Gaussian 09 GINC-KIMIK2024 CBGUSER 000202599 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.25159999999977 1 1 AuxInfo=1/0/N:12,13,7,9,10,26,24,25,21,20,8,22,23,18,17,5,6,4,11,19,15,14,16,3,2,1/E:(1,2)(4,5)(7,8)(12,13)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,24.4/rA:60OON4CCCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s1s8;s9;s10;s1;s14;s2s15;s14;s15;s16;s17;s18s20;s19;s19;s22;s23;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s20;s21;s22;s23;s2;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14019.inp" -scrdir="/scratch/" chk=000202599.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 000202599 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 16 16 14 12 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R58 R59 R60 R61 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 11 14 16 57 4 5 6 7 8 27 28 9 29 30 10 31 32 33 34 35 11 36 37 12 38 39 13 40 41 42 43 44 45 46 47 48 49 15 17 16 18 19 50 20 51 21 52 22 23 21 53 54 24 55 25 56 26 58 26 59 60 1.457 1.398 1.4489 0.9953 1.5355 1.533 1.539 1.516 1.5334 1.1139 1.1274 1.5318 1.116 1.1344 1.5345 1.1176 1.1136 1.1052 1.1047 1.1068 1.5325 1.116 1.1103 1.5248 1.1107 1.1086 1.5236 1.1175 1.1096 1.1034 1.1062 1.1005 1.0982 1.0988 1.0972 1.097 1.1016 1.4122 1.395 1.5119 1.4012 1.5172 1.1217 1.3999 1.0858 1.3991 1.0929 1.4032 1.401 1.3969 1.0922 1.0912 1.3977 1.0902 1.3978 1.0913 1.3986 1.0905 1.3985 1.0893 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 A104 A105 A106 A107 A108 A109 A110 11 16 4 4 4 5 5 6 3 3 3 8 8 27 3 3 3 9 9 29 3 3 3 10 10 31 3 3 3 33 33 34 4 4 4 11 11 36 5 5 5 12 12 38 6 6 6 13 13 40 1 1 1 8 8 42 9 9 9 44 44 45 10 10 10 47 47 48 1 1 15 14 14 16 2 2 2 15 15 19 14 14 20 15 15 21 16 16 22 17 17 21 18 18 20 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 57 5 6 7 6 7 7 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 8 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 15 17 17 16 18 18 15 19 50 19 50 50 20 51 51 21 52 52 22 23 23 21 53 53 20 54 54 24 55 55 25 56 56 26 58 58 26 59 59 25 60 60 119.1229 110.1888 110.0929 108.8987 108.8144 110.6796 110.3494 107.9483 114.3168 108.9469 107.6331 110.3358 109.2604 105.9849 113.7821 109.143 108.7138 110.4101 109.4132 104.9953 113.9086 108.104 108.9898 109.2623 109.9305 106.3579 111.6979 111.7726 111.614 107.5495 106.643 107.2818 111.5362 111.3049 110.9868 107.7388 109.1822 105.8761 109.7366 110.842 111.3404 109.148 109.2354 106.4606 110.0545 111.4558 111.2366 109.4721 109.4092 105.0872 102.5006 109.4868 108.5197 113.9317 111.829 110.1853 112.4527 112.5145 111.0863 106.6287 106.8414 106.9547 112.6298 112.6994 110.5366 107.7529 106.3444 106.4899 113.5546 123.4421 122.969 123.675 117.081 119.2433 112.1794 108.2552 101.1616 113.2198 110.4079 110.9681 118.2559 121.8934 119.8424 121.0203 119.6594 119.3203 118.6076 121.8303 119.5614 120.3263 119.5903 120.083 120.3348 119.6998 119.9654 120.1562 120.3531 119.488 120.1625 120.054 119.7684 120.1224 119.8925 119.9808 120.1648 119.9617 119.8622 119.8273 120.0269 120.1421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 14 14 14 11 11 57 57 57 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 6 6 6 40 40 40 41 41 41 1 1 17 17 1 1 15 15 14 14 14 18 18 18 14 14 16 16 2 2 15 15 50 50 14 14 51 51 15 15 52 52 16 16 23 23 16 16 22 22 17 17 53 53 19 19 55 55 19 19 56 56 22 22 58 58 23 23 59 59 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 11 14 14 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 42 43 15 17 15 19 50 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 33 34 35 33 34 35 33 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 1 42 43 1 42 43 1 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 16 18 16 18 20 51 20 51 2 19 50 2 19 50 21 52 21 52 22 23 22 23 22 23 21 53 21 53 20 54 20 54 24 55 24 55 25 56 25 56 18 54 18 54 26 58 26 58 26 59 26 59 25 60 25 60 24 60 24 60 173.3951 52.1168 -68.1847 -159.962 22.1141 -27.8985 97.7492 -145.561 -60.808 175.2521 60.756 177.6792 53.7393 -60.7568 60.244 -63.6959 -178.192 177.7424 53.9369 -60.0645 -61.8122 174.3824 60.3809 57.614 -66.1914 179.8072 60.296 -178.0637 -62.8583 -60.8587 60.7816 175.987 178.2792 -60.0805 55.1249 -68.0194 52.5367 172.6916 52.8752 173.4313 -66.4138 173.9433 -65.5006 54.6542 142.6411 22.2782 -95.3728 -94.1661 145.4711 27.8201 21.9764 -98.3864 143.9626 176.2078 55.5795 -62.7314 -60.6762 178.6955 60.3846 54.4014 -66.2269 175.4622 169.6064 47.9544 -68.9676 48.6099 -73.0421 170.0359 -67.7531 170.5949 53.6729 -67.0379 51.1407 176.9041 55.3968 173.5754 -60.6612 169.9402 -71.8812 53.8823 -57.633 62.7969 -177.3245 64.0157 -175.5545 -55.6759 -179.9543 -59.5245 60.3541 -62.8141 59.3575 178.3869 60.0117 -177.8167 -58.7873 174.6754 -63.153 55.8764 3.138 -176.5456 -178.9269 1.3895 176.7007 -2.2494 -1.0307 -179.9808 38.896 -83.9916 150.9031 -141.4269 95.6855 -29.4198 -0.8523 179.1515 179.4495 -0.5467 100.4188 -79.8699 -134.5473 45.164 -9.7446 169.9667 0.1143 -179.6681 179.0866 -0.6958 0.0055 -179.9909 -179.9983 0.0052 179.0176 -0.3799 -0.7004 179.9021 -178.8958 -0.3175 0.8128 179.3911 0.3827 -179.6209 -179.836 0.1604 0.0958 -179.1492 179.4985 0.2535 -0.3213 178.4535 -178.9037 -0.1289 0.3998 -178.9025 179.6441 0.3418 -0.2875 179.0139 -179.0636 0.2379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 339 360 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 60 60 60 1.00e+00 60 T 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= 125898 LenC2= 22519 LenP2D= 68794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.12D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 