Gaussian 09 GINC-KIMIK2026 CBGUSER 000266681 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.21369999999973 0 1 AuxInfo=1/0/N:20,26,24,25,18,22,23,19,15,10,14,12,16,21,9,11,8,17,13,7,6,3,2,5,4,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,13.3,14.3,18.3,19.3,24.1,25.1/rA:50OOOO1O1NNCCCCCC3C3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2;s8s9;s1s9;s3s11;s4s6s7;s6;s7;s14;s5s7s16;s15;s18;s16;s19;s21;s21;s22;s23;s24s25;s8;s9;s10;s10;s11;s12;s12;s14;s2;s15;s15;s18;s18;s19;s19;s3;s20;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1805.inp" -scrdir="/scratch/" chk=000266681.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 15 16 16 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 8 11 9 35 12 42 13 17 8 13 14 13 15 17 10 27 10 11 28 29 30 12 31 32 33 16 34 18 36 37 17 20 19 38 39 21 40 41 43 44 45 22 23 24 46 25 47 26 48 26 49 50 1.4382 1.4515 1.4369 0.9814 1.4315 0.9772 1.2187 1.213 1.4934 1.4382 1.4079 1.4126 1.499 1.4462 1.5362 1.1223 1.5342 1.551 1.1067 1.1046 1.112 1.5369 1.1118 1.1098 1.1016 1.356 1.1048 1.5346 1.1161 1.114 1.4708 1.4913 1.5352 1.1088 1.1094 1.5053 1.1097 1.1095 1.0993 1.0981 1.1043 1.4034 1.4034 1.3973 1.0882 1.3972 1.0883 1.3985 1.0886 1.3986 1.0886 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 12 8 8 13 13 13 15 1 1 1 6 6 10 2 2 2 10 10 11 8 8 8 9 9 29 1 1 1 9 9 12 3 3 3 11 11 32 4 4 6 6 6 16 7 7 7 18 18 36 14 14 17 5 5 7 15 15 15 19 19 38 18 18 18 21 21 40 16 16 16 43 43 44 19 19 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 35 42 13 14 14 15 17 17 6 10 27 10 27 27 10 11 28 11 28 28 9 29 30 29 30 30 9 12 31 12 31 31 11 32 33 32 33 33 6 7 7 16 34 34 18 36 37 36 37 37 17 20 20 7 16 16 19 38 39 38 39 39 21 40 41 40 41 41 43 44 45 44 45 45 22 23 23 24 46 46 25 47 47 26 48 48 26 49 49 25 50 50 111.4553 110.7708 110.7692 117.2756 121.1905 121.126 116.8798 124.3637 118.7268 107.8637 107.1891 104.3973 112.7967 108.7205 115.2865 105.4273 109.4379 108.7357 105.7736 113.4986 113.6029 105.8355 110.7961 112.8208 111.7574 110.3336 105.4211 107.0237 104.6845 106.7066 114.6702 111.5404 111.5518 108.6762 104.1642 111.7315 110.5919 112.42 108.9516 120.0065 123.6156 116.3671 121.6486 116.1626 122.1784 110.6366 107.7911 108.6781 110.8323 110.83 107.9666 121.7445 121.8398 116.4154 118.0578 127.2039 114.7379 110.6659 110.1983 110.0732 109.8787 109.899 106.0234 110.4623 110.0897 110.1112 110.3519 110.3518 105.3613 111.3784 111.9852 111.3983 108.0717 106.6958 107.0474 120.2251 120.2222 119.5516 120.1024 119.9896 119.9078 120.1028 119.9953 119.9018 120.2415 119.8166 119.9418 120.2415 119.8131 119.9454 119.7595 120.1236 120.1169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 35 35 35 42 42 42 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 17 17 13 13 13 17 17 17 13 13 15 15 1 1 1 6 6 6 27 27 27 2 2 2 11 11 11 28 28 28 2 2 2 10 10 10 28 28 28 1 1 1 9 9 9 31 31 31 6 6 34 34 7 7 7 36 36 36 37 37 37 14 14 20 20 14 14 14 17 17 17 15 15 15 38 38 38 39 39 39 18 18 40 40 41 41 19 19 23 23 19 19 22 22 21 21 46 46 21 21 47 47 22 22 48 48 23 23 49 49 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 8 8 11 11 11 9 9 9 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 10 27 9 12 31 10 11 28 11 32 33 1 10 27 1 10 27 4 7 4 7 16 34 16 34 4 6 4 6 18 36 37 18 36 37 5 16 5 16 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 1 12 31 1 12 31 1 12 31 3 32 33 3 32 33 3 32 33 17 20 17 20 19 38 39 19 38 39 19 38 39 5 7 5 7 43 44 45 43 44 45 21 40 41 21 40 41 21 40 41 22 23 22 23 22 23 24 46 24 46 25 47 25 47 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 50 104.986 -16.7375 -139.4908 10.4923 132.5991 -109.0326 173.257 -73.388 51.2263 94.1786 -147.9035 -30.4408 106.6856 -135.1332 -5.9613 -66.0629 52.1183 -178.7098 7.7156 -173.4388 -179.5309 -0.6854 173.7083 -7.4397 1.239 -179.909 1.0671 -177.7324 179.0513 0.2518 83.7727 -154.8981 -38.1258 -94.3297 26.9994 143.7717 179.4844 -0.2965 -2.566 177.6531 15.9554 -105.3684 136.7005 -102.6202 136.056 18.1249 131.6763 10.3525 -107.5786 106.3223 -132.9766 -16.0252 -9.5702 111.1309 -131.9177 -134.775 -14.074 102.8775 -113.0806 131.3008 3.2836 0.0493 -115.5693 116.4135 125.1896 9.5711 -118.4461 -178.6127 67.6258 -54.401 -61.6494 -175.4109 62.5623 66.362 -47.3995 -169.4263 -1.3018 178.9263 179.9156 0.1437 178.1623 56.4272 -60.1609 58.6483 -63.0868 -179.6749 -61.2121 177.0528 60.4646 -178.9474 0.8099 0.8362 -179.4064 69.9184 -51.2327 -171.0849 -109.865 128.9839 9.1317 179.8081 -58.0696 57.6716 -58.269 63.8533 179.5945 58.0289 -179.8489 -64.1077 -89.7476 89.885 148.2844 -32.083 32.2474 -148.12 179.9214 0.0769 0.2863 -179.5582 -179.9164 -0.0643 -0.2813 179.5709 -0.0953 179.9107 179.7494 -0.2447 0.0851 -179.9262 -179.7672 0.2215 -0.1024 179.9187 179.8916 -0.0872 0.1075 -179.9136 -179.8812 0.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 16292 LenP2D= 49611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.06D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00184 0.00196 0.00287 0.00311 0.00372 0.00414 0.00464 0.00711 0.00922 0.00991 0.01129 0.01196 0.01237 0.01426 0.01498 0.01544 0.02010 0.02047 0.02081 0.02088 0.02105 0.02109 0.02114 0.02117 0.02119 0.02609 0.03226 0.03320 0.03677 0.03889 0.04141 0.04178 0.04296 0.04419 0.04757 0.04782 0.04908 0.05163 0.05311 0.05468 0.05874 0.05957 0.06137 0.06237 0.06917 0.07164 0.07252 0.07461 0.07671 0.08014 0.08553 0.09199 0.09249 0.09385 0.10996 0.11990 0.12362 0.12775 0.13019 0.13456 0.15356 0.15728 0.15968 0.15999 0.16000 0.16000 0.16001 0.16042 0.16160 0.16241 0.16374 0.16829 0.17920 0.19614 0.21127 0.21845 0.21988 0.22005 0.22019 0.22170 0.22989 0.23468 0.23921 0.24574 0.24924 0.25159 0.25245 0.25358 0.25588 0.25927 0.26711 0.28791 0.28961 0.29111 0.29806 0.30097 0.31074 0.31563 0.31863 0.32075 0.32298 0.32441 0.32507 0.32514 0.32639 0.32655 0.32681 0.32725 0.32870 0.33085 0.33117 0.33230 0.33290 0.33375 0.33720 0.33860 0.33963 0.34802 0.34973 0.34987 0.35014 0.35079 0.35170 0.35670 0.36277 0.36985 0.38097 0.38817 0.40689 0.41618 0.41667 0.43088 0.43353 0.44908 0.45267 0.45762 0.45909 0.46843 0.51047 0.51729 0.52291 0.79963 0.97007 RFO step: Lambda=-1.13234499D-07. 