Gaussian 09 GINC-KIMIK2064 CBGUSER 000005663 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 370.25309999999973 0 1 AuxInfo=1/0/N:29,28,24,15,18,20,26,19,8,9,10,11,14,23,13,21,12,17,27,25,22,16,7,5,6,2,1,4,3/E:(9,10)(11,12)/CRV:3.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:54O1O1OONNNCCCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;;s12s13;s13;s1s6;s7s13;s12;s15;s17s18;s16;s2s7s19;s21;s21;s3s23;s24;s4s25s26;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s15;s18;s19;s19;s20;s7;s23;s24;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18516.inp" -scrdir="/scratch/" chk=000005663.chk nprocshared=4 mem=3GB #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 000005663 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 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 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 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 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 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 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 15 16 17 18 18 19 19 19 20 21 21 23 23 24 24 25 26 26 28 28 28 29 29 29 16 22 25 28 27 29 8 9 12 10 11 16 17 22 45 10 30 31 11 32 33 34 35 36 37 14 18 14 15 17 38 19 39 40 21 20 20 41 22 42 43 44 23 24 25 46 26 47 27 27 48 49 50 51 52 53 54 1.2304 1.231 1.3622 1.4263 1.3622 1.4263 1.4653 1.4657 1.3927 1.4664 1.4601 1.3987 1.4064 1.3817 1.0162 1.5289 1.0969 1.0969 1.5268 1.0968 1.0969 1.0969 1.0929 1.0972 1.0953 1.3956 1.3948 1.3988 1.5015 1.4007 1.0873 1.5213 1.0969 1.096 1.4722 1.3968 1.3947 1.0866 1.5162 1.0971 1.0954 1.0868 1.392 1.3921 1.395 1.0873 1.3947 1.0867 1.3949 1.3948 1.0868 1.0946 1.0946 1.0934 1.0945 1.0934 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|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 25 27 8 8 9 10 10 11 17 17 22 5 5 5 10 10 30 5 5 5 11 11 32 6 6 6 8 8 34 6 6 6 9 9 36 5 5 14 14 14 15 12 12 13 13 13 13 19 19 39 1 1 6 7 7 13 12 12 20 15 15 15 22 22 42 17 17 18 16 16 23 2 2 7 21 21 25 21 21 26 3 3 23 24 24 27 4 4 25 3 3 3 49 49 50 4 4 4 52 52 53 3 4 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 29 9 12 12 11 16 16 22 45 45 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 14 18 18 15 17 17 13 38 38 19 39 40 39 40 40 6 21 21 13 20 20 20 41 41 22 42 43 42 43 43 18 44 44 23 24 24 7 19 19 25 46 46 26 47 47 23 27 27 27 48 48 25 26 26 49 50 51 50 51 51 52 53 54 53 54 54 117.0344 117.0256 118.1605 121.0086 120.8262 116.3928 124.6274 118.922 123.7753 117.8219 118.4022 110.7223 109.2959 111.0301 109.8535 107.7714 108.1178 110.6394 109.2968 110.9196 109.8219 107.9246 108.1934 112.4181 106.4963 110.7039 110.1891 109.4093 107.4763 112.2354 106.7773 109.8402 110.399 110.1495 107.2686 119.933 119.9295 120.1351 121.1324 119.36 119.3249 120.1726 121.1887 118.6255 110.8806 108.2719 110.6511 109.9868 109.147 107.8494 125.1519 116.6229 118.225 120.0547 119.4447 120.486 120.1157 121.8071 118.0711 112.9325 110.2623 109.6672 107.1002 108.9253 107.7949 119.72 120.8437 119.4329 119.8018 119.7828 120.4153 122.9842 121.2686 115.5513 119.7876 120.3441 119.8684 119.7898 120.7394 119.4708 119.4747 120.5269 119.9984 120.0093 119.5975 120.3932 120.5405 119.4599 119.9996 110.5052 110.6078 108.2605 110.0874 108.6639 108.653 110.6209 108.253 110.5024 108.6474 110.0955 108.6579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 25 25 25 29 29 27 27 27 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 16 16 16 10 10 10 16 16 16 10 10 11 11 22 22 45 45 17 17 45 45 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 18 18 5 5 14 14 15 15 17 17 14 14 14 17 17 17 14 14 15 15 13 13 13 39 39 39 40 40 40 1 1 6 6 7 7 13 13 12 12 41 41 15 15 42 42 43 43 16 16 24 24 16 16 23 23 21 21 46 46 21 21 47 47 3 3 23 23 24 24 48 48 3 3 3 3 3 4 4 4 4 4 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 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 28 28 28 27 27 29 29 29 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 18 18 18 18 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 23 27 49 50 51 25 26 52 53 54 10 30 31 10 30 31 11 32 33 11 32 33 14 18 14 18 8 34 35 8 34 35 9 36 37 9 36 37 1 21 1 21 13 20 13 20 2 19 2 19 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 13 38 13 38 20 41 20 41 12 38 12 38 19 39 40 19 39 40 7 20 7 20 22 42 43 22 42 43 22 42 43 23 24 23 24 18 44 18 44 17 44 17 44 2 7 2 7 2 7 25 46 25 46 26 47 26 47 3 27 3 27 27 48 27 48 4 26 4 26 4 25 4 25 -89.9906 90.0016 61.2871 -60.8796 -179.8196 90.0029 -89.9921 -60.6527 -179.5889 61.5313 28.1568 -92.986 147.831 -152.6296 86.2276 -32.9554 25.3172 -95.734 145.0569 -153.8979 85.0509 -34.1582 -29.4422 149.999 149.7505 -30.8084 24.9691 -95.7968 147.6676 -152.226 87.0081 -29.5275 29.8122 -91.2889 152.7095 -152.8246 86.0743 -29.9273 179.9998 -0.1999 2.8705 -177.3293 8.9762 -172.4077 -170.7427 7.8734 -175.9021 9.1327 3.8153 -171.1499 -55.1368 63.4814 -178.5615 65.6757 -175.7061 -57.749 -176.7487 -58.1304 59.8267 -56.2383 62.7568 -178.9611 64.5012 -176.5037 -58.2216 -177.7617 -58.7666 59.5156 178.528 -2.809 -0.912 177.751 -179.2033 -0.1197 0.2367 179.3203 175.6962 -3.0007 0.6414 -178.0556 152.9707 -86.2849 31.7102 -31.9727 88.7716 -153.2332 178.9017 0.3002 3.7565 -174.845 48.0965 -71.674 169.7781 -71.6272 168.6024 50.0544 170.2385 50.468 -68.0799 -90.2704 89.8123 89.9123 -90.0051 -179.5805 1.1001 -0.9705 179.71 0.7004 -179.9705 -178.417 0.9121 146.8815 -38.0592 -91.5451 83.5142 24.7824 -160.1583 -179.9257 0.0848 -0.0088 -179.9984 179.9187 -0.0085 0.0018 -179.9253 179.9942 0.0019 -0.0162 179.9915 0.0121 -179.9364 179.9402 -0.0083 0.0247 -179.9803 -179.9831 0.0119 179.9761 -0.0189 -0.0758 179.9291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 324 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 54 54 54 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= 25200 NPrTT= 128955 LenC2= 18451 LenP2D= 