339 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00153 0.00238 0.00259 0.00337 0.00371 0.00410 0.00447 0.00480 0.00553 0.00662 0.00773 0.00947 0.01301 0.01442 0.01495 0.01968 0.02057 0.02084 0.02087 0.02100 0.02102 0.02106 0.02109 0.02112 0.02113 0.02115 0.02117 0.02121 0.02130 0.02159 0.03215 0.03371 0.03553 0.03669 0.03840 0.03909 0.04005 0.04582 0.04700 0.04756 0.04831 0.04889 0.04918 0.05003 0.05113 0.05441 0.05485 0.05543 0.05629 0.05648 0.05669 0.05753 0.05772 0.05842 0.06139 0.06364 0.07805 0.07906 0.08042 0.08496 0.08699 0.08860 0.08903 0.09181 0.11041 0.11818 0.11824 0.11955 0.12522 0.12568 0.12734 0.14387 0.15120 0.15590 0.15808 0.15930 0.15968 0.15978 0.15993 0.15998 0.15999 0.15999 0.16000 0.16001 0.16004 0.16008 0.16016 0.16027 0.16042 0.16092 0.16136 0.16283 0.19120 0.19700 0.21354 0.21574 0.21917 0.21976 0.21995 0.22032 0.22318 0.22669 0.22732 0.23565 0.23845 0.24338 0.25168 0.25302 0.26021 0.26449 0.28668 0.28934 0.29101 0.29224 0.29518 0.29638 0.29960 0.30068 0.30338 0.30600 0.30866 0.30934 0.31420 0.31560 0.31853 0.31932 0.32012 0.32233 0.32289 0.32524 0.32551 0.32690 0.32788 0.32937 0.32995 0.33085 0.33166 0.33290 0.33489 0.33581 0.33711 0.33855 0.33907 0.34002 0.34262 0.34480 0.34565 0.34671 0.34685 0.34762 0.34789 0.34840 0.34991 0.35177 0.35497 0.36539 0.37996 0.38883 0.41613 0.41762 0.41799 0.44060 0.45096 0.45310 0.45549 0.45751 0.45847 0.45926 0.46127 0.48131 0.54754 0.65495 1.13609 RFO step: Lambda=-1.87725728D-08. 1 2 0.00074499 0.00000022 0.00000013 0.00000001 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 R58 R59 R60 R61 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 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.79041 2.70682 2.82979 1.89163 2.92868 2.94209 2.93887 2.87919 2.91624 2.08849 2.08369 2.90618 2.08680 2.08696 2.90507 2.08524 2.08998 2.07750 2.08144 2.07755 2.91576 2.08880 2.08891 2.92619 2.08887 2.09079 2.92420 2.08725 2.08652 2.09308 2.08778 2.08762 2.08823 2.08405 2.08898 2.08884 2.08396 2.68940 2.66906 2.89737 2.67706 2.89222 2.08574 2.66734 2.06907 2.66713 2.07207 2.67944 2.67990 2.66879 2.06864 2.06766 2.66834 2.07359 2.66903 2.07063 2.67325 2.06988 2.67250 2.07018 2.06987 2.07809 1.80510 1.91088 1.88965 1.91704 1.93911 1.92907 1.87745 2.02175 1.84766 1.84734 1.92316 1.91775 1.90135 2.01738 1.84712 1.85889 1.91176 1.93719 1.88531 2.02734 1.85234 1.84345 1.92421 1.92815 1.88107 1.91348 1.90207 1.90961 1.91781 1.91040 1.91041 1.91625 1.95664 1.94870 1.87321 1.88958 1.87656 1.90401 1.93355 1.94723 1.89924 1.90140 1.87753 1.90721 1.93410 1.94274 1.90954 1.90653 1.86303 1.86764 1.91855 1.90598 1.94437 1.92485 1.90203 1.94336 1.94581 1.92544 1.88447 1.88259 1.87968 1.95004 1.94897 1.92176 1.88571 1.87737 1.87698 2.04221 2.11479 2.12587 2.16661 2.04474 2.07153 1.94560 1.91992 1.80196 1.99139 1.89638 1.89821 2.08672 2.10701 2.08890 2.12757 2.06921 2.08639 2.07691 2.12738 2.07812 2.09311 2.08800 2.10202 2.08834 2.09533 2.09950 2.10548 2.08621 2.09149 2.10103 2.09548 2.08652 2.09387 2.09443 2.09485 2.09807 2.09217 2.09287 2.08975 2.09636 2.09702 2.48264 0.36872 -1.71711 -2.61487 0.55302 -0.92148 1.30557 -2.95425 -1.20282 2.94360 0.92676 2.96390 0.82714 -1.18970 0.91843 -1.21834 3.04802 -3.01616 1.14800 -0.85559 -0.92987 -3.04889 1.23071 1.15303 -0.96599 -2.96957 1.08708 -3.05076 -1.05653 -1.01185 1.13350 3.12774 -3.12535 -0.98000 1.01424 -1.17121 0.92845 3.01675 0.93912 3.03878 -1.15611 3.05891 -1.12462 0.96368 2.87543 0.79502 -1.31192 -1.31147 2.89132 0.78437 0.78372 -1.29668 2.87956 -3.06956 1.12330 -0.96800 -0.98567 -3.07600 1.11589 1.09462 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0.00001 0.00008 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00007 0.00004 -0.00004 0.00001 0.00005 0.00003 0.00005 -0.00004 -0.00007 -0.00002 -0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00034 0.00039 0.00038 0.00006 -0.00002 0.00053 0.00055 0.00057 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00008 -0.00002 0.00003 0.00011 -0.00012 -0.00006 0.00001 -0.00007 -0.00009 -0.00008 -0.00004 -0.00006 -0.00005 0.00004 0.00002 0.00003 -0.00015 -0.00011 -0.00011 -0.00016 -0.00012 -0.00013 -0.00022 -0.00018 -0.00019 -0.00016 -0.00019 -0.00013 -0.00012 -0.00015 -0.00008 -0.00014 -0.00017 -0.00010 0.00031 0.00033 0.00029 0.00025 0.00026 0.00023 0.00017 0.00019 0.00015 -0.00059 -0.00065 -0.00067 -0.00054 -0.00060 -0.00061 -0.00060 -0.00066 -0.00068 -0.00006 -0.00014 -0.00004 -0.00006 -0.00014 -0.00004 -0.00008 -0.00016 -0.00006 0.00020 0.00016 0.00017 0.00021 0.00017 0.00017 0.00024 0.00020 0.00021 -0.00022 -0.00023 -0.00023 -0.00018 -0.00019 -0.00018 -0.00012 -0.00013 -0.00013 0.00004 0.00000 0.00012 0.00008 0.00003 0.00000 -0.00005 -0.00008 -0.00028 -0.00033 -0.00023 -0.00023 -0.00029 -0.00019 -0.00005 -0.00003 -0.00009 -0.00007 -0.00063 -0.00066 -0.00057 -0.00060 -0.00070 -0.00073 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 2.79048 2.70692 2.82979 1.89170 2.92872 2.94211 2.93885 2.87920 2.91624 2.08849 2.08367 2.90615 2.08680 2.08695 2.90506 2.08522 2.08997 2.07749 2.08144 2.07756 2.91568 2.08881 2.08891 2.92621 2.08887 2.09079 2.92421 2.08724 2.08652 2.09309 2.08778 2.08762 2.08824 2.08404 2.08898 2.08884 2.08395 2.68937 2.66908 2.89741 2.67710 2.89221 2.08574 2.66733 2.06906 2.66711 2.07207 2.67945 2.67990 2.66881 2.06864 2.06766 2.66834 2.07359 2.66904 2.07063 2.67326 2.06988 2.67250 2.07018 2.06987 2.07808 1.80518 1.91083 1.88969 1.91714 1.93910 1.92903 1.87739 2.02175 1.84769 1.84731 1.92317 1.91776 