1 2 3 0.00175269 0.00000160 0.00000000 0.00000108 0.00000014 0.00000014 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 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1.86311 1.87052 1.92373 2.03008 2.12723 2.12348 2.03987 2.19210 2.05078 1.94972 1.82601 1.83644 1.99432 1.84383 2.00937 1.90985 1.94324 1.91137 1.82528 1.94391 1.92911 1.84946 1.88778 1.98131 1.92790 1.93436 1.88281 1.85524 1.90746 1.92268 1.98241 1.89052 1.90485 1.80520 1.94573 1.94330 1.93292 1.92680 1.90836 2.13248 2.14124 2.00946 2.14399 2.02556 2.11351 1.95686 1.86215 1.87617 1.92043 1.92530 1.92150 2.08152 2.14644 2.05522 2.09811 2.16958 2.01548 1.93905 1.91048 1.91356 1.90892 1.91007 1.88081 1.95607 1.89597 1.89914 1.92072 1.92065 1.86899 1.93187 1.94225 1.93348 1.90112 1.85404 1.89855 2.10975 2.10647 2.06640 2.11069 2.08192 2.09058 2.11020 2.08255 2.09043 2.09644 2.09250 2.09424 2.09695 2.09232 2.09391 2.08571 2.09895 2.09852 1.55503 -0.61141 -2.73586 0.55548 2.70143 -1.48902 -3.11988 -1.11081 1.02794 -3.03927 -0.96166 1.17470 1.64036 -2.57416 -0.34735 -1.42794 0.64073 2.86753 0.10421 -3.04109 -3.11051 0.02738 3.05189 -0.10658 -0.01251 3.11221 0.00203 -3.13583 3.11080 -0.02707 1.54459 -2.63501 -0.57424 -1.56691 0.53667 2.59745 -3.12612 0.01075 -0.01754 3.11934 0.42569 -1.64179 2.55262 -1.71196 2.50376 0.41498 2.43219 0.36471 -1.72406 1.98788 -2.25462 -0.16885 -0.09551 1.94518 -2.25224 -2.17951 -0.13882 1.94695 -2.33160 1.85352 -0.26577 -0.27085 -2.36892 1.79498 1.82309 -0.27498 -2.39427 -3.08457 1.11219 -1.00396 -1.01631 -3.10273 1.06431 1.09495 -0.99147 -3.10762 -0.00543 3.13093 -3.12931 0.00704 3.11478 1.00478 -1.05492 1.04533 -1.06467 -3.12437 -1.07805 3.09514 1.03544 -3.14012 0.00641 0.00644 -3.13022 2.12753 0.01083 -2.10369 -1.01923 -3.13592 1.03273 -3.13819 -1.01217 1.01689 -1.02726 1.09875 3.12781 1.02946 -3.12771 -1.09865 -1.60765 1.49728 2.56375 -0.61451 0.50812 -2.67014 3.10460 -0.03958 -0.00115 3.13785 -3.10472 0.04075 0.00111 -3.13661 0.00015 3.13793 -3.13884 -0.00106 -0.00005 -3.13752 3.13764 0.00018 0.00092 3.13859 -3.13686 0.00082 -0.00097 -3.13864 3.13649 -0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.009119 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.054731e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 15 16 16 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 8 11 9 35 12 42 13 17 8 13 14 13 15 17 10 27 10 11 28 29 30 12 31 32 33 16 34 18 36 37 17 20 19 38 39 21 40 41 43 44 45 22 23 24 46 25 47 26 48 26 49 50 1.4817 1.4757 1.4701 0.9925 1.4785 0.9879 1.2646 1.2687 1.4847 1.4242 1.4002 1.408 1.4875 1.4367 1.5476 1.0984 1.5508 1.5592 1.1061 1.1014 1.1014 1.5241 1.1099 1.1072 1.109 1.3733 1.0955 1.5438 1.1031 1.1029 1.4676 1.5094 1.5531 1.1059 1.1059 1.5218 1.108 1.1078 1.1051 1.1034 1.1052 1.4188 1.4194 1.4135 1.0974 1.413 1.0975 1.4142 1.0962 1.4145 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 12 8 8 13 13 13 15 1 1 1 6 6 10 2 2 2 10 10 11 8 8 8 9 9 29 1 1 1 9 9 12 3 3 3 11 11 32 4 4 6 6 6 16 7 7 7 18 18 36 14 14 17 5 5 7 15 15 15 19 19 38 18 18 18 21 21 40 16 16 16 43 43 44 19 19 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 35 42 13 14 14 15 17 17 6 10 27 10 27 27 10 11 28 11 28 28 9 29 30 29 30 30 9 12 31 12 31 31 11 32 33 32 33 33 6 7 7 16 34 34 18 36 37 36 37 37 17 20 20 7 16 16 19 38 39 38 39 39 21 40 41 40 41 41 43 44 45 44 45 45 22 23 23 24 46 46 25 47 47 26 48 48 26 49 49 25 50 50 106.7665 107.1837 110.2131 116.3113 121.8886 121.6637 116.8735 125.5962 117.505 111.7155 104.6229 105.2186 114.2752 105.6301 115.1294 109.4169 111.3462 109.5043 104.582 111.3826 110.5367 105.9699 108.1532 113.5243 110.4498 110.8386 107.8798 106.3059 109.2756 110.1579 113.5738 108.3312 109.1471 103.432 111.4814 111.3406 110.7493 110.4023 109.3376 122.1874 122.6755 115.1367 122.8409 116.0507 121.1013 112.1236 106.6891 107.4997 110.0266 110.3131 110.0957 119.2649 122.9765 117.7579 120.2143 124.3076 115.4775 111.098 109.4604 109.641 109.3715 109.4429 107.7617 112.0775 108.6273 108.8152 110.0481 110.0468 107.0826 110.6856 111.2891 110.7761 108.9284 106.2277 108.7775 120.8833 120.6884 118.3959 120.9333 119.2845 119.7821 120.9051 119.3219 119.7727 120.1167 119.8913 119.9916 120.1467 119.8815 119.9714 119.5022 120.2616 120.2359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 35 35 35 42 42 42 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 17 17 13 13 13 17 17 17 13 13 15 15 1 1 1 6 6 6 27 27 27 2 2 2 11 11 11 28 28 28 2 2 2 10 10 10 28 28 28 1 1 1 9 9 9 31 31 31 6 6 34 34 7 7 7 36 36 36 37 37 37 14 14 20 20 14 14 14 17 17 17 15 15 15 38 38 38 39 39 39 18 18 40 40 41 41 19 19 23 23 19 19 22 22 21 21 46 46 21 21 47 47 22 22 48 48 23 23 49 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 8 8 11 11 11 9 9 9 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 10 27 9 12 31 10 11 28 11 32 33 1 10 27 1 10 27 4 7 4 7 16 34 16 34 4 6 4 6 18 36 37 18 36 37 5 16 5 16 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 1 12 31 1 12 31 1 12 31 3 32 33 3 32 33 3 32 33 17 20 17 20 19 38 39 19 38 39 19 38 39 5 7 5 7 43 44 45 43 44 45 21 40 41 21 40 41 21 40 41 22 23 22 23 22 23 24 46 24 46 25 47 25 47 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 89.1417 -35.0004 -156.7231 31.743 154.6816 -85.4159 -178.8062 -63.6956 58.8521 -174.0255 -54.9856 67.4128 93.9795 -147.4843 -19.9007 -81.8395 36.6966 164.2803 5.9473 -174.26 -178.2235 1.5692 174.8866 -6.0729 -0.7097 178.3308 0.1096 -179.6819 178.226 -1.5656 88.5406 -150.9411 -32.8657 -89.7325 30.7857 148.8612 -179.0971 0.6367 -0.9914 178.7424 24.4246 -94.0182 146.3041 -98.0647 143.4926 23.8149 139.3876 20.9448 -98.7329 113.8188 -129.2722 -9.7645 -5.5545 111.3545 -129.1378 -124.9699 -8.0608 111.4468 -133.4793 106.328 -15.109 -15.4143 -135.607 102.9559 104.5692 -15.6235 -137.0606 -176.6623 63.7938 -57.4521 -58.1649 -177.7088 61.0453 62.8153 -56.7286 -177.9745 -0.3114 179.3886 -179.3047 0.3953 178.4257 57.5356 -60.475 59.862 -61.0281 -179.0387 -61.7981 177.3118 59.3012 -179.9235 0.355 0.3609 -179.3606 122.0391 0.7562 -120.397 -58.2566 -179.5395 59.3073 -179.77 -57.9603 58.2927 -58.8276 62.9821 179.2351 59.0144 -179.1759 -62.9229 -92.1831 85.7174 146.8241 -35.2754 29.0475 -153.052 177.8827 -2.2621 -0.065 179.7903 -177.8889 2.3322 0.0629 -179.7161 0.0088 179.7901 -179.8457 -0.0645 -0.0047 -179.7682 179.7732 0.0097 0.0505 179.827 -179.7305 0.046 -0.0526 -179.8292 179.7108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21369999999973 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7.029132 7.801959 8.571132 7.068380 9.312682 11.562500 10.154854 11.578981 12.867189 7.429376 9.231410 6.085166 8.955157 7.854469 4.647351 3.860658 9.966905 2.464281 1.413506 2.820599 0.000000 10.983505 12.067311 14.243033 7.733562 6.959065 8.806804 6.996002 9.845323 11.919001 10.630428 11.944164 13.336444 7.748922 9.117921 6.048022 8.509203 7.363053 4.602345 3.858770 9.213136 2.464013 2.820047 1.413008 2.443573 0.000000 11.234931 12.482062 14.617896 7.905900 7.912436 9.192045 7.577385 10.065210 12.207573 10.827379 12.284905 13.641873 8.116395 9.669727 6.633240 9.236462 8.139189 5.136734 4.373668 10.073410 2.852414 2.450305 2.450517 1.414200 1.414517 0.000000 2.063052 4.463804 5.515842 2.233826 5.981593 2.071087 3.853385 1.098357 3.379339 2.246132 3.269858 4.371962 2.454860 3.362278 4.803057 4.501446 4.750952 5.370767 6.644192 5.871587 7.516201 7.631772 8.505264 8.687092 9.465062 9.551349 0.000000 3.064919 2.114341 2.698676 6.026659 8.115473 4.364839 6.741810 3.270364 1.106128 2.208955 2.205562 2.602745 5.656303 4.501206 8.085639 5.816048 6.901014 8.802743 10.244931 6.466993 11.123163 11.376149 11.893452 12.340868 12.820068 13.033598 3.984328 0.000000 2.913861 3.267484 4.778337 4.524267 7.373006 3.385262 5.646448 2.161107 2.193607 1.101450 3.145896 4.102476 4.407269 4.019870 6.828432 5.353548 6.122444 7.239670 8.636869 6.353588 9.331628 