55920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.36D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00395 0.00708 0.00743 0.00827 0.00922 0.00959 0.01071 0.01329 0.01374 0.01438 0.01521 0.01653 0.01771 0.01801 0.01850 0.01974 0.02042 0.02087 0.02128 0.02136 0.02146 0.02152 0.02157 0.02162 0.02171 0.02178 0.02182 0.02189 0.02255 0.02282 0.02330 0.02900 0.02998 0.03662 0.03779 0.03865 0.04334 0.04620 0.04886 0.05252 0.05556 0.05570 0.05759 0.06048 0.06154 0.06211 0.08367 0.09030 0.09088 0.09165 0.09182 0.09258 0.09284 0.09509 0.09646 0.10195 0.10272 0.10726 0.10773 0.10828 0.11999 0.12687 0.14546 0.15647 0.15893 0.15976 0.15993 0.15998 0.16002 0.16005 0.16025 0.16071 0.16081 0.16153 0.16275 0.19520 0.20151 0.21073 0.21726 0.22068 0.22175 0.22500 0.22703 0.22855 0.23642 0.23748 0.23977 0.24377 0.24623 0.24801 0.24947 0.24975 0.24996 0.25376 0.25558 0.27436 0.28493 0.29004 0.29171 0.29941 0.31344 0.33126 0.33221 0.33907 0.34008 0.34017 0.34020 0.34029 0.34039 0.34055 0.34081 0.34134 0.34203 0.34221 0.34277 0.34293 0.34308 0.34411 0.34423 0.34427 0.34467 0.34625 0.35127 0.35148 0.35182 0.35188 0.35195 0.35363 0.35764 0.35944 0.37616 0.38031 0.40401 0.41517 0.41635 0.42351 0.42506 0.43176 0.43254 0.44959 0.45277 0.46000 0.46269 0.46512 0.46634 0.46798 0.47353 0.47643 0.48540 0.49435 0.51389 0.52260 0.53100 0.84507 0.90790 RFO step: Lambda=-4.04956096D-08. 1 2 0.00057247 0.00000017 0.00000027 0.00000026 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 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 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 2.41111 2.39403 2.67280 2.80100 2.66471 2.80562 2.78277 2.78788 2.65467 2.79981 2.80635 2.63683 2.69446 2.63528 1.93509 2.91671 2.10263 2.09146 2.90565 2.10307 2.09015 2.09558 2.08304 2.09463 2.08521 2.70266 2.69958 2.65828 2.87469 2.68560 2.06995 2.92417 2.09774 2.08772 2.84591 2.66944 2.66058 2.06658 2.89322 2.09533 2.08288 2.07315 2.67784 2.68293 2.65892 2.06771 2.66374 2.06863 2.69910 2.66816 2.06820 2.09076 2.08849 2.07943 2.08652 2.07922 2.09003 1.99858 2.01121 2.03970 2.12225 2.12110 2.02569 2.19605 2.03419 2.18537 2.07590 2.01993 1.92663 1.95846 1.90861 1.91389 1.87842 1.87541 1.93807 1.95179 1.90662 1.91808 1.87549 1.87094 1.93274 1.93724 1.90999 1.89301 1.90863 1.88129 1.93814 1.92052 1.89400 1.92238 1.92706 1.85997 2.11582 2.11562 2.05174 2.14312 2.08679 2.05227 2.12546 2.09698 2.05990 1.93663 1.90599 1.93515 1.89838 1.92358 1.86220 2.09732 2.10616 2.07948 2.07945 2.11679 2.08678 2.10879 2.10343 2.07028 1.96374 1.91918 1.95329 1.87525 1.87411 1.87427 2.10667 2.09486 2.08151 2.05137 2.15008 2.07823 2.12042 2.16362 1.99884 2.10929 2.09343 2.08044 2.10009 2.09969 2.08198 2.06600 2.12588 2.09026 2.10358 2.11865 2.06070 2.13898 2.06014 2.08357 1.91967 1.93903 1.83935 1.91720 1.91758 1.92976 1.93924 1.83705 1.91552 1.93408 1.91701 1.91962 -2.04355 1.14748 1.11642 -1.01014 -3.10076 1.07212 -2.10400 -0.98592 -3.08045 1.13771 0.49018 -1.65035 2.55361 -2.63468 1.50797 -0.57126 0.49914 -1.65036 2.56461 -2.65916 1.47452 -0.59369 -0.26154 2.88214 2.89756 -0.24195 0.53012 -1.57353 2.63542 -2.35294 1.82659 -0.24764 0.45830 -1.67479 2.57947 -2.91715 1.23294 -0.79598 2.81811 -0.34646 -0.06384 3.05479 0.30225 -2.85952 -2.90994 0.21148 3.11758 0.00141 0.04456 -3.07160 -1.03686 1.09290 3.14022 1.12954 -3.02388 -0.97656 -3.11869 -0.98892 1.05839 -1.00694 1.12507 -3.10865 1.16183 -2.98935 -0.93988 -3.09113 -0.95912 1.09035 3.14063 -0.04608 -0.00298 3.09350 -3.13361 -0.03233 0.01000 3.11128 3.08112 -0.01627 -0.01106 -3.10845 2.56701 -1.62374 0.42330 -0.62307 1.46937 -2.76678 3.13995 0.01817 0.04521 -3.07656 0.89544 -1.19410 3.00756 -1.20152 2.99213 0.91060 3.04583 0.95629 -1.12524 -0.62080 2.42999 2.54388 -0.68851 -3.13269 0.02782 -0.01135 -3.13403 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-0.00006 0.00001 0.00001 -0.00003 0.00007 -0.00009 0.00003 0.00003 0.00013 0.00003 -0.00010 -0.00006 -0.00002 0.00007 0.00007 0.00005 -0.00007 -0.00008 -0.00004 -0.00077 -0.00065 0.00043 0.00046 0.00040 -0.00025 -0.00008 0.00037 0.00037 0.00035 -0.00068 -0.00060 -0.00062 0.00042 0.00049 0.00047 0.00073 0.00064 0.00067 -0.00036 -0.00045 -0.00042 -0.00042 -0.00032 0.00072 0.00082 0.00058 0.00055 0.00056 0.00011 0.00009 0.00010 -0.00054 -0.00053 -0.00051 -0.00012 -0.00011 -0.00009 0.00013 0.00007 -0.00033 -0.00038 -0.00032 -0.00034 0.00010 0.00008 0.00013 0.00042 -0.00028 0.00001 0.00003 0.00005 0.00003 -0.00006 -0.00004 -0.00006 -0.00005 -0.00003 -0.00005 -0.00010 -0.00019 -0.00006 -0.00008 -0.00016 -0.00003 -0.00005 -0.00013 0.00000 0.00014 0.00010 0.00004 0.00000 -0.00013 -0.00018 -0.00003 -0.00008 0.00002 0.00005 0.00001 0.00005 0.00031 0.00042 0.00035 0.00032 0.00043 0.00035 -0.00008 -0.00007 -0.00008 -0.00007 -0.00021 -0.00023 -0.00017 -0.00029 -0.00031 -0.00024 -0.00024 -0.00026 -0.00020 0.00030 0.00045 0.00035 0.00050 0.00009 0.00005 0.00007 0.00004 -0.00002 0.00001 0.00002 0.00006 0.00015 -0.00015 0.00014 -0.00016 0.00013 -0.00017 0.00009 0.00006 -0.00005 -0.00009 -0.00003 -0.00012 0.00012 0.00002 -0.00001 -0.00012 0.00003 -0.00008 -0.00001 -0.00012 0.00009 -0.00003 0.00028 0.00010 0.00040 0.00023 -0.00034 -0.00017 -0.00023 -0.00006 2.41122 2.39408 2.67281 2.80087 2.66482 2.80545 2.78283 2.78789 2.65461 2.79979 2.80645 2.63671 2.69442 2.63523 1.93509 2.91672 2.10261 2.09146 2.90560 2.10306 2.09013 2.09559 2.08301 2.09461 2.08520 2.70268 2.69961 2.65828 2.87469 2.68560 2.06995 2.92414 2.09774 2.08773 2.84586 2.66944 2.66054 2.06658 2.89316 2.09533 2.08287 2.07315 2.67791 2.68286 2.65890 2.06769 2.66375 2.06864 2.69911 2.66811 2.06820 2.09077 2.08848 2.07944 2.08654 2.07922 2.09005 1.99878 2.01114 2.03967 2.12230 2.12107 2.02568 2.19612 2.03423 2.18538 2.07596 2.01989 1.92665 1.95840 1.90867 1.91385 1.87843 1.87544 1.93806 1.95177 1.90659 1.91817 1.87546 1.87094 1.93273 1.93725 1.91000 1.89304 1.90862 1.88128 