1.90133 2.01738 1.84708 1.85896 1.91174 1.93724 1.88523 2.02729 1.85232 1.84345 1.92424 1.92819 1.88109 1.91349 1.90207 1.90954 1.91783 1.91040 1.91044 1.91629 1.95661 1.94869 1.87323 1.88959 1.87653 1.90397 1.93358 1.94721 1.89923 1.90142 1.87755 1.90725 1.93411 1.94266 1.90956 1.90649 1.86308 1.86757 1.91851 1.90597 1.94438 1.92494 1.90206 1.94336 1.94580 1.92546 1.88445 1.88261 1.87968 1.95004 1.94897 1.92176 1.88571 1.87737 1.87699 2.04220 2.11474 2.12594 2.16665 2.04470 2.07153 1.94565 1.91995 1.80201 1.99136 1.89631 1.89820 2.08668 2.10699 2.08895 2.12757 2.06921 2.08640 2.07689 2.12741 2.07812 2.09310 2.08803 2.10199 2.08837 2.09533 2.09948 2.10549 2.08619 2.09151 2.10104 2.09548 2.08652 2.09387 2.09444 2.09485 2.09807 2.09218 2.09286 2.08975 2.09635 2.09702 2.48298 0.36911 -1.71673 -2.61481 0.55300 -0.92094 1.30611 -2.95368 -1.20281 2.94358 0.92677 2.96392 0.82712 -1.18969 0.91844 -1.21836 3.04801 -3.01621 1.14801 -0.85550 -0.92989 -3.04885 1.23082 1.15292 -0.96605 -2.96957 1.08701 -3.05085 -1.05661 -1.01188 1.13344 3.12768 -3.12530 -0.97998 1.01426 -1.17135 0.92834 3.01664 0.93896 3.03865 -1.15623 3.05869 -1.12481 0.96349 2.87526 0.79483 -1.31205 -1.31158 2.89117 0.78428 0.78358 -1.29685 2.87945 -3.06924 1.12362 -0.96771 -0.98542 -3.07573 1.11612 1.09480 -0.99552 -3.08685 3.13129 1.02575 -1.04474 1.02405 -1.08149 3.13121 -1.05330 3.12434 1.05385 -1.22257 0.87483 2.98940 0.90832 3.00572 -1.16289 2.92917 -1.25662 0.85795 -1.01063 1.09516 -3.10037 1.10080 -3.07660 -0.98894 -3.14006 -1.03427 1.05338 -1.05388 1.06039 -3.13893 1.06658 -3.10234 -1.01846 3.10023 -1.06869 1.01519 -0.00319 -3.11785 3.11200 -0.00266 3.11878 0.01337 0.00467 -3.10073 0.55467 -1.63326 2.52904 -2.61424 1.48102 -0.63986 -0.00137 3.13619 -3.11756 0.02000 1.51540 -1.58372 -2.56633 0.61773 -0.44649 2.73757 -0.00262 -3.13278 3.10316 -0.02700 0.00334 3.14075 -3.13418 0.00323 -3.09451 0.04781 0.00583 -3.13503 3.08937 -0.07102 -0.00972 3.11307 -0.00128 -3.13868 3.12879 -0.00861 0.00145 -3.13167 -3.14088 0.00919 0.00637 3.13484 -3.11652 0.01194 -0.00490 -3.13458 3.12822 -0.00146 0.00101 3.13069 -3.12745 0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.003756 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.239857e-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 R58 R59 R60 R61 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 11 14 16 57 4 5 6 7 8 27 28 9 29 30 10 31 32 33 34 35 11 36 37 12 38 39 13 40 41 42 43 44 45 46 47 48 49 15 17 16 18 19 50 20 51 21 52 22 23 21 53 54 24 55 25 56 26 58 26 59 60 1.4766 1.4324 1.4975 1.001 1.5498 1.5569 1.5552 1.5236 1.5432 1.1052 1.1026 1.5379 1.1043 1.1044 1.5373 1.1035 1.106 1.0994 1.1015 1.0994 1.543 1.1053 1.1054 1.5485 1.1054 1.1064 1.5474 1.1045 1.1041 1.1076 1.1048 1.1047 1.105 1.1028 1.1054 1.1054 1.1028 1.4232 1.4124 1.5332 1.4166 1.5305 1.1037 1.4115 1.0949 1.4114 1.0965 1.4179 1.4181 1.4123 1.0947 1.0942 1.412 1.0973 1.4124 1.0957 1.4146 1.0953 1.4142 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 A103 A104 A105 A106 A107 A108 A109 A110 11 16 4 4 4 5 5 6 3 3 3 8 8 27 3 3 3 9 9 29 3 3 3 10 10 31 3 3 3 33 33 34 4 4 4 11 11 36 5 5 5 12 12 38 6 6 6 13 13 40 1 1 1 8 8 42 9 9 9 44 44 45 10 10 10 47 47 48 1 1 15 14 14 16 2 2 2 15 15 19 14 14 20 15 15 21 16 16 22 17 17 21 18 18 20 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 57 5 6 7 6 7 7 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 8 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 15 17 17 16 18 18 15 19 50 19 50 50 20 51 51 21 52 52 22 23 23 21 53 53 20 54 54 24 55 55 25 56 56 26 58 58 26 59 59 25 60 60 119.0658 103.4249 109.4852 108.2687 109.8381 111.1026 110.5274 107.5702 115.8378 105.8631 105.8447 110.1892 109.8791 108.9394 115.5873 105.8324 106.5065 109.536 110.9928 108.02 116.1583 106.1315 105.6219 110.2492 110.4746 107.7773 109.6341 108.9805 109.4126 109.8823 109.4581 109.4582 109.7932 112.1071 111.6525 107.3272 108.2648 107.5189 109.092 110.7844 111.568 108.8182 108.9425 107.5746 109.2753 110.816 111.311 109.4085 109.2363 106.7437 107.0078 109.9248 109.2049 111.4041 110.286 108.9784 111.3465 111.4865 110.3196 107.9723 107.8643 107.6979 111.7293 111.668 110.1086 108.0431 107.5652 107.5432 117.0099 121.1687 121.8036 124.1376 117.1551 118.6898 111.4749 110.0032 103.2449 114.0984 108.6547 108.7597 119.5601 120.7226 119.685 121.901 118.5572 119.5414 118.9983 121.8902 119.0676 119.9264 119.6336 120.4367 119.6533 120.0538 120.2925 120.6353 119.5309 119.8338 120.3804 120.0622 119.5488 119.97 120.002 120.0262 120.2107 119.8727 119.9124 119.7336 120.1125 120.1504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 14 14 14 11 11 57 57 57 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 6 6 6 40 40 40 41 41 41 1 1 17 17 1 1 15 15 14 14 14 18 18 18 14 14 16 16 2 2 15 15 50 50 14 14 51 51 15 15 52 52 16 16 23 23 16 16 22 22 17 17 53 53 19 19 55 55 19 19 56 56 22 22 58 58 23 23 59 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 11 14 14 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 42 43 15 17 15 19 50 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 33 34 35 33 34 35 33 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 1 42 43 1 42 43 1 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 16 18 16 18 20 51 20 51 2 19 50 2 19 50 21 52 21 52 22 23 22 23 22 23 21 53 21 53 20 54 20 54 24 55 24 55 25 56 25 56 18 54 18 54 26 58 26 58 26 59 26 59 25 60 25 60 24 60 24 142.2448 21.1264 -98.3832 -149.8212 31.6857 -52.7966 74.8035 -169.2659 -68.9166 168.6556 53.0996 169.8191 47.3914 -68.1647 52.6222 -69.8055 174.6384 -172.8135 65.7756 -49.0214 -53.2775 -174.6885 70.5145 66.0639 -55.3471 -170.1441 62.2848 -174.7957 -60.5344 -57.9745 64.9449 179.2062 -179.0693 -56.1498 58.1114 -67.1053 53.1961 172.8471 53.8076 174.109 -66.24 175.2624 -64.4362 55.2147 164.7499 45.5515 -75.1676 -75.1415 165.6602 44.941 44.904 -74.2944 164.9865 -175.8727 64.3602 -55.4622 -56.4746 -176.2417 63.936 62.7173 -57.0498 -176.8721 179.4439 58.8086 -59.8208 58.705 -61.9304 179.4402 -60.3152 179.0494 60.42 -70.0447 50.1321 171.2828 52.0462 172.223 -66.6263 167.8332 -71.9899 49.1608 -57.9159 62.7391 -177.6474 63.0593 -176.2857 -56.6722 -179.9259 -59.2708 60.3426 -60.3702 60.7688 -179.8342 61.1208 -177.7402 -58.3432 177.6371 -61.2239 58.1731 -0.1852 -178.64 178.2977 -0.1571 178.6912 0.7659 0.2709 -177.6544 31.7958 -93.5601 144.9166 -149.7715 84.8727 -36.6506 -0.0753 179.692 -178.6174 1.1499 86.8624 -90.7028 -147.0074 35.4274 -25.5421 156.8927 -0.1501 -179.4956 177.797 -1.5485 0.1909 179.9509 -179.5741 0.1858 -177.3023 2.7396 0.3326 -179.6255 177.0069 -4.0675 -0.5567 178.3689 -0.075 -179.8343 179.2652 -0.4942 0.0843 -179.4316 -179.9577 0.5264 0.3657 179.6138 -178.5654 0.6826 -0.2806 -179.5994 179.2352 -0.0837 0.0569 179.3754 -179.1909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:12,13,7,9,10,26,24,25,21,20,8,22,23,18,17,5,6,4,11,19,15,14,16,3,2,1/E:(1,2)(4,5)(7,8)(12,13)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,24.4/rA:60OON4CCCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s1s8;s9;s10;s1;s14;s2s15;s14;s15;s16;s17;s18s20;s19;s19;s22;s23;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s20;s21;s22;s23;s2;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2464388 0.1696674 0.1333213 -10.08091 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-0.39313 0.18763 -0.31969 0.04766 -0.02817 0.01649 0.01334 -0.00180 -0.00064 -0.00140 -0.00228 0.00390 0.00280 0.00648 0.00872 0.00016 -0.00367 -0.00101 0.00018 -0.00472 0.00362 0.00181 -0.00109 -0.00031 -0.00036 0.00095 0.00476 0.01256 -0.00092 0.00076 -0.00048 0.00002 -0.00019 -0.00022 -0.00023 0.00021 -0.00001 -0.00017 -0.00050 -0.00015 0.00103 -0.00014 -0.00050 -0.00012 0.00014 -0.00005 -0.00088 0.00004 0.00021 0.00005 0.00221 0.00012 -0.00008 0.00289 0.00027 0.00067 0.00006 -0.00058 0.00337 -0.00218 -0.00162 -0.00696 0.00075 -0.00164 0.00117 -0.00128 -0.00008 -0.00016 0.00465 0.00172 0.00101 0.00301 -0.00590 -0.00817 0.00429 0.00071 0.00382 0.00008 0.00362 0.00084 -0.00897 -0.00628 -0.00342 0.00310 -0.00108 0.02704 0.03737 -0.01451 0.01405 0.00945 0.00091 -0.01376 -0.03494 -0.03640 0.03048 -0.02698 -0.02859 -0.00280 -0.00363 0.03790 0.00888 0.04122 -0.06990 0.00630 0.01843 0.01555 -0.01202 -0.00396 0.01085 0.03401 -0.01073 -0.00748 0.00951 -0.03480 -0.00798 0.03007 0.04721 -0.08949 -0.11604 0.04111 -0.05683 -0.04412 -0.02151 0.01542 -0.01224 -0.00518 0.00701 0.00624 -0.02229 -0.00173 -0.00003 -0.01577 0.00767 -0.01778 -0.02415 0.01903 -0.04742 0.05991 -0.05959 -0.03455 0.07550 -0.02391 -0.03459 0.03334 0.00720 -0.07306 -0.19639 -0.06806 -0.08894 -0.29399 -0.25774 -0.32822 0.32894 0.24959 0.13285 0.12598 0.08945 -0.02806 -0.00996 -0.20824 -0.34518 0.09117 0.36593 0.43375 0.11806 -0.42741 -0.12703 -0.01022 0.18797 0.08473 0.25444 -0.03199 0.10324 -0.20937 -0.07129 0.11373 -0.06822 -0.11802 0.21604 0.44111 0.18025 0.22422 -0.15421 -0.11674 -0.17633 0.79259 0.31777 0.02290 0.21633 -0.03329 0.28850 -0.29998 -0.19470 -0.16919 0.25707 0.17515 0.15032 -0.40038 -0.30316 -0.13231 0.12998 -0.03446 -0.50015 0.11629 -0.32100 0.15777 0.02458 -0.40332 -0.02128 -0.74306 -0.00232 -0.21988 0.26093 -0.00788 -0.67452 -0.47518 -0.31689 1.43660 1.74584 0.20681 0.56575 -0.34861 -0.45150 -0.11281 -0.17406 -1.06413 0.59657 -0.04668 0.12267 -0.08928 -0.16530 -0.34315 -0.30303 0.03671 -0.25700 -0.35851 0.18499 0.11988 0.15948 -0.13145 -0.20258 0.40130 -0.46073 0.49952 -0.09737 0.01830 -0.40968 0.59484 1.16059 -0.07844 -0.94145 -1.54906 0.75651 2.60146 -0.35201 -0.44027 -1.17453 0.20577 -0.51160 1.02253 -0.03914 0.51518 -0.66312 -0.64367 -0.44261 0.22137 0.22893 0.02164 -0.30949 -0.11672 0.15038 -0.04972 0.24832 -0.24674 0.18812 -0.25581 -0.09999 -0.08953 0.40140 0.30655 -0.34434 0.04699 -0.15547 -0.93105 0.45624 -0.36328 -0.43988 0.22057 -0.28380 0.14234 0.17779 -0.49679 -0.29849 0.35598 -0.17332 -0.51316 -0.16976 -0.02947 -0.15629 0.44259 -0.04182 1.03635 -0.46476 -0.70625 1.09656 -0.95096 -0.94003 1.04308 -1.25080 -0.96117 0.92886 0.80753 -0.31909 0.57171 -1.76107 0.53292 0.42620 0.61473 0.73627 0.00943 -0.96440 1.38043 0.50814 -0.38843 -0.02905 -1.43646 -0.92591 -1.24715 1.55590 -0.22637 0.59773 -0.17694 0.24282 -0.06356 -0.07356 0.02090 0.00290 0.01862 0.01911 -0.04194 -0.01983 -0.07546 -0.08846 0.00686 0.03244 0.00343 0.00989 0.04272 -0.02853 -0.00781 0.04897 0.05909 -0.00133 -0.03207 -0.02425 -0.03254 0.01334 -0.00705 0.01613 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 9.8391 3.8537 -4.0975 11.3335 -95.6478 -127.8209 -133.4995 3.1921 -10.0515 -11.3377 23.3416 -8.8315 -14.5101 3.1921 -10.0515 -11.3377 -19.7854 -22.7640 -0.0718 -40.0039 79.7834 -7.8338 -31.0715 11.3531 -24.3499 7.2790 -5396.5591 -3575.8612 -1771.0169 37.3396 -180.2739 181.3871 84.6659 -43.6029 124.4812 -1600.4766 -1240.1209 -884.8993 13.5958 26.2623 82.2025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:12,13,7,9,10,26,24,25,21,20,8,22,23,18,17,5,6,4,11,19,15,14,16,3,2,1/E:(1,2)(4,5)(7,8)(12,13)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,24.4/rA:60OON4CCCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s1s8;s9;s10;s1;s14;s2s15;s14;s15;s16;s17;s18s20;s19;s19;s22;s23;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s20;s21;s22;s23;s2;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2278681 