9.407533 10.157321 10.277914 10.969634 11.029029 2.386755 2.343444 0.000000 3.325654 2.465834 5.031600 4.460705 6.126996 2.664247 4.817559 2.229072 2.198503 1.101393 3.278759 4.617812 3.889401 2.760334 6.153040 3.980945 4.941786 6.518412 8.028543 4.799433 8.705537 8.994051 9.331825 9.846786 10.156639 10.400490 2.886844 2.898126 1.780777 0.000000 2.130371 2.483809 2.601892 4.952865 5.976557 3.078984 4.943340 2.843597 2.179795 3.058729 1.109943 2.159804 4.240295 2.878478 6.290202 3.882791 4.883717 7.384613 8.760911 4.528513 9.909570 10.466090 10.631712 11.623893 11.773165 12.237899 3.845913 3.008968 3.952921 3.608691 0.000000 2.741468 4.371762 2.147265 5.995281 7.954771 4.888644 6.620313 4.159147 3.538724 4.522295 2.178238 1.107224 5.729953 5.164364 7.719577 6.160283 6.886779 8.935006 10.136970 6.907325 11.375532 11.786863 12.290349 13.013864 13.472201 13.812608 4.769149 3.692022 4.967298 5.433353 2.486131 0.000000 2.685639 4.019239 2.146861 6.087934 8.694496 5.010714 7.112905 3.846282 2.847282 3.774176 2.175159 1.108972 5.980079 5.461072 8.261091 6.693019 7.505293 9.259575 10.525945 7.525298 11.610364 11.847647 12.561660 12.970787 13.627196 13.821806 4.321005 2.524426 3.861751 4.788312 3.087536 1.808024 0.000000 3.264207 2.253553 4.627921 4.475473 4.560433 2.123204 3.852370 2.682494 2.666716 2.593891 2.904094 4.362060 3.425539 1.095544 5.339482 2.154197 3.461009 6.072465 7.589281 2.780234 8.517074 9.141819 9.024527 10.153244 10.047123 10.576532 3.690965 3.747298 3.685241 2.311075 2.445977 4.874470 5.027144 0.000000 4.017912 0.992456 2.629875 6.769926 7.375443 4.582729 6.666888 4.188864 2.002033 3.317284 2.687047 3.298567 5.987386 3.995158 8.134335 4.982814 6.335567 8.953635 10.455144 5.108293 11.398716 11.916297 11.959229 12.906796 12.946173 13.397644 5.218635 2.347626 4.042658 3.444545 2.555439 4.144069 3.924550 2.963350 0.000000 6.251875 7.938930 9.225919 3.767199 2.355588 4.446066 2.090940 5.727234 7.722997 6.973409 7.106289 8.303227 3.312271 4.688651 1.103100 3.987692 2.552834 2.183267 2.796304 4.992053 4.209744 5.278712 4.815578 6.572277 6.204987 6.970622 5.720490 8.753484 7.693889 6.904045 6.671194 8.121235 8.857607 5.772876 8.560906 0.000000 5.374194 7.710558 8.745470 2.399140 3.752068 3.935724 2.101350 4.880434 7.171151 6.283724 6.512516 7.616847 2.548431 4.702648 1.102863 4.519892 3.344877 2.186748 2.816336 5.848756 4.227527 4.861717 5.268143 6.243918 6.565550 6.985927 4.582352 8.091901 6.813289 6.417151 6.344283 7.440183 7.978616 5.763998 8.379625 1.808076 0.000000 6.982631 8.075258 10.071595 4.116264 2.986678 4.712998 2.748945 5.958834 7.958405 6.870229 7.822972 9.222997 3.711004 4.929512 2.178059 4.300627 3.097850 1.105870 2.185041 5.225817 2.786279 3.830264 3.125509 4.846065 4.308843 5.047816 5.834074 8.951983 7.450500 6.490200 7.539085 9.326803 9.650565 5.934749 8.882193 2.521636 3.094995 0.000000 6.241016 7.881935 9.662816 2.951074 4.176596 4.267015 2.774631 5.186089 7.457947 6.205917 7.318549 8.640200 3.079898 4.969112 2.180421 4.815927 3.788049 1.105916 2.185999 6.062450 2.788882 3.215992 3.759999 4.376483 4.790941 5.051000 4.761526 8.341284 6.576052 6.005870 7.278580 8.767256 8.882793 5.953739 8.737349 3.094671 2.517414 1.786666 0.000000 8.329808 10.061426 11.566404 5.191609 4.258410 6.429132 4.141655 7.597307 9.790829 8.787012 9.336932 10.567588 5.144915 6.814031 2.763588 6.132802 4.693899 2.176933 1.107996 7.048725 2.167811 3.406393 2.719306 4.592416 4.106882 4.876079 7.327882 10.775719 9.333151 8.616339 9.030790 10.435705 10.991998 7.896800 10.787063 2.547730 3.138606 2.523052 3.091241 0.000000 7.724851 9.911906 11.217910 4.332861 5.164322 6.114993 4.162863 7.013566 9.394158 8.283624 8.924290 10.068923 4.715505 6.847083 2.769156 6.507804 5.178215 2.179259 1.107824 7.691936 2.167664 2.695485 3.425334 4.091517 4.605806 4.875860 6.512746 10.279821 8.657047 8.262783 8.819743 9.944679 10.330739 7.915517 10.673081 3.117749 2.576225 3.092151 2.526496 1.782153 0.000000 4.450550 4.163102 0.987905 7.919335 9.418854 6.359296 8.360240 5.558460 3.792437 5.241312 3.242913 2.042335 7.497539 6.285092 9.632699 7.309817 8.362552 10.750132 12.079937 7.694749 13.235613 13.663000 14.041218 14.809952 15.159994 15.525999 6.329035 3.485648 5.604216 5.985072 3.485449 2.403476 2.476726 5.600895 3.494516 10.024731 9.513520 10.979095 10.543287 12.387078 12.008234 0.000000 6.049994 5.362200 7.091755 6.149557 2.869726 4.477968 4.175619 5.717602 6.070034 6.107621 5.787218 6.985050 4.902890 3.266182 5.238242 2.162881 2.831258 6.079000 7.317435 1.105119 8.336921 9.413654 8.451812 10.451674 9.591903 10.536469 6.534458 7.130929 7.189273 5.735146 4.838632 7.054876 7.912768 3.563013 5.653882 4.964410 6.010392 5.618726 6.569550 7.119964 7.893990 7.905268 0.000000 5.508869 3.915756 6.184576 6.166849 3.985275 4.059485 4.624312 5.037636 4.874365 4.989673 4.998766 6.263138 4.925233 2.660426 5.950598 2.169106 3.484242 6.628782 8.052311 1.103350 8.939881 9.847414 9.106661 10.799451 10.126533 10.931504 5.972694 5.872988 6.054358 4.466210 4.167153 6.601488 7.120376 2.444887 4.264455 5.987126 6.676566 6.157126 6.846106 8.077867 8.617405 7.063438 1.797147 0.000000 6.465896 5.407933 7.799692 6.126644 2.888581 4.467776 4.175839 5.739004 6.186532 5.909191 6.299396 7.676557 4.889812 3.258278 5.232745 2.164046 2.840105 5.640691 6.960238 1.105153 7.709223 8.730006 7.673713 9.599844 8.647664 9.565962 6.467148 7.232697 6.909957 5.256248 5.542583 7.952657 8.471233 3.545211 5.915718 5.148079 6.161292 4.952395 6.008680 6.897100 7.692461 8.703677 1.767842 1.795484 0.000000 8.764283 10.809195 12.379267 5.291784 6.939508 7.177716 5.726870 7.812848 10.204628 8.855606 10.028245 11.205549 5.912146 8.045243 4.664004 7.923339 6.791963 3.515937 2.759160 9.140359 2.177233 1.097390 3.432935 2.177889 3.917431 3.442817 7.099344 10.963922 8.971195 8.752121 10.129704 11.258331 11.274289 9.010522 11.680415 5.297414 4.515750 4.181623 3.124298 3.724538 2.479860 13.201945 9.574793 9.959222 9.007926 0.000000 9.896311 10.962640 12.994468 6.819063 5.106741 7.669728 5.568885 8.899416 10.910774 9.798796 10.764062 12.142921 6.602634 7.814017 4.579466 6.998181 5.733454 3.411394 2.756383 7.609006 2.178234 3.433171 1.097476 3.918064 2.177411 3.443003 8.689990 11.902439 10.325955 9.361846 10.433355 12.180211 12.576444 8.798689 11.759483 4.443545 5.265879 2.960577 4.065235 2.525767 3.755740 13.891625 7.816488 8.614399 7.092860 4.340605 0.000000 10.829077 12.485098 14.375278 7.462884 8.723210 9.113226 7.793867 9.711902 11.970493 10.517422 12.027027 13.270394 7.995114 9.873141 6.855082 9.717534 8.674470 5.465127 4.735090 10.790987 3.453781 2.178068 3.916764 1.096182 3.438530 2.179772 8.996451 12.679756 10.529376 10.251136 12.163233 13.442214 13.286469 10.760062 13.417030 7.431080 6.898837 5.753105 5.037545 5.538314 4.789261 15.237570 11.322890 11.576490 10.458857 2.504872 5.014228 0.000000 11.764251 12.617202 14.907953 8.613938 7.346404 9.504997 7.677286 10.605766 12.577584 11.322987 12.646821 14.070877 8.518038 9.684233 