1.93811 1.92045 1.89395 1.92243 1.92713 1.86001 2.11584 2.11563 2.05171 2.14307 2.08679 2.05233 2.12549 2.09697 2.05988 1.93668 1.90599 1.93511 1.89844 1.92354 1.86215 2.09730 2.10612 2.07952 2.07947 2.11679 2.08675 2.10880 2.10343 2.07028 1.96377 1.91914 1.95327 1.87527 1.87413 1.87425 2.10670 2.09482 2.08152 2.05130 2.15018 2.07822 2.12039 2.16361 1.99888 2.10932 2.09337 2.08047 2.10008 2.09969 2.08199 2.06585 2.12607 2.09020 2.10360 2.11866 2.06068 2.13904 2.06004 2.08359 1.91970 1.93917 1.83938 1.91710 1.91752 1.92973 1.93931 1.83712 1.91556 1.93401 1.91693 1.91958 -2.04432 1.14684 1.11686 -1.00968 -3.10036 1.07187 -2.10407 -0.98555 -3.08008 1.13806 0.48951 -1.65094 2.55298 -2.63427 1.50847 -0.57079 0.49987 -1.64972 2.56529 -2.65952 1.47407 -0.59411 -0.26197 2.88182 2.89827 -0.24113 0.53070 -1.57298 2.63598 -2.35282 1.82668 -0.24754 0.45776 -1.67532 2.57896 -2.91727 1.23284 -0.79607 2.81823 -0.34638 -0.06417 3.05440 0.30193 -2.85985 -2.90984 0.21157 3.11771 0.00183 0.04428 -3.07159 -1.03683 1.09295 3.14025 1.12949 -3.02392 -0.97662 -3.11873 -0.98895 1.05835 -1.00705 1.12488 -3.10871 1.16175 -2.98951 -0.93991 -3.09118 -0.95925 1.09035 3.14077 -0.04598 -0.00294 3.09350 -3.13374 -0.03251 0.00997 3.11119 3.08114 -0.01622 -0.01105 -3.10841 2.56733 -1.62332 0.42365 -0.62275 1.46979 -2.76643 3.13987 0.01811 0.04513 -3.07663 0.89523 -1.19433 3.00739 -1.20181 2.99182 0.91035 3.04559 0.95603 -1.12544 -0.62050 2.43044 2.54423 -0.68801 -3.13260 0.02787 -0.01128 -3.13399 -0.00296 3.11989 -3.10494 0.01791 2.56590 -0.60213 -1.60245 1.51270 0.40903 -2.75900 3.07677 -0.05719 0.02196 -3.11200 -3.03570 0.04807 0.01391 3.09768 3.13470 -0.05541 -0.01448 3.07860 -0.01584 3.10121 -3.10019 0.01687 -0.03215 -3.13895 -3.12351 0.05288 -3.12593 -0.01756 0.03940 -3.13542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.003198 0.000572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.449412e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 15 16 17 18 18 19 19 19 20 21 21 23 23 24 24 25 26 26 28 28 28 29 29 29 16 22 25 28 27 29 8 9 12 10 11 16 17 22 45 10 30 31 11 32 33 34 35 36 37 14 18 14 15 17 38 19 39 40 21 20 20 41 22 42 43 44 23 24 25 46 26 47 27 27 48 49 50 51 52 53 54 1.2759 1.2669 1.4144 1.4822 1.4101 1.4847 1.4726 1.4753 1.4048 1.4816 1.4851 1.3953 1.4258 1.3945 1.024 1.5435 1.1127 1.1068 1.5376 1.1129 1.1061 1.1089 1.1023 1.1084 1.1034 1.4302 1.4286 1.4067 1.5212 1.4212 1.0954 1.5474 1.1101 1.1048 1.506 1.4126 1.4079 1.0936 1.531 1.1088 1.1022 1.0971 1.4171 1.4197 1.407 1.0942 1.4096 1.0947 1.4283 1.4119 1.0944 1.1064 1.1052 1.1004 1.1041 1.1003 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 27 8 8 9 10 10 11 17 17 22 5 5 5 10 10 30 5 5 5 11 11 32 6 6 6 8 8 34 6 6 6 9 9 36 5 5 14 14 14 15 12 12 13 13 13 13 19 19 39 1 1 6 7 7 13 12 12 20 15 15 15 22 22 42 17 17 18 16 16 23 2 2 7 21 21 25 21 21 26 3 3 23 24 24 27 4 4 25 3 3 3 49 49 50 4 4 4 52 52 53 3 4 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 29 9 12 12 11 16 16 22 45 45 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 14 18 18 15 17 17 13 38 38 19 39 40 39 40 40 6 21 21 13 20 20 20 41 41 22 42 43 42 43 43 18 44 44 23 24 24 7 19 19 25 46 46 26 47 47 23 27 27 27 48 48 25 26 26 49 50 51 50 51 51 52 53 54 53 54 54 114.5104 115.2336 116.8663 121.5962 121.5303 116.0637 125.8245 116.5505 125.2127 118.9403 115.7337 110.3879 112.2115 109.3556 109.6577 107.6257 107.4532 111.0434 111.8296 109.2413 109.8978 107.4576 107.1968 110.7381 110.9956 109.4344 108.4616 109.3564 107.7902 111.0474 110.0378 108.5182 110.1443 110.4124 106.5684 121.2276 121.2161 117.5563 122.7917 119.564 117.5866 121.7801 120.1479 118.0234 110.9607 109.205 110.8757 108.769 110.2129 106.696 120.1675 120.6741 119.1452 119.1435 121.283 119.5634 120.8248 120.5175 118.6185 112.5142 109.9608 111.9152 107.4439 107.3784 107.3878 120.7031 120.0266 119.2615 117.5351 123.1907 119.0737 121.491 123.9665 114.5252 120.8534 119.9447 119.2004 120.3262 120.3033 119.2889 118.373 121.8037 119.763 120.5263 121.3898 118.0697 122.5543 118.0371 119.3795 109.9892 111.0985 105.387 109.8476 109.8694 110.5668 111.1101 105.2554 109.7511 110.8147 109.8363 109.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 25 25 25 29 29 27 27 27 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 16 16 16 10 10 10 16 16 16 10 10 11 11 22 22 45 45 17 17 45 45 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 18 18 5 5 14 14 15 15 17 17 14 14 14 17 17 17 14 14 15 15 13 13 13 39 39 39 40 40 40 1 1 6 6 7 7 13 13 12 12 41 41 15 15 42 42 43 43 16 16 24 24 16 16 23 23 21 21 46 46 21 21 47 47 3 3 23 23 24 24 48 3 3 3 3 3 4 4 4 4 4 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 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 25 25 28 28 28 27 27 29 29 29 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 18 18 18 18 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 23 27 49 50 51 25 26 52 53 54 10 30 31 10 30 31 11 32 33 11 32 33 14 18 14 18 8 34 35 8 34 35 9 36 37 9 36 37 1 21 1 21 13 20 13 20 2 19 2 19 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 13 38 13 38 20 41 20 41 12 38 12 38 19 39 40 19 39 40 7 20 7 20 22 42 43 22 42 43 22 42 43 23 24 23 24 18 44 18 44 17 44 17 44 2 7 2 7 2 7 25 46 25 46 26 47 26 47 3 27 3 27 27 48 27 48 4 26 4 26 4 25 4 -117.0866 65.746 63.9664 -57.8767 -177.6602 61.4279 -120.5502 -56.4892 -176.4969 65.186 28.0853 -94.5578 146.3108 -150.9563 86.4005 -32.7308 28.5988 -94.5588 146.9415 -152.3589 84.4835 -34.0162 -14.9853 165.1344 166.0177 -13.8626 30.3736 -90.1568 150.9982 -134.8134 104.6561 -14.1888 26.2587 -95.9584 147.7929 -167.1405 70.6424 -45.6063 161.4655 -19.8504 -3.6577 175.0263 17.3175 -163.8382 -166.7272 12.1171 178.6242 0.0809 2.5534 -175.9899 -59.4078 62.6187 179.9213 64.7181 -173.2555 -55.9528 -178.6876 -56.6612 60.6415 -57.6935 64.4617 -178.1123 66.5678 -171.277 -53.851 -177.1089 -54.9536 62.4723 179.945 -2.6402 -0.1705 177.2443 -179.5426 -1.8526 0.5729 178.2629 176.5355 -0.9322 -0.6337 -178.1013 147.0791 -93.0335 24.2533 -35.699 84.1885 -158.5247 179.9058 1.0413 2.5906 -176.2739 51.3052 -68.4166 172.3204 -68.8419 171.4362 52.1733 174.5131 54.7913 -64.4717 -35.5691 139.2282 145.7537 -39.4489 -179.4899 1.594 -0.6504 -179.5665 -0.1682 178.7561 -177.9013 1.023 147.0067 -34.491 -91.8217 86.6806 23.4283 -158.0694 176.2803 -3.28 1.2612 -178.299 -173.931 2.7612 0.7904 177.4826 179.6054 -3.1677 -0.8311 176.3958 -0.9072 177.6936 -177.6328 0.968 -1.8581 -179.8545 -178.9871 3.0166 -179.0831 -0.9965 2.2705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.25309999999973 AuxInfo=1/0/N:29,28,24,15,18,20,26,19,8,9,10,11,14,23,13,21,12,17,27,25,22,16,7,5,6,2,1,4,3/E:(9,10)(11,12)/CRV:3.