Gaussian 09 GINC-KIMIK2076 CBGUSER 000210900 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 338.26089999999976 0 1 AuxInfo=1/0/N:27,13,25,26,14,15,22,23,16,17,10,11,8,9,18,12,21,19,24,20,7,5,4,6,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2/rA:56NNNN2N2N2NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1;;s13;s13;s3s14;s3s15;s2;s4s5s12;s3s4s6;s18;s21;s21;s5s6s7;s22;s23;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14292.inp" -scrdir="/scratch/" chk=000210900.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210900 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 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 21 21 22 22 23 23 25 25 26 26 27 8 9 12 10 11 18 16 17 20 19 20 19 24 20 24 24 55 56 10 28 29 11 30 31 32 33 34 35 19 38 39 14 15 36 37 16 40 41 17 42 43 44 45 46 47 21 48 49 22 23 25 50 26 51 27 52 27 53 54 1.4995 1.4996 1.4971 1.5011 1.5015 1.502 1.4936 1.4938 1.3927 1.3636 1.3962 1.3694 1.3908 1.389 1.3819 1.3829 1.0083 1.0088 1.5401 1.1142 1.1114 1.5425 1.1117 1.1114 1.1121 1.1118 1.1124 1.1104 1.519 1.1163 1.1143 1.5347 1.5347 1.107 1.1063 1.5374 1.1086 1.1055 1.5371 1.1055 1.1086 1.1145 1.1128 1.1127 1.1153 1.5107 1.1163 1.1128 1.4036 1.4025 1.3963 1.0912 1.3983 1.0876 1.3994 1.0885 1.3978 1.0883 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 11 16 16 17 19 19 20 24 24 55 1 1 1 10 10 28 1 1 1 11 11 30 2 2 2 8 8 32 2 2 2 9 9 34 1 1 1 19 19 38 14 14 14 15 15 36 13 13 13 16 16 40 13 13 13 17 17 42 3 3 3 14 14 44 3 3 3 15 15 46 2 2 2 21 21 48 4 4 5 3 3 4 18 18 22 21 21 25 21 21 26 5 5 6 22 22 27 23 23 27 25 25 26 1 1 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 27 27 27 9 12 12 11 18 18 17 20 20 20 24 24 55 56 56 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 19 38 39 38 39 39 15 36 37 36 37 37 16 40 41 40 41 41 17 42 43 42 43 43 14 44 45 44 45 45 15 46 47 46 47 47 21 48 49 48 49 49 5 12 12 4 6 6 22 23 23 25 50 50 26 51 51 6 7 7 27 52 52 27 53 53 26 54 54 109.9507 111.219 110.9416 109.559 110.9103 110.034 112.9054 119.0194 118.9094 116.7866 115.3025 115.4329 119.1228 118.9341 117.6815 109.1964 108.1495 112.8626 109.4765 109.8227 107.2627 108.8924 112.9604 108.3823 109.64 109.0971 107.7962 109.5168 108.1425 112.7981 109.2602 109.6801 107.3601 109.3023 112.9085 108.4372 109.4205 109.1128 107.5829 107.4679 110.3846 113.9929 108.6955 109.293 106.9115 111.2085 109.8757 109.8568 109.8722 109.8619 106.0346 111.2431 109.9917 110.3567 109.49 109.6753 105.9437 111.2495 110.3595 110.002 109.6664 109.4801 105.9424 111.3929 110.1583 106.8396 110.6275 110.8075 106.8502 111.4195 106.8059 110.0876 110.846 110.6751 106.8368 110.6886 107.8083 112.8338 108.1642 110.7993 106.2992 124.6313 117.3098 118.0123 118.4777 118.3697 122.91 120.4108 119.9068 119.6639 120.0842 119.3326 120.5785 120.0077 120.3298 119.6625 124.8161 117.5602 117.567 120.1953 119.8617 119.943 120.2423 119.7805 119.9772 119.8059 120.0704 120.1237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 18 18 18 10 10 10 18 18 18 10 10 10 11 11 11 17 17 17 20 20 20 16 16 16 20 20 20 16 16 17 17 20 20 19 19 24 24 19 19 24 24 20 20 55 55 56 56 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 1 1 38 38 39 39 15 15 15 36 36 36 37 37 37 14 14 14 36 36 36 37 37 37 13 13 13 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 2 2 48 48 49 49 18 18 23 23 18 18 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 19 19 20 20 19 19 24 24 20 20 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 10 28 29 10 28 29 11 30 31 11 30 31 19 38 39 19 38 39 8 32 33 8 32 33 9 34 35 9 34 35 21 48 49 21 48 49 14 44 45 14 44 45 15 46 47 15 46 47 4 6 4 6 5 12 3 6 4 