6.796777 8.976954 7.870960 5.397347 4.732647 9.525674 3.453636 3.916216 2.177518 3.438347 1.096187 2.179843 10.298782 13.499495 11.705631 10.775952 12.416489 14.223244 14.408338 10.581892 13.484856 6.846811 7.411357 4.934971 5.669184 4.812737 5.558442 15.838574 9.877450 10.439241 8.859466 5.013599 2.504100 4.346602 0.000000 12.176521 13.312857 15.537082 8.885380 8.896157 10.130362 8.600329 10.964141 13.057922 11.647660 13.211840 14.579544 9.103809 10.590875 7.704398 10.172784 9.127103 6.193568 5.469576 10.963153 3.948352 3.444621 3.444491 2.182468 2.182478 1.095940 10.437035 13.855780 11.802081 11.179547 13.188689 14.789713 14.731618 11.460123 14.244897 8.048676 8.063572 6.051867 6.055232 5.952253 5.952175 16.454222 11.459422 11.792559 10.401262 4.349070 4.348733 2.514451 2.514011 0.000000 0.4562469 0.0729524 0.0686511 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= 284 284 284 284 284 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 16226 LenP2D= 49372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.13D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 283 283 283 284 284 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1221.92489196864 -1221.66120930637 0.263682662267 -1222.27376344955 -0.612554143173 -1222.37721777323 -0.103454323685 -1222.47913310897 -0.101915335734 -1222.48748568762 -0.008352578658 -1222.48862237750 -0.001136689878 -1222.48885655091 -0.000234173405 -1222.48888304836 -0.000026497451 -1222.48882942305 0.000053625312 -1222.48883275551 -0.000003332462 -1222.48883061103 0.000002144482 -1222.48883432455 -0.000003713526 -1222.48883448610 -0.000000161548 -1222.48883449166 -0.000000005562 -1222.48883449186 -0.000000000201 -1222.48883449191 -0.000000000051 -1222.48883449196 -0.000000000049 -1222.48883449 18 1.217660016955e+03 -7.454580433569e+03 2.714644384489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. 1.92001268e+00 1.51363424e+00 -9.00580869e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000792053 -0.001684451 0.016590998 -0.002719512 -0.010809721 -0.024406064 0.025312025 -0.004129266 -0.011767859 -0.021288109 0.044074998 0.045861547 -0.044278505 -0.062718440 -0.016740305 -0.009787294 -0.005120283 -0.002721826 0.007811277 0.004802377 0.003488420 -0.018703163 -0.001051611 0.007931101 0.002849518 -0.001023281 0.003044709 -0.006458521 0.014365663 -0.004324902 0.004588595 0.004053523 0.013633576 -0.001604924 -0.013145071 0.007042386 0.019866498 -0.034550240 -0.039858189 0.006021123 0.020118788 0.010662376 0.008101191 -0.005472735 0.002157613 -0.011248406 -0.011443157 -0.002509186 0.037321529 0.060833702 0.020346090 0.004260310 0.001122185 -0.002552727 -0.002044782 -0.004048351 0.006294995 0.001054294 -0.011693879 -0.009658421 0.002925711 -0.007165667 0.008771015 0.002087088 0.002434149 0.002165491 0.000553203 -0.003311848 -0.001850222 -0.001133276 0.010672920 0.002240486 -0.005496961 -0.004371849 -0.008606651 -0.006861909 0.005260819 -0.004621449 -0.002939507 -0.009494366 -0.015188052 -0.000351470 0.002439800 0.004566613 0.001446960 -0.001360846 0.003514027 0.004737890 -0.001702155 0.005704858 0.006543377 0.005302829 -0.003995035 -0.007286275 0.003421827 -0.001276183 -0.006515247 0.002306432 0.001558752 -0.006534415 0.000052254 0.001780792 0.006744111 -0.003371121 -0.001389874 0.003538171 0.007399046 -0.003254570 0.000951848 0.000241131 -0.006860812 -0.000157928 -0.001858579 0.002078270 -0.000312958 -0.001762986 0.002229116 0.001511147 0.000351441 -0.002320077 0.001835170 0.001548066 -0.001382982 0.003063285 0.007651978 -0.004496668 0.004017201 -0.002972133 0.000173418 0.002683141 0.001975565 -0.003621537 -0.000625413 0.001827642 0.002403301 0.003143667 0.001493140 0.004779552 0.001022949 -0.005739471 -0.000448988 -0.001095417 0.005063153 0.001253170 -0.003093333 -0.001966698 -0.003763625 -0.004246006 0.003154775 -0.002656471 0.062718440 0.013031100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1222.51627587454 -1222.51630252559 -0.000026651053 -1222.51630164799 0.000000877599 -1222.51630277893 -0.000001130938 -1222.51630281276 -0.000000033833 -1222.51630283157 -0.000000018810 -1222.51630283309 -0.000000001514 -1222.51630283327 -0.000000000180 -1222.51630283321 0.000000000060 -1222.51630283 9 1.216680680845e+03 -7.426099849700e+03 2.701065838176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789971 -18.785107 -18.778029 -18.745951 -18.738798 -14.066408 -14.055180 -10.040131 -10.006223 -10.002163 -9.973068 -9.968096 -9.965221 -9.957872 -9.927066 -9.924962 -9.923724 -9.906473 -9.898326 -9.898185 -9.897181 -9.895408 -9.895121 -9.894394 -9.893622 -9.890898 -0.987472 -0.968763 -0.951912 -0.947702 -0.942963 -0.890085 -0.855116 -0.769272 -0.746783 -0.726080 -0.717178 -0.712356 -0.675894 -0.664603 -0.647994 -0.634978 -0.623327 -0.595920 -0.578312 -0.553098 -0.545548 -0.537374 -0.536497 -0.512769 -0.511088 -0.501271 -0.485781 -0.466912 -0.454367 -0.451714 -0.440600 -0.430581 -0.419101 -0.417152 -0.413925 -0.401156 -0.395470 -0.388203 -0.378465 -0.376398 -0.374914 -0.372812 -0.366445 -0.364050 -0.359132 -0.356889 -0.351532 -0.344345 -0.337205 -0.335407 -0.330302 -0.327639 -0.323413 -0.317977 -0.307796 -0.301739 -0.299709 -0.293124 -0.287559 -0.284570 -0.280432 -0.250127 -0.244741 -0.238083 -0.232224 -0.226871 -0.216967 -0.208675 -0.207641 -0.203435 -0.071641 -0.034941 -0.029269 -0.027037 -0.005540 0.036487 0.045511 0.064984 0.074979 0.078765 0.085335 0.093674 0.096160 0.097726 0.099559 0.103590 0.104967 0.108257 0.114447 0.120331 0.121960 0.127076 0.128792 0.135915 0.138294 0.142796 0.147603 0.149042 0.154097 0.157753 0.164773 0.168971 0.172130 0.173551 0.177304 0.180206 0.186260 0.191258 0.194908 0.203569 0.207359 0.210159 0.214392 0.219002 0.227075 0.230420 0.236274 0.238053 0.244566 0.251251 0.256705 0.262532 0.264157 0.271391 0.272098 0.274388 0.289836 0.293981 0.299630 0.301054 0.303692 0.309823 0.313829 0.317994 0.322643 0.331698 0.332744 0.338208 0.345334 0.353777 0.355937 0.358414 0.360801 0.366838 0.373712 0.377167 0.378640 0.380564 0.382339 0.398688 0.398969 0.405476 0.410451 0.413497 0.415777 0.419017 0.427491 0.431847 0.441870 0.446921 0.457430 0.463043 0.469870 0.479426 0.483503 0.490121 0.495668 0.499148 0.509312 0.520500 0.526981 0.534083 0.544311 0.557659 0.561829 0.577209 0.591125 0.605833 0.619812 0.623941 0.625400 0.638437 0.644191 0.653305 0.669506 0.673798 0.678603 0.689191 0.713180 0.731416 0.746652 0.754000 0.759967 0.767667 0.782164 0.798457 0.812214 0.821917 0.830026 0.844295 0.858830 0.864763 0.877659 0.881144 0.895845 0.903543 0.911828 0.915725 0.923674 0.926827 0.943364 0.954098 0.962173 0.968660 0.981176 0.997558 1.006222 1.010281 1.027328 1.032357 1.039613 1.051300 1.065970 1.072669 1.079354 1.083470 1.094820 1.105844 1.117010 1.132533 1.138573 1.144135 1.160041 1.166856 1.178545 1.187878 1.223544 1.228639 1.233562 1.246232 1.283200 1.298531 1.309070 1.355418 1.365879 1.394300 1.413290 1.480144 1.493515 1.556902 1.579884 1.612179 1.705956 1.718482 1.746163 1.786581 22.320675 