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:54O1O1OONNNCCCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;;s12s13;s13;s1s6;s7s13;s12;s15;s17s18;s16;s2s7s19;s21;s21;s3s23;s24;s4s25s26;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s15;s18;s19;s19;s20;s7;s23;s24;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3864212 0.0514197 0.0478825 -14.03338 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0.00449 0.00001 0.00000 0.00017 0.00012 -0.00052 0.00001 0.00000 0.00000 0.00000 0.00001 0.00073 -0.00799 0.00054 -0.00002 -0.00026 0.00002 -0.00009 0.00300 -0.00043 0.00021 0.00136 -0.00414 0.00066 -0.00281 0.00032 0.00190 -0.00275 0.00396 -0.00615 -0.00052 0.00877 -0.00453 -0.00183 0.01363 -0.01603 -0.00148 -0.01076 0.00844 0.00325 -0.03146 -0.03723 0.00742 -0.02937 -0.00554 -0.01599 -0.00045 0.00344 0.00233 -0.00126 -0.00817 -0.05797 0.00905 0.03467 -0.06578 0.03600 -0.05509 0.00984 -0.02912 0.03202 0.00995 -0.01000 0.00000 -0.02145 -0.00415 0.03796 0.01982 -0.00232 0.00224 -0.00138 -0.00564 0.00163 0.00296 -0.00208 0.08909 0.04237 0.00132 0.06903 0.08136 -0.00614 0.05896 0.12986 0.04579 0.00628 -0.00024 0.02004 0.00104 0.01352 -0.00343 0.04559 -0.01396 0.01872 0.00013 -0.15604 0.07835 -0.02678 -0.01544 0.02097 0.03100 -0.04392 -0.06002 -0.10186 0.23120 -0.00757 -0.00540 -0.28756 -0.22131 0.26722 -0.97437 -0.66900 -0.31537 -0.15333 -0.29700 -0.24060 -0.22864 -0.27025 0.00483 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-0.23099 -0.50414 0.37194 -0.74575 -0.89643 -0.02420 -0.41575 -0.48001 0.04974 0.33553 -0.62012 -0.57164 0.31590 -0.00165 -0.18483 -0.10864 0.70253 0.07897 -0.07419 0.14232 0.26301 0.00825 0.77475 -1.11462 1.01169 0.12861 0.02095 -0.03680 -1.41633 -0.35799 -0.11543 0.15831 -0.15314 0.03411 -0.01730 0.06048 0.02558 -0.28553 -0.13238 -0.03370 0.06619 -0.06933 0.04305 -0.00136 0.09024 -0.03143 -0.00594 0.08167 -0.09626 0.00012 0.04790 -0.15712 0.19157 -0.01600 -0.00001 0.00139 0.03335 -0.03093 0.10494 -0.00246 0.00232 -0.00005 0.00652 0.10052 -0.10359 -0.14282 0.00304 -0.00005 -0.00706 -0.00268 0.00391 -0.04152 0.00826 -0.00639 0.00476 0.03321 0.00126 0.00961 -0.00159 -0.00633 0.00054 -0.00106 -0.00035 -0.00049 -0.00361 -0.00017 0.00530 0.02060 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 2.5849 1.3993 -1.2869 3.2087 -226.6049 -166.4281 -168.4236 26.5861 -12.2179 14.5805 -39.4527 20.7241 18.7286 26.5861 -12.2179 14.5805 713.8569 32.7800 -4.3345 -54.0242 -97.9144 -65.3471 -18.1316 -6.3581 -7.4699 10.2124 -29215.0746 -2730.6343 -930.6247 1679.4382 -632.5800 187.9403 86.3449 -11.3060 -2.3350 -4580.1285 -4137.2700 -621.6774 336.2757 10.2394 -27.2457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.25309999999973 AuxInfo=1/0/N:29,28,24,15,18,20,26,19,8,9,10,11,14,23,13,21,12,17,27,25,22,16,7,5,6,2,1,4,3/E:(9,10)(11,12)/CRV:3.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:54O1O1OONNNCCCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;;s12s13;s13;s1s6;s7s13;s12;s15;s17s18;s16;s2s7s19;s21;s21;s3s23;s24;s4s25s26;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s15;s18;s19;s19;s20;s7;s23;s24;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4489013 0.0455568 0.0435801 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= 314 314 315 315 315 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 25200 NPrTT= 128955 LenC2= 17901 LenP2D= 54358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.53D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 309 310 310 310 310 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1316.26402319712 -1316.15380906720 0.110214129923 -1316.55711308977 -0.403304022575 -1316.55965613120 -0.002543041424 -1316.70676203157 -0.147105900379 -1316.75289360366 -0.046131572086 -1316.75627528142 -0.003381677760 -1316.75727048907 -0.000995207653 -1316.75734867167 -0.000078182595 -1316.75745902469 -0.000110353024 -1316.75746388204 -0.000004857343 -1316.75746260685 0.000001275183 -1316.75746860548 -0.000005998623 -1316.75746885940 -0.000000253928 -1316.75746887518 -0.000000015781 -1316.75746887546 -0.000000000274 -1316.75746887557 -0.000000000109 -1316.75746887557 -0.000000000004 -1316.75746888 18 1.312383224514e+03 -8.250273841182e+03 3.031583880887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 402653184 MDV= 402416227 LenX= 402416227 LenY= 402300186 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. 