 2.448168 2.529572 7.214295 2.517680 3.015333 2.547699 4.398614 0.000000 3.305659 1.476378 7.063161 3.321203 2.438885 2.833944 3.832500 1.573443 0.000000 6.739370 3.835549 2.285588 7.770135 2.508151 2.951775 1.507849 5.276936 4.944817 0.000000 4.815661 3.883917 3.622238 6.223422 2.576891 1.485663 3.029332 3.925513 4.284343 2.561300 0.000000 6.098832 4.266469 2.259248 7.421529 2.809912 2.460827 2.531097 5.005498 5.037876 1.437257 1.416920 0.000000 2.812314 2.866563 5.988372 3.755480 2.544887 1.365565 3.807001 1.518738 2.509034 4.302348 2.507766 3.732880 0.000000 7.212691 5.677159 1.402603 8.704742 4.208220 3.808181 3.745377 6.349898 6.435734 2.334496 2.500845 1.426596 4.992331 0.000000 5.433413 1.479174 6.598634 5.048140 2.524216 3.330955 2.925496 3.060717 2.460391 4.346695 4.602741 4.906396 3.509908 6.290527 0.000000 1.275375 3.864967 8.361683 1.394746 4.325508 3.713671 5.806991 1.536829 2.554296 6.570046 4.901077 6.124405 2.511381 7.375144 4.497893 0.000000 8.050623 5.132080 1.415745 9.157579 3.855521 4.300318 2.679606 6.668311 6.292049 1.392563 3.648456 2.266586 5.653535 2.300586 5.568173 7.942629 0.000000 4.913969 5.134240 4.191967 6.595796 3.917807 2.605782 4.436279 4.614156 5.269171 3.785471 1.416197 2.405606 3.109945 2.824193 5.851659 5.261647 4.628920 0.000000 7.294993 6.612636 2.588181 8.985845 5.163032 4.395745 4.976782 6.812791 7.144885 3.670671 2.917554 2.464685 5.341496 1.413337 7.267915 7.633760 3.697953 2.496181 0.000000 6.233077 6.344518 3.781899 8.002574 5.003301 3.884065 5.211511 6.033018 6.608821 4.192411 2.470012 2.771023 4.527397 2.408332 7.040277 6.665126 4.631542 1.425728 1.416856 0.000000 2.753353 6.035739 10.807991 1.484606 6.717138 6.178787 8.202178 3.878443 4.610297 9.027006 7.311670 8.571819 4.940940 9.784507 6.507688 2.467243 10.398615 7.492875 9.930956 8.846549 0.000000 3.705725 4.724189 10.136908 1.479985 5.754164 5.508137 7.012340 2.980076 3.584381 8.105192 6.866870 7.951040 4.382506 9.301402 4.684074 2.552264 9.492079 7.414428 9.721671 8.836712 2.526378 0.000000 3.442186 6.399712 11.389288 2.517164 7.168733 6.881900 8.684936 4.662337 4.930507 9.564253 8.054815 9.221398 5.803821 10.446649 7.033192 3.328676 10.907183 8.330418 10.670836 9.664088 1.543353 3.363368 0.000000 4.525490 5.570400 10.549193 2.526684 6.477020 6.015351 7.589179 3.697280 4.651514 8.610194 7.252664 8.372012 4.826750 9.665672 5.233619 3.433422 9.977704 7.679555 9.997635 9.059774 3.341102 1.545966 4.513820 0.000000 4.711545 2.094364 4.684846 5.733820 1.112619 2.138840 2.149439 3.523701 2.721019 2.752658 2.874253 3.008035 3.087355 4.263645 3.406455 4.572070 3.940196 4.091611 5.188147 5.077037 6.878239 6.232243 7.135651 7.130101 0.000000 6.831060 2.741577 4.274784 7.362002 2.181079 3.549637 1.105610 5.017799 4.133053 2.190932 4.031534 3.429230 4.661753 4.504084 3.144396 6.390021 2.983555 5.431283 5.811455 6.156591 8.692313 7.435712 9.014940 8.138570 2.434929 0.000000 6.551031 2.766713 4.233448 6.927746 2.195604 2.960794 1.107902 4.479947 4.111176 2.140521 3.429830 3.038117 3.956661 4.202110 2.582724 5.984494 3.163533 4.781776 5.382992 5.578318 8.341178 6.890596 8.955216 7.276381 3.073939 