22.362333 22.411738 22.434005 22.519682 22.526074 22.549079 22.561879 22.563795 22.592308 22.609794 22.626248 22.637858 22.656470 22.674782 22.683161 22.684453 22.757614 22.785894 31.488868 31.520933 41.437955 41.500668 41.538473 41.556618 41.573511 29.119566 29.117135 29.118321 29.117367 29.117289 22.044378 22.044573 15.958154 15.955964 15.959611 15.959637 15.958770 15.956770 15.953526 15.957694 15.953520 15.955245 15.955719 15.956068 15.955879 15.956381 15.954962 15.955022 15.956969 15.956205 15.957440 2.190882 2.338968 2.546361 2.546294 2.583632 2.255852 2.173137 1.472919 1.639175 1.744651 1.503664 1.630392 1.583239 1.602976 1.605087 1.709508 1.636486 1.737371 1.559029 1.675332 1.547032 1.507748 1.471458 1.426767 1.353716 1.455732 1.533423 1.439462 1.403259 1.049742 1.324154 1.370076 1.361614 1.055818 1.580729 1.400301 1.357865 1.317857 1.535587 1.845939 1.504039 1.314697 1.586571 1.213165 1.417978 1.722774 1.524233 1.545244 1.389941 1.496636 1.512405 1.354660 2.025040 1.264786 1.902460 1.252874 1.574101 1.303777 1.825417 1.699160 1.195258 2.148560 2.315258 2.283687 2.119703 2.243659 1.131570 2.094174 1.616070 1.837049 1.883578 2.156634 1.370327 1.468241 1.692545 1.602488 1.982276 1.766714 1.841966 1.635361 1.509243 1.162503 1.778392 1.568353 1.566103 1.465744 1.627461 1.573080 1.348355 1.427838 1.742671 1.226237 1.392797 1.623950 1.219170 1.204343 1.399056 1.611903 1.557715 1.611658 1.426000 1.339573 1.622396 1.319059 1.328255 1.413434 1.451512 1.523559 1.646356 1.553523 1.841006 1.339360 1.688272 1.586339 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0.83099 0.82502 0.71394 1.00050 1.02948 1.06013 0.15166 0.18547 0.22902 1.15927 0.83091 0.82645 0.73544 1.01178 1.00197 1.05476 0.22115 0.12015 0.26484 1.17450 0.81397 0.75182 0.56991 0.82330 0.84378 0.85008 0.03038 0.10592 0.10577 1.17447 0.81407 0.74633 0.54836 0.92401 0.83783 0.77583 0.18244 0.07521 0.03384 1.17424 0.81416 0.72454 0.65128 0.85524 0.92622 0.90584 0.07257 0.23921 0.16379 1.17444 0.81392 0.74870 0.53520 0.78835 0.92766 0.83922 -0.02739 0.13761 0.05741 1.17441 0.81416 0.74476 0.65015 0.78092 0.94236 0.86119 0.09498 0.23137 0.12281 1.17442 0.81434 0.79056 0.13340 0.83431 0.84811 0.82682 0.11582 0.09180 0.10584 1.17437 0.81394 0.76275 0.50191 0.93482 0.85145 0.81161 0.19723 0.04569 0.17627 1.17431 0.81419 0.73413 0.65151 0.77564 0.97391 0.88779 0.02639 0.16286 0.14792 1.17430 0.81394 0.74388 0.44840 0.86617 0.88891 0.85864 -0.02910 -0.01039 0.05238 1.17452 0.81391 0.78797 0.26707 0.88035 0.80885 0.80694 0.09838 0.10617 0.12989 1.17431 0.81420 0.72779 0.61440 0.83826 0.92119 0.89605 0.03479 0.19931 0.16467 1.17425 0.81418 0.72005 0.70106 0.85937 0.92069 0.89623 0.07467 0.22414 0.17569 1.17419 0.81432 0.72382 0.73348 0.93108 0.90408 0.89734 0.21541 0.18723 0.19275 1.17443 0.81396 0.75725 0.40003 0.84697 0.89393 0.82878 -0.01512 -0.18510 -0.01355 1.17440 0.81405 0.75187 0.55275 0.86088 0.89880 0.85047 0.17148 0.10374 0.23758 1.17440 0.81405 0.75175 0.55276 0.85680 0.91658 0.83742 0.12905 0.22478 0.14944 1.17442 0.81415 0.75554 0.51876 0.85178 0.91643 0.83383 0.09210 0.16160 0.10957 1.17442 0.81415 0.75552 0.51980 0.85717 0.90085 0.84416 0.13283 0.03094 0.20006 1.17442 0.81418 0.75436 0.53270 0.86613 0.89720 0.83985 0.18076 0.03583 0.14925 0.50984 0.20437 0.51743 0.23545 0.51258 0.22826 0.50750 0.22060 0.51373 0.24547 0.51397 0.25702 0.51278 0.27566 0.50577 0.16045 0.47958 0.15489 0.50850 0.24722 0.50964 0.24765 0.51289 0.24692 0.51268 0.24881 0.51252 0.27701 0.51307 0.27735 0.48612 0.14787 0.50601 0.24981 0.51030 0.27305 0.50602 0.24927 0.51622 0.24946 0.51596 0.24818 0.51644 0.26179 0.51640 0.26147 0.51620 0.25837 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.249251 -0.469695 -0.480474 -0.274514 -0.252632 -0.185407 -0.226702 -0.069431 -0.112402 -0.527090 0.004869 -0.417119 0.264586 -0.270042 -0.348637 0.192882 0.125955 -0.384959 -0.560325 -0.773693 0.498426 -0.416010 -0.407026 -0.228173 -0.229890 -0.244671 0.285789 0.247112 0.259164 0.271898 0.240803 0.229005 0.211553 0.333781 0.365525 0.244285 0.242715 0.240184 0.238512 0.210473 0.209572 0.366012 0.244181 0.216648 0.244710 0.234322 0.235853 0.221770 0.222129 0.225429 0.00000 2.57672664e+00 7.47612139e-01 -1.21201156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5494 1.9002 -0.3081 6.8264 -108.3711 -154.9069 -156.8524 0.9815 8.4556 -2.6634 31.6724 -14.8634 -16.8089 0.9815 8.4556 -2.6634 387.4292 24.9882 27.3829 13.5683 38.4212 39.2283 -3.4872 -27.9863 7.9712 2.0093 -13937.4764 -1976.8070 -1309.0992 -31.7103 1313.5893 -84.5884 -232.4853 291.3963 -201.1859 -2926.6435 -2986.5991 -532.8339 16.3961 31.3115 -45.4342 0 -1222.5163028 7.401E-9 2.441E-5 23.5476283,-11.0505969,-12.4970314,0.729714,6.2865051,-1.9801881 C01 [X(C19H24N2O5)] 2.5767266 0.7476121 -0.1212012 @ 0.000037986 -0.000040317 -0.000010920 0.000023614 0.000048984 0.000051854 0.000039760 -0.000023091 -0.000001355 0.000009487 0.000006962 -0.000021404 -0.000002066 -0.000036175 0.000001893 -0.000062492 0.000030124 0.000018704 0.000020651 0.000028156 -0.000010744 -0.000040917 -0.000035235 0.000009672 0.000024279 -0.000116762 -0.000042130 -0.000037829 0.000071510 0.000032259 -0.000058657 0.000088349 -0.000009905 0.000027178 -0.000022711 0.000045014 0.000018062 -0.000014259 0.000033019 0.000035966 0.000003533 0.000016693 -0.000030587 -0.000010431 -0.000018683 0.000067268 -0.000039281 -0.000044191 -0.000008351 0.000041690 -0.000012362 0.000025431 -0.000000522 0.000000978 0.000000183 -0.000003953 0.000010200 -0.000054371 0.000012351 0.000054747 0.000003112 -0.000010229 0.000000247 0.000005011 0.000001631 -0.000008756 -0.000009908 0.000011876 -0.000002341 0.000004979 0.000003675 0.000007236 -0.000001366 -0.000003192 -0.000005390 -0.000001216 0.000010145 -0.000001453 0.000010484 0.000021418 -0.000010307 -0.000006173 0.000005850 0.000014061 -0.000012044 -0.000010409 -0.000015317 0.000006590 -0.000014729 0.000000511 -0.000001754 -0.000025407 -0.000020155 -0.000015626 0.000013011 -0.000006768 -0.000009076 -0.000010291 -0.000002557 -0.000011791 -0.000001909 0.000001187 -0.000016286 -0.000004542 0.000011100 -0.000003275 -0.000005427 0.000005290 0.000002770 -0.000006052 -0.000005873 -0.000000495 -0.000000113 0.000000417 -0.000003111 0.000006714 -0.000000688 -0.000001419 0.000003104 -0.000013629 0.000000553 0.000001252 -0.000000143 0.000025926 -0.000012895 -0.000012519 -0.000002402 0.000004731 -0.000002806 0.000006918 0.000018298 -0.000014310 -0.000002381 -0.000005215 -0.000021085 -0.000000347 0.000005681 0.000006811 0.000000249 -0.000002536 -0.000003023 0.000000007 0.000006414 0.000001944 -0.000001077 0.000002834 -0.000003096 -0.000001450 0.000007389 -0.000001928 336.21369999999973 AuxInfo=1/0/N:20,26,24,25,18,22,23,19,15,10,14,12,16,21,9,11,8,17,13,7,6,3,2,5,4,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,13.3,14.3,18.3,19.3,24.1,25.1/rA:50OOOO1O1NNCCCCCC3C3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2;s8s9;s1s9;s3s11;s4s6s7;s6;s7;s14;s5s7s16;s15;s18;s16;s19;s21;s21;s22;s23;s24s25;s8;s9;s10;s10;s11;s12;s12;s14;s2;s15;s15;s18;s18;s19;s19;s3;s20;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000266681 