1.01699540e+00 5.50521446e-01 -5.06291705e-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 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 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 0.003753618 -0.056090492 0.031321573 -0.052356476 0.001636518 -0.005143683 0.029906448 0.004780234 0.025458874 -0.001161925 0.035767826 -0.018742461 0.005025716 -0.000231433 0.000485268 0.015334770 -0.004613305 0.005750201 -0.000896782 0.000552588 0.003310419 0.000950371 -0.009190382 0.005607934 0.005401494 0.006030482 -0.004267019 0.003655214 -0.001334717 -0.007163754 -0.001916506 -0.003222676 0.005695671 0.023878753 -0.002788044 0.002563172 0.009538723 0.005641451 0.006848969 -0.011483956 0.012733844 -0.000123379 0.004114438 0.000782376 -0.002258199 -0.020142973 0.032920275 -0.018882693 -0.005928565 -0.002927779 -0.005052433 -0.013100358 -0.015682717 -0.007883374 0.001078386 0.001975628 0.005892685 0.003042122 -0.005629272 -0.001910827 -0.010274791 0.009379563 -0.004946277 0.028169064 0.005620057 -0.000330114 -0.003507425 0.001831066 0.006433423 0.000347423 -0.004090425 -0.012522925 -0.012991193 -0.008721473 0.002172656 0.000123679 -0.008608896 -0.007896977 -0.001598525 -0.013729018 -0.006132789 -0.005242474 0.014699532 -0.001826620 0.016089381 -0.002096922 0.003869108 0.004540245 0.007864165 0.009071240 -0.004307216 0.003356688 -0.003064936 0.003049424 -0.009393251 -0.007559453 -0.005807358 -0.001639440 0.001778926 -0.004096750 0.004979490 -0.009651620 0.004784255 0.004273822 0.001321553 -0.006427675 -0.002403111 0.008619719 0.003941046 -0.004195993 -0.000379747 0.003712600 0.002650325 0.002662565 -0.002999133 0.000416060 0.007826721 0.004618736 0.003166403 0.003510447 0.004616098 -0.003267462 -0.001127654 0.002140667 0.003287269 -0.005941823 -0.006131339 0.002216544 -0.001154513 -0.004588053 -0.003518849 -0.003677897 -0.006662157 -0.002257239 -0.000890382 -0.000500974 0.001978012 0.005434757 -0.002988175 -0.004661103 -0.002527475 0.004017447 0.002117501 -0.004730563 -0.010298713 0.000490049 0.001486567 -0.001429723 0.004136792 -0.007997104 0.003844072 0.001245147 0.004000602 0.002972685 -0.002138959 0.008219728 0.000652769 0.004945235 -0.002955540 0.003539573 -0.009041983 -0.002600545 0.056090492 0.010647146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1316.79471910604 -1316.79473345807 -0.000014352037 -1316.79473317106 0.000000287016 -1316.79473354483 -0.000000373775 -1316.79473357175 -0.000000026919 -1316.79473358056 -0.000000008806 -1316.79473358117 -0.000000000606 -1316.79473358118 -0.000000000016 -1316.79473358112 0.000000000062 -1316.79473358 9 1.310445011971e+03 -8.143514081632e+03 2.979454850359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 402653184 MDV= 402416227 LenX= 402416227 LenY= 402300186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.788815 -18.731633 -18.730113 -14.039758 -14.034453 -14.026439 -10.000668 -9.999173 -9.973991 -9.970854 -9.955954 -9.952808 -9.950924 -9.949542 -9.947923 -9.947828 -9.945227 -9.943833 -9.928631 -9.922774 -9.919702 -9.919463 -9.916527 -9.913240 -9.912329 -9.909302 -9.906518 -9.905868 -0.973696 -0.953297 -0.947102 -0.943964 -0.888808 -0.860545 -0.850369 -0.789842 -0.772181 -0.732523 -0.725328 -0.707592 -0.696048 -0.692716 -0.675068 -0.651620 -0.641800 -0.629165 -0.619943 -0.594996 -0.584237 -0.567678 -0.562625 -0.556193 -0.538457 -0.515235 -0.495247 -0.490022 -0.486791 -0.474597 -0.469372 -0.461078 -0.453714 -0.449372 -0.430780 -0.430426 -0.418760 -0.414485 -0.409305 -0.407809 -0.399039 -0.396614 -0.393994 -0.389984 -0.388033 -0.385831 -0.378854 -0.376388 -0.372760 -0.364925 -0.362325 -0.357394 -0.355269 -0.352411 -0.348862 -0.342169 -0.340218 -0.333126 -0.328509 -0.320514 -0.316409 -0.308032 -0.306114 -0.299609 -0.293996 -0.274311 -0.261726 -0.240776 -0.226841 -0.220872 -0.219840 -0.215074 -0.210104 -0.199268 -0.198982 -0.160467 -0.071027 -0.048980 -0.043753 -0.038871 -0.002458 0.002095 0.023922 0.048083 0.048928 0.065106 0.068848 0.075469 0.080675 0.082963 0.089169 0.096281 0.099170 0.102211 0.105172 0.106771 0.109975 0.113097 0.123927 0.127098 0.129407 0.132656 0.136519 0.139862 0.146556 0.151008 0.153235 0.155195 0.157746 0.159147 0.160181 0.163628 0.166557 0.168430 0.171948 0.175877 0.177870 0.183586 0.184579 0.189095 0.199883 0.203292 0.204372 0.208644 0.214331 0.223563 0.228103 0.232586 0.236170 0.241752 0.245286 0.249292 0.251225 0.257859 0.260252 0.264572 0.276064 0.278332 0.279977 0.282553 0.288630 0.291646 0.297566 0.298855 0.302178 0.305996 0.316310 0.318686 0.319999 0.322154 0.331117 0.337936 0.340586 0.344858 0.346731 0.350721 0.353189 0.362070 0.364804 0.366707 0.369626 0.382786 0.383199 0.387416 0.389191 0.392577 0.395307 0.401732 0.407869 0.412241 0.419525 0.424275 0.429916 0.432763 0.443145 0.444286 0.450643 0.458472 0.462528 0.467847 0.469528 0.477014 0.484022 0.493887 0.501660 0.508947 0.514665 0.521048 0.531236 0.536617 0.541885 0.547739 0.558672 0.564605 0.580637 0.585976 0.590658 0.610254 0.615039 0.621100 0.627005 0.636400 0.647315 0.650284 0.677193 0.694061 0.697760 0.710565 0.714953 0.725138 0.746431 0.759006 0.778993 0.790341 0.801904 0.805228 0.814089 0.820254 0.823050 0.827417 0.834812 0.840915 0.854644 0.860970 0.869614 0.880475 0.886085 0.901077 0.909595 0.912745 0.916971 0.925910 0.933053 0.938718 0.942944 0.959322 0.970928 0.976483 0.984232 0.992464 1.002639 1.013761 1.024785 1.030477 1.050299 1.052769 1.067881 1.074120 1.081518 1.092250 1.098368 1.102691 1.114133 1.124712 1.128213 1.133370 1.144134 1.146319 1.155747 1.163797 1.168547 1.178148 1.193065 1.195751 1.229935 1.239142 1.257918 1.278234 1.320344 1.331021 1.344491 1.350405 1.367164 1.416236 1.440713 1.463914 1.563690 1.643187 1.669276 1.698273 1.714047 1.749621 22.279726 22.296656 22.439512 22.482012 22.500071 22.504940 22.527540 22.555903 22.559598 22.566691 22.588684 22.592838 22.598786 22.605861 22.642113 22.645805 22.651850 22.674028 22.703107 22.739773 22.776191 22.800420 31.497913 31.513211 31.568304 41.540323 41.556029 41.557045 41.567934 29.117468 29.117508 29.117636 29.117719 22.046244 22.044350 22.046745 15.956506 15.958132 15.955933 15.955533 15.957566 15.957700 15.956854 15.957838 15.958544 15.958520 15.954889 15.957555 15.953756 15.954443 15.954102 15.954193 15.953100 15.956989 15.954558 15.956119 15.954799 15.953506 2.435770 2.619842 2.361659 2.429434 1.825751 2.068197 2.079580 1.574580 1.625665 1.459016 1.473071 1.717713 1.670370 1.725311 1.592093 1.765729 1.650034 1.546006 1.589970 1.487287 1.773257 1.484514 1.500897 1.638818 1.577112 1.477247 1.385186 1.431564 1.326370 1.031717 1.659940 