12 6 7 3 4 5 7 5 6 5 6 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 4 5 4 5 4 5 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 3 44 45 3 44 45 3 44 45 3 46 47 3 46 47 3 46 47 22 23 22 23 22 23 25 50 25 50 26 51 26 51 27 52 27 52 27 53 27 53 26 54 26 54 25 54 25 54 -60.2122 -179.2684 62.2332 176.5015 57.4452 -61.0532 60.5305 -61.5291 179.0932 -176.0207 61.9196 -57.4581 -89.5448 152.0687 31.733 147.7377 29.3511 -90.9846 -59.9912 -178.9655 62.4586 178.3454 59.3711 -59.2048 60.3654 -61.6724 179.2117 -177.4461 60.5161 -58.5998 -67.0028 174.8781 57.807 171.6126 53.4934 -63.5776 -55.6732 -178.8252 65.4702 90.896 -32.2561 -147.9607 55.6527 -65.5319 178.8341 -90.9566 147.8588 32.2248 -164.1189 21.3728 -19.5505 165.9412 -3.8696 178.6684 -170.4284 3.8149 1.5469 178.9925 1.0748 -176.1103 172.7562 -1.493 -1.058 176.1269 -169.366 13.2408 -13.0736 169.5332 59.5808 177.862 -64.7092 177.8093 -63.9095 53.5193 -64.6698 53.6114 171.0402 -60.3177 63.794 -178.7434 63.7316 -172.1567 -54.6941 -178.4307 -54.319 63.1436 -101.3459 81.0195 18.1254 -159.5093 134.4737 -43.161 -53.541 67.9487 -175.5151 68.3294 -170.181 -53.6447 -175.3855 -53.8958 62.6404 53.5102 175.4793 -67.9783 -68.3622 53.6068 170.1493 175.3517 -62.6792 53.8632 54.2018 177.0854 -64.5954 -67.5802 55.3035 173.6227 176.5704 -60.5459 57.7733 -54.1434 64.654 -176.9888 -176.5138 -57.7165 60.6408 67.649 -173.5536 -55.1964 -47.0639 134.5052 70.838 -107.5929 -173.0205 8.5486 -178.3618 2.4269 0.0729 -179.1384 178.1901 -1.826 -0.2526 179.7313 0.1609 -179.8642 179.3622 -0.6629 0.1998 -179.8697 -179.7842 0.1463 -0.2145 179.8351 179.8106 -0.1398 0.034 179.9843 -179.8964 0.054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 335 336 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 18326 LenP2D= 55077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 9.65D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 335 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00229 0.00420 0.00485 0.00488 0.00536 0.00568 0.00619 0.00719 0.00770 0.01047 0.01233 0.01484 0.01614 0.01777 0.01880 0.01912 0.01989 0.02057 0.02078 0.02090 0.02104 0.02107 0.02113 0.02115 0.02121 0.02136 0.02193 0.02235 0.02527 0.02593 0.03249 0.03986 0.04092 0.04216 0.04266 0.04331 0.04469 0.04664 0.04775 0.04878 0.04946 0.05261 0.05320 0.05517 0.05610 0.05797 0.05858 0.05966 0.06077 0.06144 0.06388 0.06571 0.06784 0.07598 0.07968 0.08010 0.08050 0.08166 0.08755 0.08816 0.08865 0.08880 0.08947 0.09069 0.09085 0.09371 0.09547 0.09815 0.10111 0.11997 0.12325 0.12560 0.13002 0.13381 0.14381 0.15541 0.15925 0.15946 0.15998 0.16000 0.16000 0.16002 0.16031 0.16154 0.16402 0.16956 0.18710 0.20230 0.21987 0.21998 0.22150 0.22613 0.23135 0.23528 0.24682 0.24789 0.24968 0.24995 0.25644 0.25754 0.26352 0.26977 0.27236 0.27569 0.27606 0.28141 0.28469 0.28706 0.29906 0.30281 0.30705 0.31401 0.31681 0.31966 0.31983 0.32003 0.32095 0.32174 0.32235 0.32277 0.32312 0.32317 0.32333 0.32352 0.32369 0.32404 0.32412 0.32425 0.32447 0.32493 0.32564 0.32716 0.32737 0.32807 0.32966 0.33007 0.33062 0.33079 0.33266 0.34408 0.34735 0.34996 0.35034 0.35110 0.35149 0.41651 0.41659 0.43983 0.45233 0.45434 0.45688 0.45927 0.46184 0.46256 0.46554 0.47750 0.47958 0.49182 0.49931 0.51317 0.53692 RFO step: Lambda=-2.47419044D-07. 