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H24N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21369999999973 0 1 AuxInfo=1/0/N:20,26,24,25,18,22,23,19,15,10,14,12,16,21,9,11,8,17,13,7,6,3,2,5,4,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,13.3,14.3,18.3,19.3,24.1,25.1/rA:50OOOO1O1NNCCCCCC3C3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2;s8s9;s1s9;s3s11;s4s6s7;s6;s7;s14;s5s7s16;s15;s18;s16;s19;s21;s21;s22;s23;s24s25;s8;s9;s10;s10;s11;s12;s12;s14;s2;s15;s15;s18;s18;s19;s19;s3;s20;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3138.inp" -scrdir="/scratch/" chk=000266681-Freq.chk nprocshared=4 mem=7GB #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 000266681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000051 0.063203 0.024492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.131651e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2285.8369815271 308 720 308 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:20,26,24,25,18,22,23,19,15,10,14,12,16,21,9,11,8,17,13,7,6,3,2,5,4,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,13.3,14.3,18.3,19.3,24.1,25.1/rA:50OOOO1O1NNCCCCCC3C3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2;s8s9;s1s9;s3s11;s4s6s7;s6;s7;s14;s5s7s16;s15;s18;s16;s19;s21;s21;s22;s23;s24s25;s8;s9;s10;s10;s11;s12;s12;s14;s2;s15;s15;s18;s18;s19;s19;s3;s20;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583640 0.000000 3.681357 3.220820 0.000000 3.496967 6.023316 7.117083 0.000000 6.232660 6.798602 8.557868 4.692709 0.000000 2.455110 3.821330 5.442265 2.355035 4.119460 0.000000 4.460643 5.969175 7.494737 2.346085 2.346923 2.390449 0.000000 1.481685 3.446741 4.679654 2.770959 5.600072 1.484689 3.735766 0.000000 2.429109 1.470066 2.854454 5.227815 7.014850 3.361759 5.713644 2.474024 0.000000 2.397542 2.466171 4.324194 4.166529 6.460184 2.547269 4.898600 1.547588 1.550837 0.000000 1.475678 2.502138 2.357074 4.785416 6.640824 3.142607 5.274832 2.373710 1.559156 2.460406 0.000000 2.446550 3.494615 1.478470 5.926268 7.971519 4.585234 6.602062 3.682751 2.579685 3.708069 1.524149 0.000000 3.296417 5.244761 6.634294 1.264583 3.660843 1.424177 1.407982 2.471243 4.710137 3.772530 4.307991 5.617826 0.000000 3.245117 3.291963 5.334462 3.624922 3.631760 1.400167 2.758705 2.522125 3.402405 2.982793 3.334940 4.821064 2.466226 0.000000 5.598461 7.438063 8.808182 2.775538 2.771177 3.749058 1.487529 4.937149 7.095549 6.198793 6.575505 7.811650 2.467508 4.246098 0.000000 4.447393 4.381943 6.392695 4.157484 2.421177 2.435582 2.455965 3.794532 4.712942 4.335091 4.542404 5.957959 2.893152 1.373320 3.818507 0.000000 5.012429 5.707027 7.477275 3.681134 1.268665 2.851963 1.436687 4.333441 5.807966 5.213012 5.460349 6.832917 2.530086 2.451586 2.500153 1.467573 0.000000 6.576626 8.155139 9.878642 3.412700 3.435016 4.522738 2.515135 5.645584 7.846186 6.731995 7.578634 8.899665 3.293986 5.021713 1.543833 4.590353 3.334434 0.000000 7.860635 9.673897 11.243346 4.536426 4.508372 5.975428 3.883613 7.027841 9.308447 8.189521 8.947290 10.194727 4.656666 6.522288 2.553758 6.028683 4.672667 1.553088 0.000000 5.597784 4.671029 6.809996 5.666453 2.899946 3.833219 3.834955 5.053680 5.402988 5.295124 5.356462 6.681410 4.402208 2.533940 5.048357 1.509407 2.548616 5.725723 7.090942 0.000000 8.955207 10.555091 12.366197 5.568524 5.555864 6.974267 5.064458 7.965862 10.221806 8.978809 10.038315 11.339892 5.739089 7.501345 3.913052 7.024333 5.758418 2.550380 1.521751 8.005830 0.000000 9.270645 11.033617 12.805421 5.812711 6.715589 7.461611 5.847295 8.243430 10.564295 9.217575 10.450118 11.707095 6.233137 8.169365 4.773354 7.895101 6.727536 3.423085 2.558333 8.987223 1.418775 0.000000 9.889275 11.117642 13.142683 6.645980 5.717817 7.731029 5.760394 8.839796 10.952822 9.738200 10.852861 12.220235 6.610419 8.041677 4.726702 7.387160 6.148683 3.362601 2.556367 8.145835 1.419359 2.437793 0.000000 10.429069 11.990116 13.932099 7.029133 7.801960 8.571132 7.068380 9.312682 11.562501 10.154854 11.578981 12.867189 7.429377 9.231410 6.085166 8.955158 7.854469 4.647352 3.860658 9.966905 2.464282 1.413506 2.820600 0.000000 10.983505 12.067311 14.243034 7.733562 6.959065 8.806804 6.996003 9.845324 11.919002 10.630428 11.944164 13.336445 7.748922 9.117922 6.048022 8.509204 7.363053 4.602345 3.858770 9.213136 2.464013 2.820047 1.413008 2.443574 0.000000 11.234931 12.482061 14.617897 7.905900 7.912436 9.192045 7.577384 10.065211 12.207573 10.827379 12.284905 13.641873 8.116395 9.669727 6.633240 9.236462 8.139188 5.136733 4.373667 10.073410 2.852414 2.450304 2.450517 1.414201 1.414517 0.000000 2.063052 4.463803 5.515842 2.233825 5.981593 2.071087 3.853384 1.098356 3.379339 2.246132 3.269858 4.371963 2.454861 3.362277 4.803057 4.501445 4.750951 5.370767 6.644191 5.871587 7.516200 7.631772 8.505264 8.687092 9.465062 9.551348 0.000000 3.064919 2.114342 2.698676 6.026659 8.115473 4.364840 6.741811 3.270365 1.106128 2.208955 2.205563 2.602745 5.656304 4.501206 8.085640 5.816048 6.901014 8.802743 10.244932 6.466993 11.123163 11.376149 11.893452 12.340868 12.820068 13.033598 3.984328 0.000000 2.913861 3.267484 4.778338 4.524267 7.373006 3.385263 5.646448 2.161107 2.193607 1.101450 3.145896 4.102477 4.407269 4.019869 6.828431 5.353548 6.122443 7.239671 8.636869 6.353588 9.331627 9.407533 10.157321 10.277913 10.969634 11.029029 2.386755 2.343445 0.000000 3.325654 2.465834 5.031600 4.460705 6.126995 2.664247 4.817559 2.229072 2.198503 1.101392 3.278759 4.617812 3.889401 2.760334 6.153040 3.980944 4.941786 6.518412 8.028542 4.799432 8.705536 8.994051 9.331825 9.846786 10.156639 10.400490 2.886843 2.898126 1.780777 0.000000 2.130371 2.483810 2.601892 4.952866 5.976557 3.078985 4.943340 2.843597 2.179795 3.058729 1.109943 2.159804 4.240295 2.878478 6.290202 3.882791 4.883717 7.384613 8.760911 4.528513 9.909570 10.466091 10.631712 11.623894 11.773166 12.237899 3.845914 3.008969 3.952922 3.608691 0.000000 2.741468 4.371763 2.147266 5.995281 7.954771 4.888644 6.620313 4.159147 3.538724 4.522296 2.178238 1.107224 5.729953 5.164363 7.719577 6.160282 6.886779 8.935006 10.136970 6.907325 11.375532 11.786863 12.290348 13.013864 13.472201 13.812608 4.769150 3.692022 4.967298 5.433353 2.486131 0.000000 2.685639 4.019240 2.146861 6.087934 8.694496 5.010714 7.112905 3.846281 2.847282 3.774176 2.175159 1.108972 5.980079 5.461072 8.261091 6.693019 7.505293 9.259575 10.525945 7.525298 11.610364 11.847647 12.561660 12.970787 13.627196 13.821806 4.321006 2.524425 3.861751 4.788312 3.087536 1.808024 0.000000 3.264207 2.253553 4.627921 4.475473 4.560432 2.123205 3.852370 2.682495 2.666716 2.593891 2.904094 4.362061 3.425539 1.095543 5.339482 2.154197 3.461009 6.072465 7.589281 2.780234 8.517074 9.141819 9.024526 10.153244 10.047124 10.576532 3.690965 3.747298 3.685241 2.311075 2.445977 4.874470 5.027144 0.000000 4.017913 