0.1353426 0.1082646 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= 315 315 315 316 316 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 125898 LenC2= 21732 LenP2D= 65193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.52D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 319 319 319 320 321 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1099.81203685314 -1099.93203303352 -0.119996180370 -1100.25458262564 -0.322549592124 -1100.28034858405 -0.025765958409 -1100.29615875589 -0.015810171838 -1100.29888447455 -0.002725718661 -1100.29896916214 -0.000084687592 -1100.29898964263 -0.000020480488 -1100.29918112038 -0.000191477752 -1100.29921681676 -0.000035696387 -1100.29921378733 0.000003029435 -1100.29921735286 -0.000003565527 -1100.29921744597 -0.000000093112 -1100.29921744675 -0.000000000783 -1100.29921744679 -0.000000000040 -1100.29921744685 -0.000000000056 -1100.29921745 16 1.095399758594e+03 -7.669332280940e+03 2.906780236166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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. 3.87100581e+00 1.51618184e+00 -1.61206895e+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 8 8 7 6 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 1 1 1 1 1 1 1 1 1 0.011259354 0.002728892 -0.002255015 0.023702400 0.014306486 0.008914385 0.005490327 0.007534407 -0.006320977 -0.010654706 0.011980644 0.012156886 -0.016522421 -0.013235329 0.010600736 0.010169893 -0.000761027 0.012019339 0.012001807 -0.003036673 -0.015153142 0.004338309 0.001844700 -0.019119021 0.009860121 0.003242504 -0.001685669 -0.011126013 -0.005107482 -0.001565627 0.001122229 -0.006917140 -0.006184701 -0.003317242 -0.008998699 0.002343111 0.001394984 0.002000097 0.010620749 -0.003109473 -0.005439218 0.007636697 -0.007872462 0.001046020 0.006135228 -0.004351634 -0.003498213 0.008504315 0.000187920 0.002041357 -0.002849169 -0.001907019 -0.003132871 0.006682694 -0.006769054 0.003397710 0.011903539 -0.008201597 0.007989324 -0.005298571 -0.012326895 -0.000143985 0.005151331 -0.000273228 0.000183240 0.005941371 -0.002120438 0.004869651 -0.010057651 0.000453019 -0.010499684 0.006742075 -0.000685605 0.000132516 -0.009169175 -0.000811772 -0.012018734 -0.003675060 0.001547217 -0.007755692 0.000950175 0.016901548 -0.000357871 -0.012951266 0.008719090 0.001431831 0.005414790 0.012600930 0.002319113 -0.013974567 -0.006857342 0.005827756 -0.004458410 -0.004754488 -0.003072438 -0.004603856 -0.003322952 0.000606406 0.004706093 -0.003742644 0.001089234 0.005137420 -0.004996926 0.002673281 0.004439868 -0.002466392 0.009022927 0.001656057 -0.001018699 -0.000950996 0.002734725 -0.002798545 -0.001204090 -0.001421252 -0.000992871 -0.000892780 0.000611461 0.007498673 0.007477474 0.000456133 0.002685979 -0.001457972 0.000519061 0.001053697 0.004040537 -0.001088158 0.003979522 0.003277013 -0.001712371 -0.000784967 0.001790891 0.001783386 -0.001035873 0.000781570 -0.003185210 0.003388054 -0.001964591 0.000109110 0.002854879 -0.005055780 -0.001228754 0.004172999 0.004361595 -0.000966243 -0.001782523 0.000430125 0.000406748 -0.006478678 -0.003814802 -0.011757447 0.001525843 0.002922516 -0.004437185 0.000628494 -0.000939516 0.001917004 -0.001086742 0.001097924 -0.000669445 -0.001963569 0.000325363 0.000703366 -0.000670127 0.001811055 0.004161795 -0.000647379 -0.000205831 -0.000765145 -0.011930291 -0.007305541 -0.000703394 -0.000027413 -0.002769558 0.001893818 -0.000107175 -0.000651557 -0.004493941 -0.000022132 -0.003396089 -0.001203043 0.023702400 0.006366157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.32767528966 -1100.32769037440 -0.000015084740 -1100.32769011782 0.000000256581 -1100.32769048987 -0.000000372046 -1100.32769049300 -0.000000003133 -1100.32769049472 -0.000000001717 -1100.32769049479 -0.000000000070 -1100.32769049474 0.000000000050 -1100.32769049 8 1.094488654957e+03 -7.402506266272e+03 2.774353600104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.904895 -18.848951 -14.255671 -10.082048 -10.081735 -10.081504 -10.079679 -10.071615 -10.064525 -10.050123 -10.046205 -10.027569 -10.024261 -10.010900 -10.002063 -9.997638 -9.996642 -9.996483 -9.994097 -9.991253 -9.991016 -9.980431 -9.979725 -9.978247 -9.978124 -9.977680 -1.075537 -1.053705 -1.014331 -0.878041 -0.860259 -0.850742 -0.850180 -0.840500 -0.800637 -0.795500 -0.775055 -0.762451 -0.760260 -0.750073 -0.747097 -0.709465 -0.692095 -0.680694 -0.668839 -0.646597 -0.641864 -0.633579 -0.618766 -0.610200 -0.604774 -0.596161 -0.588604 -0.580141 -0.559526 -0.549343 -0.543468 -0.535224 -0.528063 -0.523708 -0.521359 -0.510381 -0.506150 -0.500442 -0.494421 -0.492827 -0.487582 -0.480966 -0.477817 -0.471316 -0.471033 -0.467087 -0.463342 -0.455656 -0.454306 -0.447389 -0.443718 -0.440973 -0.434111 -0.429248 -0.425039 -0.422515 -0.419801 -0.415625 -0.412368 -0.411535 -0.403833 -0.394263 -0.386316 -0.377348 -0.373839 -0.361831 -0.320523 -0.315324 -0.300221 -0.297309 -0.292476 -0.133817 -0.128188 -0.113921 -0.110344 -0.107865 -0.072649 -0.068428 -0.066382 -0.062681 -0.057755 -0.049881 -0.040442 -0.037461 -0.021665 -0.016889 -0.014318 -0.003262 -0.001937 0.001195 0.007427 0.009935 0.014068 0.020739 0.025524 0.028473 0.031204 0.037917 0.040824 0.043208 0.044003 0.046685 0.050362 0.060289 0.060579 0.062813 0.066940 0.070335 0.071682 0.072017 0.076969 0.077500 0.079438 0.081465 