1.515226 1.405437 1.522990 1.288814 1.291560 1.260391 1.415661 1.299956 1.235350 1.110229 1.243706 1.276316 1.332917 1.276510 1.326733 1.588569 1.428328 1.336637 1.380322 1.457698 1.819072 1.219433 1.233092 1.311876 1.324924 1.335558 1.612076 1.842337 1.595017 1.655813 1.501986 1.585383 1.454531 1.808304 1.551251 2.003781 1.585685 1.271621 1.798081 1.982991 1.947410 1.837795 2.280456 2.356734 1.691445 1.787399 1.502990 1.481992 1.802387 2.052038 1.862874 1.977515 1.869585 1.349476 1.422899 1.393988 1.527261 1.433620 1.586495 1.358047 1.315952 1.393781 1.411422 1.502855 1.356276 1.233080 1.195722 1.282748 1.321470 1.529423 1.326145 1.507584 1.376138 1.328709 1.094141 1.467578 1.578569 1.522431 1.465612 1.448852 1.616522 1.178546 1.795013 1.211220 1.363598 1.677482 1.527583 1.282328 1.603073 1.434638 1.590005 1.714760 1.685985 1.457514 1.438264 1.500096 1.346513 1.197690 1.731420 1.573694 1.419178 1.659611 1.788548 1.396373 1.491989 1.915225 1.577342 1.950773 1.845659 1.744554 1.404962 1.888142 1.850538 1.568713 1.625244 1.716545 1.563674 1.823339 1.470952 1.834923 1.739303 2.087706 1.405641 1.680364 2.105953 2.029034 1.824896 2.129975 2.143304 1.718134 1.748493 1.891593 2.095996 1.839224 1.912589 1.954137 1.839910 1.956760 2.008169 1.886701 2.055075 1.893890 2.019174 2.331896 2.324463 2.240406 1.904605 2.313597 2.026564 2.355027 2.157319 2.251249 2.236397 2.641550 2.097424 1.837170 2.107229 1.926601 2.331791 2.024878 1.993213 2.270395 2.242193 2.327048 2.336413 2.268954 2.986565 2.819407 2.029980 3.226001 2.470585 2.253827 2.127019 2.169288 2.310598 2.299563 2.311464 2.127510 2.495418 2.395351 2.437114 2.367410 2.564945 2.461595 2.526650 2.627780 2.581193 2.367402 2.782826 2.678826 2.755200 2.789100 2.607776 2.769702 2.928350 2.853664 2.885929 2.871941 2.784780 2.801709 2.731241 2.866875 2.961731 2.823910 2.795264 2.908245 2.904418 2.761319 2.993379 2.941393 2.839671 2.883326 2.920505 2.886778 2.745257 2.753389 2.719823 2.805859 2.790952 2.694170 2.746794 2.758652 2.651125 2.765818 2.693954 2.774130 2.755482 2.787846 2.797311 2.801822 2.896980 2.714485 2.709402 2.670527 2.684922 2.741286 2.698380 3.004124 2.829739 3.060334 2.938672 2.718022 3.633205 2.918882 3.258176 4.074567 3.716919 5.128572 5.225221 5.388889 5.399790 57.407290 57.411044 57.406289 57.407040 57.410433 57.392254 57.393177 57.412638 57.411618 57.406793 57.405968 57.403476 57.390821 57.394915 57.387570 57.386160 57.390314 57.386711 57.398811 57.399190 57.383859 57.386897 80.073731 80.072646 80.069747 105.842909 105.840422 105.845247 105.843783 1.310445011971D+03 PT16406.400S 2017-04-14T02:46:11.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13246 0.85922 0.97134 0.85046 1.27699 1.07942 1.04444 0.41907 0.26208 0.34258 1.13245 0.85925 0.97152 0.83523 1.06351 1.28876 1.05222 0.20965 0.42906 0.37472 1.13214 0.85961 0.92934 0.88748 1.23573 1.00111 1.25538 0.41652 0.14711 0.40773 1.13214 0.85962 0.92871 0.88685 0.96583 1.20576 1.32159 0.12518 0.40078 0.44655 1.15900 0.83123 0.79954 0.70642 0.94429 0.92163 1.25807 0.09743 0.03451 0.44635 1.15918 0.83109 0.82259 0.66081 0.95736 1.00427 1.12614 0.07420 0.14357 0.34315 1.15910 0.83110 0.82548 0.72489 0.98673 1.01459 1.14205 0.10091 0.18303 0.43499 1.17426 0.81420 0.73159 0.64174 0.84125 0.86464 0.95378 0.06223 0.12341 0.19913 1.17426 0.81421 0.73136 0.64405 0.90632 0.81051 0.94338 0.11445 0.08782 0.18409 1.17425 0.81414 0.73118 0.64966 0.90653 0.84285 0.91424 0.08969 0.10538 0.15911 1.17423 0.81419 0.73078 0.64382 0.83726 0.91988 0.91360 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0.19364 0.19803 0.51266 0.26924 0.51283 0.25727 0.51322 0.27119 0.51281 0.25368 0.51401 0.27172 0.51178 0.23107 0.51070 0.25225 0.50872 0.23442 0.51774 0.24187 0.50859 0.25950 0.51328 0.25696 0.51798 0.24299 0.50707 0.25145 0.50904 0.24438 0.51490 0.25860 0.49054 0.19166 0.50679 0.20332 0.51698 0.24168 0.51113 0.23462 0.51268 0.26378 0.51011 0.23941 0.51378 0.25186 0.50909 0.23180 0.51385 0.25446 0.51252 0.26080 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 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 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 -0.280617 -0.246285 -0.301036 -0.297120 -0.182326 -0.149090 -0.415224 -0.399904 -0.415400 -0.392746 -0.372475 0.454818 0.422809 -0.613568 -0.552318 0.149825 0.297218 -0.378337 -0.483570 -0.433179 0.289417 0.074527 -0.522808 -0.298724 0.228255 -0.370930 0.200901 -0.529518 -0.529798 0.218100 0.229901 0.215589 0.233513 0.214267 0.257159 0.237050 0.256852 0.240388 0.231909 0.229755 0.239021 0.241481 0.246576 0.226501 0.317799 0.289892 0.241335 0.254250 0.223548 0.250480 0.234357 0.259107 0.231691 0.226681 0.00000 1.85511234e+00 7.13644682e-01 -6.40154575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7152 1.8139 -1.6271 5.3076 -222.2611 -161.2294 -173.2190 28.5688 -13.9932 13.4102 -36.6913 24.3404 12.3508 28.5688 -13.9932 13.4102 976.1555 -11.9313 -20.9951 -46.6086 -19.5460 2.3897 8.0377 9.9926 -2.0194 29.6991 -33002.4260 -2231.6989 -1031.9341 1471.0835 -1167.5153 -455.3447 178.5873 -301.5398 115.4733 -4592.0119 -4776.4578 -581.9259 440.7704 2.0330 -154.7080 0 -1316.7947336 5.551E-9 1.718E-5 -27.2790655,18.0965169,9.1825486,21.2401967,-10.4035834,9.9701431 C01 [X(C22H25N3O4)] 1.8551123 0.7136447 -0.6401546 @ 0.000016602 -0.000027566 0.000030750 -0.000020612 -0.000000978 -0.000014678 -0.000021912 0.000032744 0.000023040 0.000058962 0.000015704 -0.000023539 -0.000036715 0.000000933 0.000030917 0.000049786 0.000011228 0.000024333 0.000006879 0.000000025 -0.000021312 0.000012480 0.000012422 -0.000006732 0.000021322 -0.000007339 -0.000012805 0.000007864 0.000000523 -0.000001302 -0.000037082 -0.000019376 0.000001727 0.000027521 -0.000003100 -0.000013159 -0.000006888 -0.000008454 0.000000045 -0.000001492 -0.000004394 0.000001563 -0.000007247 -0.000003429 -0.000003161 -0.000050794 0.000047651 -0.000049176 -0.000015413 0.000005184 0.000000561 -0.000006882 -0.000001050 0.000005655 -0.000010791 -0.000016606 -0.000007226 0.000016024 -0.000000809 -0.000000190 -0.000016079 -0.000015826 -0.000039822 0.000040644 -0.000008948 0.000043031 0.000042116 0.000014852 0.000018598 -0.000011630 -0.000005834 0.000036074 0.000001601 0.000000714 -0.000014990 0.000030429 0.000022703 0.000001115 -0.000057281 -0.000037251 0.000012855 0.000011827 -0.000031929 -0.000009339 -0.000046005 0.000012188 -0.000004235 -0.000000820 -0.000006969 -0.000005201 0.000004908 -0.000002562 0.000000556 -0.000006084 0.000004725 0.000000818 0.000002884 0.000001398 -0.000000912 0.000003742 0.000001047 -0.000002750 -0.000003619 -0.000002857 -0.000002392 0.000009254 0.000001587 -0.000005754 0.000003095 0.000000667 -0.000005091 -0.000005402 -0.000000634 0.000000137 0.000005231 -0.000000082 0.000000791 -0.000000507 -0.000001114 -0.000002145 0.000000174 -0.000002170 -0.000002912 0.000001512 0.000003678 0.000002401 0.000000530 -0.000004240 0.000000582 0.000000370 -0.000000714 -0.000001074 -0.000002868 0.000000540 0.000002909 -0.000007627 -0.000002730 -0.000004787 -0.000006259 -0.000000483 -0.000002057 -0.000002926 0.000001986 0.000002487 0.000001258 0.000003847 0.000004276 -0.000005538 0.000006356 0.000009041 -0.000001146 0.000005739 0.000001040 0.000004142 0.000002278 -0.000000417 0.000004821 0.000002108 0.000003142 0.000003645 0.000004617 -0.000001284 370.25309999999973 AuxInfo=1/0/N:29,28,24,15,18,20,26,19,8,9,10,11,14,23,13,21,12,17,27,25,22,16,7,5,6,2,1,4,3/E:(9,10)(11,12)/CRV:3.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:54O1O1OONNNCCCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;;s12s13;s13;s1s6;s7s13;s12;s15;s17s18;s16;s2s7s19;s21;s21;s3s23;s24;s4s25s26;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s15;s18;s19;s19;s20;s7;s23;s24;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000005663 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H25N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.25309999999973 0 1 AuxInfo=1/0/N:29,28,24,15,18,20,26,19,8,9,10,11,14,23,13,21,12,17,27,25,22,16,7,5,6,2,1,4,3/E:(9,10)(11,12)/CRV:3.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:54O1O1OONNNCCCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;;s12s13;s13;s1s6;s7s13;s12;s15;s17s18;s16;s2s7s19;s21;s21;s3s23;s24;s4s25s26;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s15;s18;s19;s19;s20;s7;s23;s24;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32595.inp" -scrdir="/scratch/" chk=000005663-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 000005663 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 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 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 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 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 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 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 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| 0.000225 0.000053 0.078123 0.023500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.467768e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2536.8195256002 340 796 340 105 105 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 54 54 54 1.00e+00 60 F C22H25N3O4 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 0 370.25309999999973 AuxInfo=1/0/N:29,28,24,15,18,20,26,19,8,9,10,11,14,23,13,21,12,17,27,25,22,16,7,5,6,2,1,4,3/E:(9,10)(11,12)/CRV:3.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:54O1O1OONNNCCCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;;s12s13;s13;s1s6;s7s13;s12;s15;s17s18;s16;s2s7s19;s21;s21;s3s23;s24;s4s25s26;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s15;s18;s19;s19;s20;s7;s23;s24;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4489013 0.0455568 0.0435801 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= 25200 NPrTT= 128955 LenC2= 17901 LenP2D= 54358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.53D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 310 310 310 310 310 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1316.32650485110 -1316.43561813432 -0.109113283214 -1316.49277101800 -0.057152883679 -1316.02280217160 0.469968846393 -1316.76374657486 -0.740944403256 -1316.77603870256 -0.012292127699 -1316.79314944145 -0.017110738893 -1316.79431503295 -0.001165591493 -1316.79440625592 -0.000091222976 -1316.79442675433 -0.000020498411 -1316.79472194165 -0.000295187321 -1316.79472905783 -0.000007116174 -1316.79472410391 0.000004953922 -1316.79473060993 -0.000006506028 -1316.79473092109 -0.000000311155 -1316.79473092882 -0.000000007728 -1316.79473092902 -0.000000000203 -1316.79473092912 -0.000000000104 -1316.79473092916 -0.000000000040 -1316.79473093 19 1.310444980683e+03 -8.143514070980e+03 2.979454833768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370102 IEndB= 370102 NGot= 402653184 MDV= 402415663 LenX= 402415663 LenY= 402299622 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652300 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= 580000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 8.49D+02 1.66D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 2.75D+02 3.02D+00. 165 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 7.99D-01 4.95D-02. 162 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 6.26D-04 1.50D-03. 108 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 5.88D-08 1.49D-05. 13 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 6.80D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 2.90D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 781 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.579 3.168 240.982 -10.593 -4.728 197.171 701.372 -0.263 461.798 -39.947 7.840 384.