0.992457 2.629876 6.769926 7.375443 4.582730 6.666888 4.188864 2.002032 3.317284 2.687047 3.298567 5.987387 3.995158 8.134335 4.982814 6.335567 8.953636 10.455144 5.108293 11.398715 11.916297 11.959229 12.906796 12.946174 13.397644 5.218635 2.347626 4.042658 3.444545 2.555440 4.144069 3.924549 2.963351 0.000000 6.251875 7.938929 9.225919 3.767199 2.355588 4.446065 2.090939 5.727234 7.722996 6.973409 7.106288 8.303226 3.312270 4.688651 1.103100 3.987692 2.552834 2.183267 2.796305 4.992052 4.209744 5.278712 4.815578 6.572278 6.204988 6.970622 5.720490 8.753484 7.693889 6.904044 6.671193 8.121235 8.857606 5.772875 8.560906 0.000000 5.374194 7.710557 8.745470 2.399140 3.752068 3.935723 2.101350 4.880434 7.171151 6.283723 6.512516 7.616847 2.548430 4.702648 1.102863 4.519893 3.344877 2.186748 2.816336 5.848756 4.227527 4.861717 5.268143 6.243918 6.565551 6.985927 4.582351 8.091901 6.813289 6.417150 6.344283 7.440183 7.978616 5.763998 8.379625 1.808076 0.000000 6.982632 8.075258 10.071595 4.116264 2.986678 4.712997 2.748945 5.958834 7.958406 6.870228 7.822972 9.222997 3.711003 4.929512 2.178059 4.300628 3.097850 1.105869 2.185040 5.225818 2.786279 3.830264 3.125508 4.846066 4.308843 5.047816 5.834073 8.951984 7.450500 6.490200 7.539086 9.326803 9.650565 5.934749 8.882194 2.521635 3.094994 0.000000 6.241015 7.881935 9.662816 2.951074 4.176596 4.267014 2.774631 5.186089 7.457947 6.205916 7.318548 8.640200 3.079897 4.969112 2.180421 4.815927 3.788049 1.105917 2.185999 6.062450 2.788882 3.215993 3.759999 4.376483 4.790941 5.051000 4.761525 8.341284 6.576051 6.005869 7.278580 8.767255 8.882793 5.953738 8.737349 3.094671 2.517414 1.786665 0.000000 8.329808 10.061426 11.566404 5.191609 4.258410 6.429131 4.141655 7.597308 9.790830 8.787011 9.336932 10.567588 5.144915 6.814032 2.763588 6.132802 4.693899 2.176933 1.107997 7.048725 2.167811 3.406394 2.719306 4.592417 4.106882 4.876079 7.327882 10.775720 9.333151 8.616339 9.030791 10.435705 10.991999 7.896800 10.787063 2.547730 3.138606 2.523052 3.091242 0.000000 7.724851 9.911906 11.217911 4.332861 5.164323 6.114993 4.162864 7.013566 9.394159 8.283624 8.924290 10.068923 4.715505 6.847084 2.769156 6.507804 5.178215 2.179260 1.107825 7.691936 2.167664 2.695484 3.425334 4.091517 4.605807 4.875859 6.512746 10.279822 8.657048 8.262783 8.819744 9.944679 10.330739 7.915517 10.673082 3.117750 2.576226 3.092151 2.526497 1.782154 0.000000 4.450550 4.163103 0.987905 7.919334 9.418854 6.359296 8.360239 5.558460 3.792437 5.241312 3.242913 2.042335 7.497539 6.285091 9.632699 7.309816 8.362552 10.750132 12.079937 7.694748 13.235613 13.663000 14.041217 14.809952 15.159994 15.525999 6.329035 3.485648 5.604217 5.985071 3.485449 2.403475 2.476725 5.600894 3.494517 10.024730 9.513519 10.979095 10.543287 12.387077 12.008234 0.000000 6.049994 5.362199 7.091755 6.149557 2.869727 4.477967 4.175619 5.717603 6.070034 6.107620 5.787217 6.985050 4.902889 3.266182 5.238243 2.162881 2.831258 6.079000 7.317435 1.105118 8.336921 9.413655 8.451812 10.451675 9.591903 10.536469 6.534457 7.130929 7.189272 5.735145 4.838632 7.054876 7.912767 3.563012 5.653882 4.964410 6.010392 5.618726 6.569549 7.119965 7.893991 7.905267 0.000000 5.508870 3.915756 6.184577 6.166849 3.985275 4.059485 4.624312 5.037637 4.874365 4.989673 4.998767 6.263138 4.925233 2.660426 5.950598 2.169106 3.484242 6.628782 8.052312 1.103350 8.939881 9.847414 9.106661 10.799452 10.126533 10.931504 5.972694 5.872989 6.054359 4.466210 4.167154 6.601488 7.120376 2.444886 4.264455 5.987125 6.676566 6.157126 6.846106 8.077867 8.617405 7.063438 1.797146 0.000000 6.465897 5.407933 7.799693 6.126644 2.888581 4.467776 4.175840 5.739005 6.186532 5.909191 6.299396 7.676557 4.889812 3.258279 5.232745 2.164047 2.840105 5.640691 6.960238 1.105154 7.709223 8.730007 7.673713 9.599845 8.647665 9.565962 6.467148 7.232698 6.909957 5.256248 5.542583 7.952657 8.471233 3.545211 5.915719 5.148079 6.161293 4.952396 6.008680 6.897100 7.692461 8.703677 1.767842 1.795484 0.000000 8.764283 10.809195 12.379268 5.291785 6.939508 7.177716 5.726870 7.812848 10.204628 8.855606 10.028245 11.205549 5.912146 8.045244 4.664003 7.923340 6.791963 3.515937 2.759160 9.140359 2.177233 1.097390 3.432935 2.177889 3.917431 3.442817 7.099344 10.963922 8.971194 8.752120 10.129704 11.258331 11.274289 9.010522 11.680415 5.297415 4.515750 4.181623 3.124299 3.724538 2.479860 13.201945 9.574793 9.959222 9.007926 0.000000 9.896311 10.962639 12.994468 6.819063 5.106741 7.669727 5.568885 8.899416 10.910775 9.798796 10.764062 12.142921 6.602634 7.814017 4.579466 6.998181 5.733454 3.411393 2.756382 7.609006 2.178234 3.433171 1.097475 3.918065 2.177411 3.443003 8.689989 11.902440 10.325955 9.361845 10.433355 12.180211 12.576444 8.798689 11.759484 4.443545 5.265879 2.960577 4.065235 2.525767 3.755740 13.891624 7.816489 8.614399 7.092860 4.340605 0.000000 10.829077 12.485097 14.375279 7.462884 8.723210 9.113225 7.793867 9.711902 11.970494 10.517421 12.027027 13.270395 7.995114 9.873142 6.855082 9.717534 8.674470 5.465128 4.735090 10.790987 3.453781 2.178068 3.916765 1.096182 3.438530 2.179772 8.996451 12.679756 10.529376 10.251136 12.163233 13.442214 13.286469 10.760062 13.417031 7.431080 6.898837 5.753106 5.037545 5.538315 4.789261 15.237570 11.322890 11.576490 10.458857 2.504872 5.014228 0.000000 11.764251 12.617202 14.907954 8.613939 7.346405 9.504997 7.677287 10.605767 12.577584 11.322987 12.646821 14.070877 8.518039 9.684234 6.796777 8.976955 7.870960 5.397347 4.732647 9.525675 3.453637 3.916217 2.177519 3.438348 1.096187 2.179843 10.298782 13.499496 11.705631 10.775952 12.416490 14.223244 14.408338 10.581893 13.484857 6.846812 7.411358 4.934972 5.669185 4.812738 5.558443 15.838575 9.877451 10.439242 8.859466 5.013600 2.504101 4.346602 0.000000 12.176521 13.312856 15.537082 8.885380 8.896157 10.130361 8.600329 10.964141 13.057922 11.647660 13.211840 14.579544 9.103809 10.590875 7.704397 10.172784 9.127103 6.193567 5.469575 10.963153 3.948351 3.444620 3.444491 2.182468 2.182478 1.095940 10.437035 13.855780 11.802081 11.179547 13.188689 14.789713 14.731617 11.460122 14.244897 8.048676 8.063572 6.051866 6.055232 5.952253 5.952174 16.454221 11.459421 11.792559 10.401262 4.349070 4.348733 2.514451 2.514011 0.000000 C19H24N2O5 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 0 336.21369999999973 AuxInfo=1/0/N:20,26,24,25,18,22,23,19,15,10,14,12,16,21,9,11,8,17,13,7,6,3,2,5,4,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,13.3,14.3,18.3,19.3,24.1,25.1/rA:50OOOO1O1NNCCCCCC3C3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2;s8s9;s1s9;s3s11;s4s6s7;s6;s7;s14;s5s7s16;s15;s18;s16;s19;s21;s21;s22;s23;s24s25;s8;s9;s10;s10;s11;s12;s12;s14;s2;s15;s15;s18;s18;s19;s19;s3;s20;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4562469 0.0729524 0.0686511 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= 20910 NPrTT= 106648 LenC2= 16226 LenP2D= 49372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.13D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 282 282 282 282 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1221.96122343761 -1221.53279730709 0.428426130521 -1222.29756594230 -0.764768635211 -1222.42023783042 -0.122671888125 -1222.50401697139 -0.083779140965 -1222.51483132754 -0.010814356150 -1222.51635958140 -0.001528253859 -1222.51655004900 -0.000190467605 -1222.51658084269 -0.000030793687 -1222.51629992374 0.000280918948 -1222.51629972584 0.000000197905 -1222.51629862761 0.000001098226 -1222.51630499368 -0.000006366072 -1222.51630542578 -0.000000432097 -1222.51630543696 -0.000000011184 -1222.51630543724 -0.000000000281 -1222.51630543731 -0.000000000070 -1222.51630543736 -0.000000000050 -1222.51630544 18 1.216680628349e+03 -7.426099538197e+03 2.701065622884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 4.84D+02 8.91D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.98D+02 2.86D+00. 