0.085077 0.088300 0.091317 0.093900 0.094967 0.102609 0.104477 0.107678 0.116940 0.118070 0.121198 0.127700 0.136858 0.146912 0.148520 0.154728 0.156653 0.162046 0.167371 0.168496 0.171308 0.175451 0.181398 0.184737 0.188729 0.191629 0.197336 0.202279 0.204309 0.210348 0.213045 0.214472 0.217970 0.224426 0.229042 0.239024 0.242074 0.249971 0.252350 0.258163 0.261935 0.269401 0.272370 0.275201 0.281177 0.284531 0.289745 0.290591 0.293386 0.295420 0.301537 0.306858 0.309984 0.314217 0.320890 0.321792 0.331160 0.333289 0.339974 0.341380 0.345035 0.346951 0.352902 0.354338 0.365567 0.369472 0.374683 0.382470 0.385439 0.399839 0.405190 0.407248 0.419001 0.432920 0.436352 0.445460 0.451019 0.462589 0.481204 0.487486 0.513007 0.518379 0.529526 0.537845 0.545992 0.560284 0.562062 0.574022 0.586702 0.600371 0.612208 0.643584 0.657637 0.660063 0.673787 0.677807 0.701178 0.722090 0.732796 0.749827 0.757947 0.772335 0.783285 0.787258 0.804990 0.815438 0.834281 0.835429 0.837795 0.845335 0.853385 0.860789 0.866700 0.870347 0.880102 0.891382 0.893943 0.905086 0.918711 0.926512 0.932689 0.944882 0.950034 0.961095 0.967807 0.972651 0.975649 0.984520 0.988455 0.996316 1.000346 1.016543 1.028550 1.034879 1.046370 1.053929 1.058047 1.063911 1.085074 1.094516 1.106536 1.114684 1.127915 1.139037 1.144378 1.165174 1.170807 1.200010 1.213626 1.222523 1.240846 1.263317 1.286893 1.300118 1.316130 1.328456 1.378160 1.397663 1.435139 1.495278 1.653974 1.701574 22.189709 22.297002 22.327996 22.398618 22.415244 22.435854 22.450273 22.470532 22.472864 22.487387 22.492407 22.496585 22.513141 22.531587 22.535684 22.548232 22.563689 22.578452 22.591415 22.601481 22.615096 22.689800 22.707032 31.345210 41.440892 41.465868 29.116758 29.117626 22.049914 15.957246 15.956685 15.955618 15.958886 15.956699 15.955887 15.958483 15.956242 15.957747 15.957608 15.954023 15.954090 15.955636 15.954629 15.957248 15.957215 15.954917 15.955624 15.954763 15.954514 15.955761 15.955638 15.956246 2.482006 1.767414 2.520441 1.512282 1.474504 1.485668 1.412367 1.423088 1.489908 1.601060 1.584537 1.406179 1.619588 1.625477 1.622994 1.560053 1.649627 1.444953 1.316758 1.315946 1.444846 1.542467 1.445558 1.184506 1.431233 1.229188 1.322192 1.341312 0.956893 1.246389 1.071227 1.101112 1.325622 1.146246 1.440948 1.175394 1.401392 1.204533 1.131739 1.242994 1.329567 1.343446 1.217571 1.264276 1.227650 1.232583 1.280805 1.255479 1.242629 1.261379 1.365799 1.359380 1.356644 1.295635 1.666050 1.200842 1.197561 1.381254 1.070932 1.221312 1.403434 1.176693 1.472850 1.585232 1.463815 1.910121 1.813241 1.480714 1.281575 1.515475 1.394036 1.465498 1.520106 1.524690 1.413599 1.823183 1.830385 1.491266 1.662609 1.717837 1.511374 1.471281 1.416960 1.224240 1.209942 1.472014 1.163167 1.380523 1.310218 1.557071 1.390710 1.361253 1.322507 1.268922 1.307078 1.289167 1.408250 1.394035 1.347996 1.257110 1.344808 1.380559 1.166393 1.209996 1.299946 1.388826 1.176395 1.473506 1.112412 1.305053 1.139942 1.199165 1.455061 1.413036 1.396542 1.640545 1.367166 1.304762 1.365241 1.490613 1.615698 1.612430 1.714641 1.442193 1.598130 1.507509 1.115922 1.346037 1.364908 1.176675 1.426178 1.322728 1.236900 1.307725 1.264481 1.297726 1.336109 1.459694 1.613975 1.369528 1.436723 1.502282 1.509002 1.688174 1.484781 1.482962 1.618813 1.657504 1.439769 1.587800 1.690196 1.852897 1.672880 1.770547 1.618891 1.881430 1.762375 1.782779 1.661680 1.851002 1.845757 1.790276 1.783548 1.744221 1.785876 1.569103 1.751081 1.757785 1.770581 1.867466 2.001059 1.834140 2.042732 1.985905 2.089395 1.866168 2.096752 1.951857 1.997139 1.838522 2.014694 1.879829 1.958830 1.857102 2.003571 1.976694 1.902663 2.042319 1.930872 1.992592 1.905610 1.976401 2.038423 1.862181 2.178575 2.014600 3.054659 1.894988 2.604008 2.172039 3.099387 1.874459 1.978380 2.277756 2.267116 2.463847 2.339211 2.506598 2.579085 2.471597 2.464284 2.674473 2.793502 2.816000 2.752432 2.872959 2.882765 2.912036 2.931470 2.940456 3.004511 2.904721 2.848519 2.947076 2.947995 2.955094 3.025948 2.934378 2.943354 2.897234 2.897932 2.699142 2.914047 2.922266 2.932284 2.851657 2.773008 2.920717 2.712844 2.683987 2.709838 2.713283 2.766397 2.776387 2.808416 2.743808 2.703638 2.635418 2.699481 2.640328 2.712088 2.708518 2.823213 2.779087 2.788522 2.717910 2.646999 2.672095 2.700867 2.763064 2.775727 2.806863 2.813979 2.810741 2.910548 2.948844 2.896225 2.854228 3.030615 2.998530 3.035379 3.052450 3.021254 4.075109 4.982119 5.443560 57.410356 57.405840 57.397556 57.409076 57.414014 57.400982 57.410123 57.403046 57.405205 57.406680 57.402070 57.404410 57.400846 57.379648 57.377227 57.376273 57.401177 57.399250 57.398794 57.388563 57.391216 57.383112 57.382470 80.067643 105.844907 105.842233 1.094488654957D+03 PT22547.200S Tue Nov 7 16:55:29 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13224 0.85943 0.92974 0.92575 1.08993 1.18009 1.19192 0.29734 0.39317 0.36443 1.13225 0.85948 0.93230 0.93529 1.07264 1.19599 1.19964 0.34048 0.40435 0.40003 1.15947 0.83078 0.82779 0.80321 0.99242 1.00225 0.99487 0.14923 0.16814 0.15926 1.17436 0.81406 0.73053 0.65965 0.86690 0.81176 0.93150 0.12915 0.11848 0.10471 1.17436 0.81399 0.73052 0.66892 0.88589 0.74502 0.98529 0.04461 -0.01568 0.26851 1.17440 0.81403 0.73580 0.64687 0.87179 0.95867 0.77247 0.10617 0.23812 0.01840 1.17425 0.81422 0.73299 0.71342 0.87228 0.97835 0.83171 0.14318 0.23039 0.11796 1.17422 0.81413 0.71852 0.66560 0.86711 0.93576 0.88021 0.06924 0.19552 0.12213 1.17424 0.81423 0.72101 0.62942 0.89185 0.85834 0.92704 0.14693 