1.782969 0.000000 3.293899 2.837586 7.651771 2.656466 3.529739 3.129600 4.675327 1.110093 2.191162 5.663172 4.479388 5.490153 2.157653 6.841945 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4.115453 3.398074 4.126506 4.975759 4.969612 4.370519 6.266074 1.102703 5.572252 5.170360 6.312736 7.385866 7.364914 7.598733 5.738524 8.070433 6.242945 3.695390 2.636994 2.183345 3.868254 3.601070 4.207116 5.367921 0.000000 5.579890 2.105640 7.687787 4.758574 3.445841 4.210761 3.974124 3.277251 2.591905 5.422724 5.575258 5.971407 4.126196 7.369342 1.105612 4.506862 6.633137 6.764619 8.316710 8.014646 6.185150 4.142059 6.619137 4.767137 4.187051 4.043978 3.657952 2.858905 2.335415 3.597488 5.087971 1.777170 0.000000 5.342569 2.192924 6.537032 4.947096 2.835260 3.136509 3.193463 2.907905 2.909093 4.412485 4.319396 4.755182 3.157412 6.102305 1.116587 4.384999 5.653088 5.447673 6.960145 6.640765 6.429255 4.565558 7.185632 4.805278 3.877550 3.713273 2.601152 2.383835 3.263038 3.905626 4.000219 1.794722 1.799691 0.000000 8.941114 5.643991 2.180947 9.929521 4.527684 5.204643 3.174749 7.444144 6.914580 2.256816 4.694536 3.338981 6.552153 3.322842 5.972420 8.766476 1.088627 5.715390 4.683516 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10.797388 11.680066 11.045528 6.196137 6.705413 6.325923 8.425777 9.327706 8.051095 6.273211 8.386468 9.380595 8.008026 5.153725 4.360344 2.989050 0.000000 6.592079 7.283689 4.720400 8.454410 5.995184 4.773138 6.290211 6.700241 7.411349 5.287884 3.449732 3.867053 5.211764 3.403589 7.983454 7.148956 5.676055 2.174775 2.166821 1.096220 9.164380 9.373004 10.024731 9.524384 6.042986 7.241799 6.631732 7.262079 8.497988 7.221580 4.695405 8.369852 8.920761 7.529683 6.722617 2.477996 5.137678 2.500979 0.000000 3.726627 6.774275 11.632829 2.109964 7.532049 6.964892 8.961784 4.583930 5.406176 9.829008 8.104815 9.380636 5.674339 10.600267 7.050696 3.306792 11.212595 8.261220 10.729024 9.615105 1.106655 2.597537 2.193585 3.005205 7.795093 9.470699 8.991845 4.582485 5.114296 5.611972 5.564139 8.141584 6.637702 6.883347 12.013249 7.479476 12.619153 11.739030 9.900163 0.000000 2.349204 6.361997 10.585191 2.099122 6.812854 6.070475 8.317738 4.056266 4.963155 8.974791 7.031608 8.356785 4.816571 9.471980 6.949682 2.541313 10.317159 7.015128 9.471190 8.303937 1.102946 3.378658 2.176208 3.981880 6.921432 8.896276 8.510358 4.437067 4.996821 4.895890 4.563348 8.041534 6.785632 6.792805 11.190617 6.171316 11.536040 10.437207 8.511966 1.792343 0.000000 4.383646 5.458504 11.087530 2.099456 6.594286 6.477403 7.860688 3.940727 4.280033 9.012761 7.862249 8.920509 5.391423 10.284786 5.435962 3.359368 10.392904 8.425477 10.729452 9.849766 2.599452 1.106968 3.039789 2.182743 6.983412 8.180573 7.775219 3.633289 3.590861 4.802575 5.717087 6.441906 4.741023 5.454394 11.029760 7.907127 12.103638 11.807543 10.380440 2.479011 3.643434 0.000000 3.975512 3.837995 9.503155 2.125975 5.013042 5.008044 6.179090 2.603802 2.865440 7.378448 6.442452 7.390553 4.072663 8.784045 3.688246 2.727126 8.746989 7.179809 9.347769 8.597122 3.405090 1.103043 4.023482 2.185694 5.542961 6.519533 6.031606 2.116453 