150 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 4.82D-01 5.16D-02. 150 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.14D-04 8.82D-04. 100 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.82D-08 1.23D-05. 6 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.97D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.70D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 709 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.791 -7.761 240.427 -13.123 2.783 168.148 419.217 -40.627 518.442 -20.984 6.941 294.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7313.300S Sat Mar 3 18:09:46 2018 -18.78997 -18.78510 -18.77802 -18.74595 -18.73881 -14.06643 -14.05517 -10.04014 -10.00623 -10.00216 -9.97307 -9.96809 -9.96522 -9.95788 -9.92707 -9.92497 -9.92373 -9.90647 -9.89832 -9.89819 -9.89718 -9.89541 -9.89511 -9.89440 -9.89362 -9.89090 -0.98747 -0.96876 -0.95191 -0.94770 -0.94296 -0.89009 -0.85512 -0.76926 -0.74679 -0.72608 -0.71718 -0.71236 -0.67590 -0.66460 -0.64800 -0.63498 -0.62333 -0.59592 -0.57831 -0.55310 -0.54555 -0.53737 -0.53650 -0.51277 -0.51109 -0.50127 -0.48578 -0.46691 -0.45436 -0.45170 -0.44060 -0.43058 -0.41910 -0.41715 -0.41393 -0.40116 -0.39547 -0.38820 -0.37847 -0.37640 -0.37492 -0.37281 -0.36645 -0.36405 -0.35914 -0.35689 -0.35154 -0.34434 -0.33721 -0.33541 -0.33030 -0.32764 -0.32342 -0.31798 -0.30780 -0.30174 -0.29971 -0.29312 -0.28756 -0.28457 -0.28043 -0.25013 -0.24474 -0.23808 -0.23222 -0.22687 -0.21697 -0.20868 -0.20765 -0.20344 -0.07165 -0.03494 -0.02927 -0.02703 -0.00555 0.03649 0.04551 0.06497 0.07497 0.07877 0.08532 0.09368 0.09616 0.09773 0.09956 0.10359 0.10496 0.10826 0.11446 0.12033 0.12196 0.12707 0.12879 0.13592 0.13829 0.14280 0.14760 0.14904 0.15410 0.15775 0.16477 0.16898 0.17213 0.17355 0.17732 0.18021 0.18626 0.19125 0.19491 0.20356 0.20736 0.21017 0.21439 0.21899 0.22707 0.23042 0.23628 0.23800 0.24455 0.25124 0.25671 0.26252 0.26415 0.27140 0.27209 0.27438 0.28983 0.29391 0.29957 0.30105 0.30369 0.30983 0.31382 0.31798 0.32263 0.33170 0.33275 0.33819 0.34535 0.35378 0.35592 0.35841 0.36079 0.36681 0.37371 0.37712 0.37864 0.38057 0.38238 0.39867 0.39896 0.40546 0.41048 0.41350 0.41577 0.41902 0.42748 0.43184 0.44185 0.44692 0.45741 0.46303 0.46985 0.47942 0.48347 0.49012 0.49568 0.49912 0.50931 0.52051 0.52696 0.53404 0.54430 0.55763 0.56179 0.57721 0.59110 0.60583 0.61980 0.62395 0.62541 0.63843 0.64422 0.65330 0.66950 0.67381 0.67862 0.68916 0.71316 0.73140 0.74665 0.75399 0.75996 0.76766 0.78216 0.79843 0.81219 0.82186 0.83001 0.84429 0.85881 0.86474 0.87765 0.88114 0.89584 0.90351 0.91183 0.91572 0.92366 0.92682 0.94335 0.95407 0.96216 0.96863 0.98118 0.99754 1.00623 1.01028 1.02733 1.03236 1.03962 1.05132 1.06595 1.07266 1.07936 1.08347 1.09482 1.10585 1.11701 1.13252 1.13857 1.14412 1.16004 1.16684 1.17854 1.18787 1.22354 1.22864 1.23358 1.24623 1.28321 1.29854 1.30908 1.35543 1.36587 1.39430 1.41328 1.48014 1.49351 1.55689 1.57989 1.61219 1.70594 1.71848 1.74616 1.78658 22.32067 22.36233 22.41173 22.43401 22.51968 22.52608 22.54908 22.56188 22.56380 22.59230 22.60980 22.62625 22.63786 22.65647 22.67478 22.68316 22.68446 22.75761 22.78589 31.48885 31.52093 41.43796 41.50067 41.53848 41.55662 41.57350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.249220 -0.469714 -0.480510 -0.274440 -0.252606 -0.185343 -0.226854 -0.069234 -0.112348 -0.527071 0.004622 -0.416939 0.264486 -0.270107 -0.348704 0.192779 0.126076 -0.384954 -0.560438 -0.773643 0.498453 -0.415984 -0.406959 -0.228204 -0.229890 -0.244680 0.285688 0.247109 0.259159 0.271892 0.240912 0.228979 0.211501 0.333827 0.365520 0.244307 0.242741 0.240198 0.238526 0.210494 0.209597 0.366013 0.244158 0.216630 0.244695 0.234313 0.235854 0.221785 0.222102 0.225423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C C C C C C C C C C C C C -0.249220 -0.104194 -0.114496 -0.274440 -0.252606 -0.185343 -0.226854 0.216454 0.134761 0.003980 0.245534 0.023541 0.264486 0.063720 0.138343 0.192779 0.126076 0.093770 -0.140347 -0.068160 0.498453 -0.181670 -0.171105 -0.006419 -0.007788 -0.019257 0.00000 2.58682868e+00 -6.25903255e-01 3.62218320e-01 2.90791197e+02 -7.76126592e+00 2.40426819e+02 -1.31231027e+01 2.78294764e+00 1.68147818e+02 -3.6375 -3.2622 -0.0009 -0.0005 0.0005 4.6890 12.5556 15.6009 20.5353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8843 15.5876 20.3148 36.5728 42.9466 48.9942 72.9236 76.7264 87.4516 101.1405 108.6676 114.1929 126.7923 138.1529 172.6917 190.6294 208.9908 229.4106 251.5516 264.5885 280.0963 302.6110 329.9602 332.6162 359.3975 370.3692 372.5811 391.1135 403.3665 422.0002 449.0024 466.5299 472.3631 489.0377 503.4170 516.7189 549.4692 578.4295 613.2035 617.5695 632.2900 647.9586 705.1885 713.9573 729.8239 747.9708 751.7113 762.1281 771.7662 802.0349 811.8881 834.7661 854.3629 876.2477 890.6118 916.8076 917.1755 946.9879 959.5126 967.0492 976.0993 983.5120 987.3898 989.9498 992.6178 1008.3201 1025.4152 1033.2558 1035.3520 1041.8748 1050.6145 1056.1842 1058.1068 1078.9631 1082.6044 1101.7581 1115.7496 1128.9897 1166.1695 1171.1804 1184.1076 1186.7884 1208.2953 1217.3946 1220.1663 1224.3579 1246.8826 1251.7662 1261.7441 1272.2194 1280.8436 1283.0619 1304.0461 1310.4609 1327.8158 1332.9550 1341.6064 1345.6490 1351.1911 1374.3238 1376.5037 1382.8670 1402.6518 1406.0518 1410.9732 1424.0268 1440.5237 1443.4935 1450.6805 1468.0416 1469.3576 1475.5407 1483.8958 1484.5368 1485.3599 1574.8465 1593.2229 1614.3467 1625.4317 1661.5341 2971.7312 2976.8327 2980.6830 2986.8474 3000.6758 3012.9647 3027.4115 3033.2711 3041.4354 3047.9532 3062.9803 3066.9247 3096.2482 3103.4495 3108.3803 3114.4369 3115.2780 3119.4111 3126.6533 3130.4594 3142.0971 3160.6807 3548.8826 3600.7833 5.2585 4.0003 5.9300 6.0374 4.4800 4.3164 6.9514 4.8500 5.6403 2.0946 4.1902 2.3402 1.3534 5.8292 4.6018 3.2327 4.0765 1.3813 3.0609 4.0665 3.4111 3.6841 3.5767 2.4239 3.0908 4.4286 3.2014 4.3748 2.8221 6.1713 4.9499 5.4214 1.2215 4.5802 3.1840 4.3878 5.1477 4.5846 4.8622 6.3518 5.0165 4.3437 1.7518 9.1166 6.2748 5.5415 1.3180 2.0785 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