0.06209 0.18150 1.17422 0.81426 0.72182 0.62325 0.90190 0.94235 0.83838 0.10678 0.22320 0.03016 1.17440 0.81408 0.74465 0.65124 0.86783 0.85079 0.87198 0.08735 0.11993 0.14579 1.17418 0.81429 0.72104 0.71506 0.91390 0.87590 0.93964 0.16199 0.14944 0.21790 1.17419 0.81434 0.72160 0.70864 0.91046 0.93227 0.88574 0.19362 0.20464 0.15899 1.17438 0.81376 0.76938 0.31562 0.77279 0.90385 0.88591 0.00040 0.09036 -0.00879 1.17428 0.81390 0.75067 0.38903 0.91913 0.84171 0.86654 -0.06175 0.07968 -0.07994 1.17438 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H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.368598 -0.488036 -0.107645 -0.363916 -0.340269 -0.313368 -0.578158 -0.455200 -0.402280 -0.387502 -0.288773 -0.666667 -0.667906 0.232625 0.301894 -0.431615 -0.359492 -0.367064 0.492499 -0.225615 -0.239084 -0.415929 -0.350003 -0.228985 -0.230988 -0.233512 0.256286 0.311581 0.226742 0.327773 0.255542 0.243866 0.270431 0.260206 0.261164 0.241794 0.242087 0.226509 0.219745 0.238267 0.244237 0.219188 0.247916 0.232867 0.218607 0.244424 0.217945 0.218651 0.249174 0.241961 0.251386 0.247389 0.245337 0.246785 0.232159 0.246871 0.381296 0.238151 0.235393 0.241857 1.00000 4.57777543e+00 1.83183276e+00 -1.21608558e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.6355 4.6561 -3.0910 12.9081 -85.2592 -125.1537 -131.7239 8.5907 -7.2502 -8.2259 28.7864 -11.1081 -17.6783 8.5907 -7.2502 -8.2259 117.7087 7.5544 14.8616 -51.8280 69.4980 -10.9835 -12.8902 30.9498 -9.3009 -10.9007 -7091.2749 -4098.8143 -1777.6917 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AuxInfo=1/0/N:12,13,7,9,10,26,24,25,21,20,8,22,23,18,17,5,6,4,11,19,15,14,16,3,2,1/E:(1,2)(4,5)(7,8)(12,13)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,24.4/rA:60OON4CCCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s1s8;s9;s10;s1;s14;s2s15;s14;s15;s16;s17;s18s20;s19;s19;s22;s23;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s20;s21;s22;s23;s2;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000202599 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C23H34NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 1 1 AuxInfo=1/0/N:12,13,7,9,10,26,24,25,21,20,8,22,23,18,17,5,6,4,11,19,15,14,16,3,2,1/E:(1,2)(4,5)(7,8)(12,13)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,24.4/rA:60OON4CCCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s1s8;s9;s10;s1;s14;s2s15;s14;s15;s16;s17;s18s20;s19;s19;s22;s23;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s20;s21;s22;s23;s2;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30204.inp" -scrdir="/scratch/" chk=000202599-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 000202599 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 16 16 14 12 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000361 0.000078 0.099463 0.022304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.509479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2433.3363075127 328 760 328 97 97 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 60 60 60 1.00e+00 60 T C23H34NO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:12,13,7,9,10,26,24,25,21,20,8,22,23,18,17,5,6,4,11,19,15,14,16,3,2,1/E:(1,2)(4,5)(7,8)(12,13)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,24.4/rA:60OON4CCCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s1s8;s9;s10;s1;s14;s2s15;s14;s15;s16;s17;s18s20;s19;s19;s22;s23;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s20;s21;s22;s23;s2;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2278681 0.1353426 0.1082646 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= 125898 LenC2= 21732 LenP2D= 65193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.52D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 322 323 323 323 323 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1099.85747931388 -1099.96542759654 -0.107948282669 -1100.28040674354 -0.314979146990 -1100.31089070178 -0.030483958245 -1100.32458819522 -0.013697493442 -1100.32772995251 -0.003141757284 -1100.32780824972 -0.000078297211 -1100.32782525395 -0.000017004235 -1100.32745295803 0.000372295923 -1100.32748181874 -0.000028860715 -1100.32747832578 0.000003492959 -1100.32748242053 -0.000004094742 -1100.32748254377 -0.000000123249 -1100.32748254496 -0.000000001185 -1100.32748254495 0.000000000007 -1100.32748254498 -0.000000000030 -1100.32748254 16 1.094489677245e+03 -7.402507630496e+03 2.774354163193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345910 IEndB= 345910 NGot= 939524096 MDV= 939302739 LenX= 939302739 LenY= 939194714 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523164 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 4.08D+02 7.63D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 8.26D+01 1.72D+00. 180 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 2.84D-01 4.62D-02. 180 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 5.67D-05 5.19D-04. 99 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 8.50D-09 8.64D-06. 17 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.02D-12 6.32D-08. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 1.27D-15 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 842 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.983 1.613 282.470 6.483 9.982 232.585 386.024 1.318 483.019 11.310 39.659 439.