2.265086 3.666214 4.610520 4.711739 3.063734 3.697670 9.353401 6.828151 10.519701 10.438531 9.244488 3.652202 4.207344 1.766345 0.000000 3.020055 5.962657 10.728644 2.793884 6.614732 6.390663 8.153068 4.425306 4.504370 8.963581 7.509020 8.622184 5.444423 9.811865 6.800671 3.150757 10.266898 7.801519 10.049273 9.095018 2.181589 3.846262 1.103123 5.129457 6.435669 8.445069 8.546183 5.036588 4.265901 4.113623 5.637285 7.799571 6.496276 7.047314 11.004058 7.190255 11.680303 11.041676 9.479267 3.102806 2.495911 3.705147 4.288935 0.000000 4.177445 6.346001 11.732592 2.793024 7.308475 7.219221 8.763374 4.886705 4.933631 9.780344 8.502989 9.590758 6.199367 10.881926 6.854145 3.781084 11.127006 8.932207 11.229747 10.301306 2.204872 3.163650 1.106114 4.423776 7.316915 8.992729 8.984266 5.143550 4.334736 4.885706 6.472813 7.849477 6.286023 7.098702 11.794856 8.342342 12.720767 12.268601 10.746495 2.574589 3.106832 2.539395 3.706793 1.793762 0.000000 4.200206 7.485837 12.314398 3.468366 8.202750 7.846757 9.733928 5.686166 6.012695 10.559975 8.947868 10.149420 6.744302 11.327261 8.134206 4.275168 11.891681 9.110020 11.465453 10.401846 2.189773 4.291440 1.105765 5.270091 8.126612 10.076159 10.023015 6.078397 5.666764 5.787634 6.761189 9.174855 7.717443 8.260758 12.657003 8.369072 13.272078 12.444125 10.677064 2.524522 2.533855 3.870977 5.047976 1.790095 1.789238 0.000000 4.365683 5.213356 9.743248 2.831050 5.941372 5.327837 6.970452 3.285707 4.460706 7.893574 6.468292 7.587851 4.156654 8.836018 4.820528 3.304944 9.238028 6.855038 9.131508 8.200504 3.842432 2.198456 5.145530 1.104682 6.688318 7.626619 6.593197 2.441415 4.389950 5.273312 4.157418 5.811824 4.561819 4.199418 9.979470 6.320846 10.726206 10.162080 8.661137 3.681750 4.252392 3.106329 2.542962 5.609495 5.201053 5.943774 0.000000 4.707491 6.507052 11.291644 2.784385 7.326237 6.720941 8.503927 4.412973 5.477895 9.441106 7.873278 9.079530 5.443142 10.322018 6.277171 3.818997 10.812194 8.132805 10.528480 9.487492 3.108980 2.198196 4.388046 1.104759 7.920675 9.097659 8.230153 3.832822 5.205213 6.111567 5.338398 7.305940 5.844788 5.823128 11.571719 7.450104 12.280979 11.549929 9.842031 2.474557 3.646383 2.556108 3.107440 5.147646 4.425389 4.947289 1.785452 0.000000 5.556064 5.977082 11.112197 3.474884 7.010533 6.706479 7.989792 4.460755 5.216796 9.107122 7.978827 9.002084 5.623377 10.318559 5.403790 4.402348 10.448782 8.507503 10.738887 9.877438 4.265021 2.194376 5.271278 1.105850 7.727786 8.464922 7.571552 3.595058 4.761074 6.072711 5.803396 6.316239 4.791450 4.995419 11.081097 8.022657 12.108584 11.791146 10.391585 3.825876 5.006258 2.508128 2.533002 5.936441 4.984528 6.010994 1.791758 1.789354 0.000000 C20H25N3O 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 0 298.2334999999998 AuxInfo=1/0/N:23,24,15,21,22,20,18,19,13,7,17,9,10,8,11,6,14,5,12,16,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.3,19.3,20.3,24.1/rA:49O1NNNCC3CCCC3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s2s8;s7;s6;s10s11;s6s8;s3s12;s2;s1s4s8;s3s10;s11;s14;s18s19;s4;s4;s21;s22;s5;s7;s7;s8;s9;s9;s13;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5141304 