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11667.100S 2017-04-14T03:35:04.000+02:00 -18.79227 -18.78882 -18.73162 -18.73012 -14.03974 -14.03446 -14.02646 -10.00067 -9.99918 -9.97399 -9.97085 -9.95594 -9.95280 -9.95094 -9.94955 -9.94793 -9.94783 -9.94524 -9.94384 -9.92863 -9.92277 -9.91970 -9.91946 -9.91652 -9.91325 -9.91233 -9.90929 -9.90653 -9.90587 -0.97370 -0.95330 -0.94710 -0.94397 -0.88881 -0.86055 -0.85037 -0.78983 -0.77219 -0.73252 -0.72533 -0.70759 -0.69605 -0.69272 -0.67507 -0.65162 -0.64180 -0.62917 -0.61994 -0.59500 -0.58424 -0.56768 -0.56262 -0.55619 -0.53846 -0.51524 -0.49525 -0.49002 -0.48680 -0.47459 -0.46937 -0.46108 -0.45371 -0.44937 -0.43078 -0.43043 -0.41876 -0.41448 -0.40930 -0.40781 -0.39904 -0.39661 -0.39399 -0.38998 -0.38803 -0.38583 -0.37885 -0.37639 -0.37276 -0.36492 -0.36232 -0.35740 -0.35527 -0.35241 -0.34886 -0.34217 -0.34022 -0.33313 -0.32851 -0.32051 -0.31641 -0.30803 -0.30611 -0.29961 -0.29400 -0.27431 -0.26173 -0.24077 -0.22684 -0.22087 -0.21984 -0.21507 -0.21010 -0.19926 -0.19898 -0.16048 -0.07102 -0.04898 -0.04376 -0.03888 -0.00246 0.00208 0.02393 0.04808 0.04892 0.06511 0.06885 0.07547 0.08067 0.08296 0.08916 0.09628 0.09917 0.10220 0.10517 0.10677 0.10998 0.11309 0.12393 0.12710 0.12941 0.13265 0.13651 0.13986 0.14656 0.15102 0.15323 0.15520 0.15775 0.15915 0.16019 0.16363 0.16655 0.16844 0.17196 0.17588 0.17787 0.18359 0.18458 0.18910 0.19988 0.20328 0.20438 0.20863 0.21434 0.22355 0.22811 0.23257 0.23617 0.24177 0.24529 0.24930 0.25123 0.25785 0.26020 0.26457 0.27606 0.27831 0.27998 0.28254 0.28862 0.29163 0.29755 0.29885 0.30214 0.30599 0.31631 0.31868 0.31996 0.32214 0.33110 0.33796 0.34059 0.34488 0.34673 0.35075 0.35319 0.36209 0.36481 0.36672 0.36964 0.38277 0.38319 0.38742 0.38918 0.39260 0.39529 0.40174 0.40788 0.41226 0.41948 0.42425 0.42991 0.43277 0.44314 0.44429 0.45064 0.45847 0.46255 0.46782 0.46953 0.47703 0.48403 0.49387 0.50165 0.50896 0.51467 0.52105 0.53123 0.53661 0.54190 0.54772 0.55867 0.56460 0.58065 0.58597 0.59069 0.61025 0.61504 0.62108 0.62701 0.63642 0.64733 0.65031 0.67717 0.69406 0.69777 0.71055 0.71495 0.72514 0.74645 0.75902 0.77898 0.79035 0.80191 0.80524 0.81410 0.82027 0.82304 0.82743 0.83482 0.84090 0.85463 0.86094 0.86960 0.88046 0.88609 0.90107 0.90959 0.91274 0.91696 0.92591 0.93304 0.93872 0.94294 0.95931 0.97091 0.97648 0.98423 0.99246 1.00264 1.01374 1.02477 1.03048 1.05031 1.05276 1.06789 1.07414 1.08152 1.09227 1.09836 1.10269 1.11415 1.12471 1.12821 1.13337 1.14414 1.14634 1.15574 1.16378 1.16853 1.17814 1.19306 1.19575 1.22994 1.23914 1.25789 1.27826 1.32033 1.33102 1.34447 1.35037 1.36714 1.41621 1.44070 1.46389 1.56367 1.64319 1.66927 1.69828 1.71404 1.74963 22.27973 22.29665 22.43951 22.48201 22.50007 22.50494 22.52754 22.55590 22.55959 22.56670 22.58868 22.59284 22.59878 22.60586 22.64211 22.64580 22.65185 22.67402 22.70311 22.73977 22.77620 22.80041 31.49791 31.51323 31.56828 41.54032 41.55603 41.55704 41.56795 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 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 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 -0.280624 -0.246305 -0.301044 -0.297134 -0.182493 -0.149032 -0.415231 -0.399628 -0.415293 -0.392780 -0.372657 0.454797 0.423138 -0.613641 -0.552736 0.149852 0.297120 -0.378289 -0.483116 -0.433278 0.289372 0.074471 -0.522735 -0.298795 0.228272 -0.370916 0.200890 -0.529507 -0.529755 0.218038 0.229892 0.215549 0.233540 0.214204 0.257165 0.237089 0.256895 0.240404 0.231981 0.229777 0.239029 0.241390 0.246515 0.226496 0.317794 0.289843 0.241363 0.254275 0.223557 0.250477 0.234355 0.259100 0.231679 0.226674 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 C C C -0.280624 -0.246305 -0.301044 -0.297134 -0.182493 -0.149032 -0.097437 0.048302 0.033795 0.078589 0.121327 0.454797 0.423138 -0.373238 -0.090978 0.149852 0.297120 -0.139260 0.004789 -0.206781 0.289372 0.074471 -0.232892 -0.057432 0.228272 -0.116641 0.200890 0.178881 0.187699 0.00016 -1.87512606e+00 -7.21436863e-01 -5.68921223e-01 4.54579006e+02 3.16761757e+00 2.40981544e+02 -1.05926240e+01 -4.72847627e+00 1.97170741e+02 -7.4592 -3.4029 -1.9280 -0.5627 -0.4844 2.5138 9.8967 18.8937 30.0510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4367 18.8694 30.0259 47.6403 54.3349 63.8678 83.4688 88.6334 95.1752 109.7203 131.5377 137.0233 148.6242 152.5050 160.1077 164.1299 173.8813 199.0263 207.2095 229.0728 236.5508 258.3080 278.1491 282.6538 298.8654 320.7808 349.7934 357.8072 379.9993 395.3825 403.6050 413.0986 443.7496 449.7106 484.7083 487.1096 494.4787 506.4080 538.9816 547.3666 559.9473 576.2884 596.7175 611.2019 629.4639 631.2208 673.3785 686.9899 699.5310 708.5994 727.4672 731.8347 755.9116 765.1872 794.6475 801.9742 811.0471 840.4821 852.6507 866.4544 882.4501 896.1171 916.5908 921.4998 922.1131 943.3559 954.2267 957.1058 968.8126 978.0853 1006.1330 1017.6100 1031.9087 1051.4834 1073.6789 1082.3134 1093.0390 1113.5166 1115.5471 1127.2689 1139.6837 1153.9478 1154.3168 1158.9710 1175.7041 1181.3931 1188.0231 1192.8209 1196.3352 1213.1239 1235.2820 1239.5529 1245.9830 1249.7464 1267.3652 1277.3911 1282.5378 1306.5112 1319.1162 1339.0779 1346.7773 1349.5260 1357.5598 1360.6676 1362.8372 1372.6521 1375.3694 1390.0809 1401.1026 1422.5295 1426.2689 1442.6521 1447.7297 1457.9794 1458.2440 1460.4698 1461.8228 1472.5382 1475.3302 1476.4374 1484.0211 1487.9425 1488.1744 1491.8590 1515.8569 1540.5217 1569.0439 1589.8026 1608.8946 1630.9487 1640.4759 2921.0924 2927.4792 2967.4722 2969.1679 2972.4225 2978.3351 2983.4455 2990.7359 3018.0955 3026.4462 3047.6693 3066.4101 3068.1466 3075.7089 3076.8208 3090.3990 3122.1287 3123.4611 3126.8028 3137.6257 3144.6047 3162.7400 3165.5315 3168.7461 3520.6173 5.2571 5.7336 3.9168 5.4046 5.7173 3.9695 5.9896 3.2501 4.6992 3.0133 2.7628 3.1915 1.6265 3.5879 1.7345 2.6085 1.6669 4.6596 3.2742 4.2536 3.6257 5.2956 2.0344 5.3346 3.7327 2.7347 4.6268 4.6870 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