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11794.300S Tue Nov 7 17:45:00 2017 -18.90490 -18.84891 -14.25566 -10.08204 -10.08174 -10.08150 -10.07967 -10.07161 -10.06452 -10.05012 -10.04620 -10.02757 -10.02426 -10.01089 -10.00205 -9.99763 -9.99664 -9.99649 -9.99410 -9.99124 -9.99101 -9.98041 -9.97971 -9.97824 -9.97811 -9.97767 -1.07554 -1.05371 -1.01432 -0.87803 -0.86025 -0.85073 -0.85018 -0.84050 -0.80064 -0.79550 -0.77505 -0.76245 -0.76026 -0.75007 -0.74709 -0.70947 -0.69209 -0.68070 -0.66884 -0.64660 -0.64186 -0.63358 -0.61876 -0.61020 -0.60477 -0.59616 -0.58860 -0.58014 -0.55952 -0.54934 -0.54346 -0.53522 -0.52806 -0.52371 -0.52135 -0.51038 -0.50614 -0.50044 -0.49442 -0.49283 -0.48758 -0.48096 -0.47782 -0.47132 -0.47103 -0.46709 -0.46334 -0.45565 -0.45431 -0.44739 -0.44372 -0.44098 -0.43411 -0.42924 -0.42504 -0.42252 -0.41980 -0.41562 -0.41237 -0.41154 -0.40383 -0.39425 -0.38631 -0.37734 -0.37383 -0.36182 -0.32051 -0.31531 -0.30022 -0.29730 -0.29247 -0.13380 -0.12818 -0.11391 -0.11034 -0.10785 -0.07264 -0.06843 -0.06638 -0.06269 -0.05776 -0.04988 -0.04044 -0.03744 -0.02165 -0.01689 -0.01430 -0.00326 -0.00191 0.00121 0.00743 0.00995 0.01407 0.02075 0.02555 0.02850 0.03121 0.03792 0.04082 0.04321 0.04401 0.04669 0.05037 0.06029 0.06059 0.06282 0.06695 0.07034 0.07168 0.07202 0.07697 0.07751 0.07944 0.08147 0.08509 0.08830 0.09135 0.09390 0.09497 0.10262 0.10448 0.10768 0.11694 0.11810 0.12120 0.12773 0.13689 0.14693 0.14852 0.15476 0.15665 0.16206 0.16738 0.16851 0.17132 0.17546 0.18140 0.18475 0.18873 0.19162 0.19735 0.20231 0.20432 0.21037 0.21306 0.21449 0.21798 0.22444 0.22905 0.23902 0.24208 0.24998 0.25238 0.25817 0.26197 0.26941 0.27240 0.27520 0.28118 0.28455 0.28974 0.29062 0.29343 0.29544 0.30155 0.30689 0.31000 0.31423 0.32091 0.32182 0.33118 0.33331 0.34001 0.34142 0.34507 0.34700 0.35296 0.35439 0.36562 0.36949 0.37470 0.38251 0.38547 0.39987 0.40521 0.40726 0.41901 0.43293 0.43637 0.44549 0.45103 0.46259 0.48124 0.48749 0.51303 0.51841 0.52953 0.53783 0.54600 0.56029 0.56207 0.57403 0.58672 0.60039 0.61222 0.64358 0.65762 0.66006 0.67379 0.67783 0.70117 0.72211 0.73281 0.74984 0.75797 0.77235 0.78330 0.78727 0.80500 0.81544 0.83429 0.83543 0.83779 0.84534 0.85338 0.86080 0.86670 0.87036 0.88010 0.89138 0.89395 0.90508 0.91871 0.92651 0.93270 0.94489 0.95004 0.96110 0.96781 0.97266 0.97566 0.98453 0.98846 0.99633 1.00035 1.01654 1.02854 1.03488 1.04637 1.05394 1.05807 1.06392 1.08506 1.09452 1.10654 1.11469 1.12792 1.13903 1.14437 1.16517 1.17081 1.20001 1.21364 1.22252 1.24086 1.26332 1.28693 1.30014 1.31619 1.32846 1.37815 1.39767 1.43513 1.49527 1.65400 1.70160 22.18972 22.29701 22.32800 22.39863 22.41524 22.43586 22.45028 22.47054 22.47287 22.48740 22.49241 22.49659 22.51314 22.53159 22.53568 22.54823 22.56370 22.57846 22.59143 22.60149 22.61511 22.68981 22.70704 31.34521 41.44092 41.46588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O N C 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 H H H H H H H H H -0.368669 -0.488237 -0.107589 -0.364451 -0.340019 -0.312947 -0.578133 -0.454990 -0.402271 -0.387618 -0.288594 -0.666705 -0.668000 0.233091 0.301387 -0.431307 -0.359439 -0.367026 0.492693 -0.225607 -0.239119 -0.415982 -0.350018 -0.229034 -0.231075 -0.233482 0.256378 0.311669 0.226665 0.327688 0.255475 0.243767 0.270384 0.260195 0.261156 0.241769 0.242055 0.226492 0.219709 0.238245 0.244248 0.219143 0.247871 0.232874 0.218615 0.244434 0.217977 0.218675 0.249194 0.241935 0.251370 0.247409 0.245324 0.246779 0.232136 0.246828 0.381261 0.238166 0.235430 0.241826 1.00000 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 N C C C C C C C C C C C C C C C C C C C C C C C -0.368669 -0.106976 -0.107589 0.203596 0.214334 0.186295 0.213601 0.028833 0.043930 0.094875 0.178421 0.029218 0.017846 0.233091 0.301387 -0.189372 -0.108070 -0.119617 0.492693 0.019717 0.007660 -0.183846 -0.103190 0.009131 0.004355 0.008344 1.00000 -4.32181422e+00 -1.08985685e+00 -9.89705326e-01 2.51982959e+02 1.61276984e+00 2.82469975e+02 6.48342251e+00 9.98209049e+00 2.32584885e+02 -15.5667 -8.2107 -5.4697 -0.0004 0.0003 0.0004 8.3931 12.0010 17.2035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6059 11.4097 16.7455 36.4080 38.4912 54.4236 64.4642 68.4759 81.3307 85.7455 99.3939 128.3412 138.4412 154.1914 173.2850 196.3202 211.4064 222.5161 233.2333 235.7053 244.9409 250.7323 258.8932 275.4164 294.3427 301.9591 304.4044 330.7261 344.6300 351.3316 370.0250 400.4518 406.1302 430.2524 458.0680 479.6082 500.1491 511.5175 527.0315 560.3864 566.3500 598.1112 612.1744 615.5509 647.6666 702.9335 710.3478 733.8108 741.2722 747.2913 762.2085 764.7959 771.6755 794.5769 810.3308 838.3170 851.7918 853.2934 860.1595 864.0013 893.8163 901.7976 907.8627 918.9308 925.1650 935.5389 937.4267 942.8387 948.7881 979.1698 988.6981 989.6027 990.7456 1003.6865 1026.6437 1037.9999 1041.6915 1044.3863 1046.7161 1075.5025 1084.3289 1088.2498 1100.9614 1104.4282 1128.5416 1131.3506 1157.8807 1169.9447 1177.0046 1179.6346 1182.9273 1188.6656 1189.7477 1192.7815 1210.0969 1217.1126 1246.8654 1251.2085 1262.9452 1264.2692 1272.5429 1299.4695 1303.5565 1307.0847 1315.9277 1322.5939 1329.8251 1333.0368 1337.3884 1359.4145 1364.5483 1379.8078 1382.6115 1386.2660 1405.5711 1407.8916 1416.4902 1430.4617 1435.0479 1439.1825 1442.9714 1462.3329 1465.7893 1469.2539 1472.5278 1476.3920 1478.9089 1482.3616 1482.6702 1482.8041 1484.7033 1486.6847 1488.3337 1490.4986 1500.1984 1505.7078 1588.3960 1593.9172 1609.1911 1610.7280 2989.3774 2989.7423 2992.8413 2995.1886 3003.9127 3009.5827 3012.3587 3014.7824 3019.7842 3027.8722 3046.7013 3047.8548 3059.3843 3060.7502 3066.5088 3080.2475 3083.8851 3090.0801 3094.1805 3098.7217 3100.7132 3102.4712 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