0.1204036 0.1065392 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= 18915 NPrTT= 95845 LenC2= 16077 LenP2D= 50045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.13D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1014.80789832227 -1014.76149820929 0.046400112976 -1015.05759451719 -0.296096307905 -1015.03214331266 0.025451204539 -1015.20932630726 -0.177182994604 -1015.23996574392 -0.030639436663 -1015.24246557760 -0.002499833679 -1015.24311175652 -0.000646178917 -1015.24315748011 -0.000045723591 -1015.24316352419 -0.000006044081 -1015.24323738437 -0.000073860176 -1015.24323785954 -0.000000475177 -1015.24323776436 0.000000095185 -1015.24323825342 -0.000000489056 -1015.24323828234 -0.000000028924 -1015.24323828485 -0.000000002508 -1015.24323828501 -0.000000000161 -1015.24323828503 -0.000000000024 -1015.24323828505 -0.000000000015 -1015.24323829 19 1.010087351353e+03 -6.443602623774e+03 2.377397456584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902827702. IVT= 276652 IEndB= 276652 NGot= 2818572288 MDV= 1928065527 LenX= 1928065527 LenY= 1927980986 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565422. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 7.55D+02 1.96D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.21D+02 2.71D+00. 147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 9.70D-01 6.35D-02. 147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.81D-04 1.08D-03. 90 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 5.84D-08 1.62D-05. 7 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 6.04D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 2.36D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 687 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.153 2.245 243.494 12.170 -8.006 152.312 610.847 -7.042 480.657 49.141 -23.353 261.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5361.700S 2017-04-14T01:14:51.000+02:00 -18.71580 -14.03614 -14.02334 -13.98746 -9.98413 -9.94330 -9.92936 -9.92785 -9.92587 -9.92570 -9.92097 -9.91019 -9.90904 -9.89986 -9.89870 -9.89830 -9.89803 -9.89793 -9.89320 -9.89231 -9.88899 -9.88590 -9.88533 -9.88402 -0.93021 -0.88774 -0.84478 -0.84301 -0.76604 -0.73019 -0.72228 -0.70028 -0.68964 -0.66957 -0.66384 -0.65123 -0.62990 -0.61777 -0.58569 -0.57995 -0.57101 -0.54891 -0.53586 -0.52451 -0.49594 -0.48149 -0.47398 -0.45934 -0.44502 -0.44013 -0.43216 -0.42453 -0.41531 -0.41250 -0.39678 -0.39268 -0.38795 -0.38555 -0.37676 -0.37219 -0.36908 -0.36135 -0.35851 -0.35500 -0.34722 -0.34050 -0.33559 -0.33379 -0.33006 -0.32682 -0.32144 -0.31548 -0.31197 -0.30813 -0.30552 -0.29975 -0.29448 -0.28848 -0.28369 -0.27557 -0.24768 -0.20360 -0.19619 -0.19134 -0.18799 -0.16364 -0.15687 -0.05262 -0.01458 -0.01313 0.02354 0.03627 0.05496 0.06094 0.07479 0.08615 0.09110 0.09477 0.10241 0.10610 0.11015 0.11174 0.11566 0.11882 0.12434 0.12778 0.13276 0.13450 0.13936 0.14766 0.15222 0.15351 0.15479 0.15914 0.16494 0.16880 0.17079 0.17363 0.17812 0.17914 0.18591 0.19125 0.19538 0.19690 0.20161 0.20798 0.20934 0.21983 0.22007 0.22531 0.23096 0.23163 0.23725 0.24225 0.24898 0.25508 0.26388 0.26791 0.27354 0.27847 0.28067 0.28632 0.28884 0.29319 0.29623 0.29905 0.30741 0.31279 0.32482 0.32666 0.32740 0.33821 0.34381 0.35144 0.35508 0.35876 0.36401 0.36474 0.36919 0.37308 0.38048 0.38152 0.38296 0.39127 0.39581 0.40365 0.40739 0.41051 0.41056 0.41817 0.41991 0.42906 0.43354 0.44387 0.45453 0.45606 0.46229 0.47509 0.47883 0.47993 0.49460 0.50672 0.51623 0.52125 0.52685 0.53876 0.53961 0.55104 0.56019 0.56082 0.58086 0.59220 0.59494 0.60549 0.61015 0.62172 0.62833 0.63416 0.64901 0.65639 0.68520 0.69151 0.70256 0.72557 0.73572 0.76883 0.78232 0.80141 0.81966 0.82401 0.83741 0.85975 0.86149 0.87594 0.87932 0.88524 0.88755 0.89546 0.92287 0.92881 0.94147 0.94993 0.95747 0.96799 0.97644 0.98552 0.99522 1.00214 1.00843 1.02257 1.03651 1.04749 1.05618 1.07624 1.07731 1.09148 1.09560 1.09865 1.11315 1.11517 1.13282 1.14400 1.14989 1.15318 1.17653 1.18155 1.19105 1.20197 1.21018 1.22283 1.23201 1.24894 1.25848 1.27768 1.30012 1.36820 1.38611 1.40010 1.43097 1.44073 1.46738 1.47722 1.50028 1.54405 1.63010 1.74479 22.32454 22.47329 22.50774 22.52688 22.53368 22.56310 22.57541 22.59799 22.61863 22.62670 22.64110 22.64879 22.65456 22.68821 22.69870 22.70362 22.74875 22.77369 22.80048 22.83750 31.50031 31.53387 31.57426 41.58941 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 O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.270312 -0.047937 -0.406005 -0.136182 -0.236237 0.302747 -0.601975 -0.228419 -0.534880 0.384561 0.250302 -0.173138 -0.386248 0.234887 -0.681007 0.193866 -0.448375 -0.430449 -0.370638 -0.207063 -0.346870 -0.384404 -0.663878 -0.650837 0.256531 0.234993 0.232963 0.235412 0.225364 0.257543 0.235725 0.247169 0.219912 0.207889 0.264507 0.232988 0.301253 0.226598 0.215443 0.199734 0.260786 0.221901 0.228789 0.252263 0.201995 0.215446 0.225609 0.220708 0.216971 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 O N N N C C C C C C C C C C C C C C C C C C C C -0.270312 -0.047937 -0.104752 -0.136182 0.020294 0.302747 -0.134019 0.006993 -0.051973 0.384561 0.250302 -0.173138 -0.150523 0.234887 -0.006038 0.193866 -0.183867 -0.197460 -0.144040 0.008380 0.113650 0.066286 0.005826 0.012451 0.00000 1.58822490e-01 1.28950087e+00 7.67634285e-01 3.52152889e+02 2.24499456e+00 2.43493629e+02 1.21695579e+01 -8.00566593e+00 1.52311986e+02 -9.6095 -0.0008 -0.0006 -0.0004 2.4665 7.2810 25.5606 28.9382 42.3322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5234 28.9143 42.2258 55.4521 67.7842 79.9791 94.4633 120.4286 155.1963 166.3133 185.8239 198.3781 213.3232 216.8001 223.1976 235.7899 253.7709 282.6670 295.4198 319.7781 322.8345 326.7774 362.2197 386.5624 419.7674 422.1955 459.1736 473.9290 491.7574 494.8410 503.2996 521.8712 548.9910 567.7421 593.3265 598.7806 616.3161 625.3294 648.2399 683.8492 726.2389 737.7376 749.2277 767.9993 776.1967 777.8745 792.3384 804.5131 808.2514 828.1510 848.0376 859.7724 883.8031 914.2945 927.9111 946.6458 955.7206 982.5633 991.7393 1019.7300 1023.3010 1041.1332 1065.7421 1069.5333 1080.3304 1080.8078 1092.7914 1094.9049 1104.5836 1109.3485 1115.6431 1121.2833 1142.2567 1176.7492 1186.1131 1195.5830 1211.6130 1231.2099 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