1 2 3 0.00196199 0.00000175 0.00000000 0.00000116 0.00000070 0.00000070 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 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 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 2.80456 2.80113 2.80932 2.80809 2.80189 2.79665 2.79299 2.79435 2.59719 2.57217 2.61998 2.58632 2.61250 2.60367 2.57904 2.59334 1.92071 1.92102 2.90106 2.08410 2.11780 2.90630 2.11754 2.08993 2.08802 2.11518 2.11578 2.09179 2.86959 2.08393 2.11050 2.92421 2.92445 2.09811 2.09067 2.92385 2.09286 2.09191 2.92193 2.09176 2.09288 2.07905 2.10007 2.09991 2.07890 2.88538 2.09697 2.11838 2.67929 2.67699 2.66902 2.07071 2.67226 2.07441 2.67467 2.07188 2.67187 2.07153 2.07125 1.92898 1.97582 1.96899 1.92867 1.96841 1.96178 2.01970 2.13213 2.13128 2.01616 1.99302 2.00329 2.08482 2.07299 2.12538 1.92405 1.89751 1.93523 1.92570 1.90040 1.88059 1.92040 1.95172 1.89936 1.89594 1.90699 1.88880 1.92923 1.89647 1.93719 1.91322 1.90088 1.88628 1.92859 1.94809 1.89841 1.89095 1.90905 1.88806 1.94432 1.89118 1.95446 1.87210 1.90068 1.89877 1.93009 1.90626 1.92679 1.90671 1.92777 1.86488 1.93770 1.91468 1.93111 1.90092 1.90328 1.87482 1.93765 1.93049 1.91499 1.90318 1.90173 1.87450 1.92919 1.88204 1.89480 1.95394 1.91026 1.89225 1.92849 1.89374 1.87978 1.91003 1.95636 1.89400 1.97969 1.86697 1.95634 1.89769 1.90287 1.85498 2.18990 2.04302 2.05027 2.05494 2.06170 2.16654 2.10672 2.10131 2.07426 2.10397 2.06310 2.11606 2.10754 2.08530 2.09034 2.19737 2.03330 2.05250 2.09938 2.09126 2.09255 2.09552 2.09247 2.09518 2.08565 2.09930 2.09823 -1.01364 -3.12660 1.09220 3.04147 0.92850 -1.13588 1.01600 -1.09262 3.10495 -3.03536 1.13921 -0.94641 -1.38669 2.84107 0.74672 2.68947 0.63404 -1.46030 -0.99768 -3.09781 1.11352 3.07324 0.97311 -1.09875 1.00181 -1.10368 3.09765 -3.06543 1.11226 -0.96959 -1.22755 2.96341 0.93678 2.86112 0.76890 -1.25773 -0.96469 -3.10574 1.13073 2.16388 0.02283 -2.02388 0.96599 -1.12806 3.10813 -2.16259 2.02654 -0.02045 -3.12103 0.01868 0.00672 -3.13676 -0.01346 3.12723 -3.13419 0.00941 0.01331 -3.12737 -0.00942 3.13903 3.13760 -0.00601 0.00614 3.14081 -3.14079 0.00707 0.00026 -3.13506 1.00094 3.09102 -1.13171 3.09699 -1.09612 0.96434 -1.12566 0.96442 3.02488 -1.00975 1.12951 -3.09920 1.13206 -3.01186 -0.95738 -3.09406 -0.95480 1.09968 -1.72098 1.41978 0.34592 -2.79650 2.39805 -0.74438 -0.95176 1.15015 -3.06758 1.14710 -3.03418 -0.96873 -3.09050 -0.98859 1.07686 0.95340 3.06865 -1.14969 -1.14519 0.97006 3.03492 3.09157 -1.07636 0.98849 0.93408 3.03259 -1.15204 -1.17596 0.92255 3.02111 3.06618 -1.11850 0.98006 -0.93655 1.14768 -3.03333 -3.06777 -0.98353 1.11863 1.17436 -3.02459 -0.92242 -0.62150 2.56613 1.45314 -1.64242 -2.81467 0.37296 -3.09046 0.06281 0.00580 -3.12411 3.08576 -0.05749 -0.01064 3.12929 0.00260 -3.14000 3.13216 -0.01044 0.00708 -3.14090 -3.13285 0.00236 -0.00625 3.14038 3.13635 -0.00020 0.00146 3.13801 -3.13374 0.00281 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 0.00002 0.00005 0.00003 0.00000 0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 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0.00001 0.00000 -0.00005 -0.00001 0.00004 0.00006 -0.00010 0.00006 -0.00011 0.00006 0.00001 0.00001 -0.00004 0.00009 -0.00003 0.00005 -0.00002 0.00018 -0.00009 -0.00008 -0.00008 0.00007 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00008 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00007 -0.00010 -0.00019 -0.00021 -0.00025 -0.00034 0.00014 0.00022 0.00012 0.00026 0.00034 0.00024 -0.00127 -0.00113 -0.00113 -0.00138 -0.00124 -0.00125 0.00017 0.00019 0.00013 -0.00017 -0.00016 -0.00022 -0.00009 -0.00005 -0.00007 0.00021 0.00024 0.00023 0.00004 0.00006 -0.00009 -0.00026 -0.00025 -0.00040 -0.00027 -0.00022 -0.00025 -0.00157 -0.00152 -0.00156 0.00024 0.00020 0.00011 0.00154 0.00151 0.00142 -0.00027 0.00032 -0.00166 -0.00107 -0.00018 -0.00086 0.00054 -0.00008 -0.00009 0.00059 0.00069 -0.00193 -0.00004 0.00058 -0.00091 0.00173 0.00120 -0.00119 0.00136 -0.00103 -0.00015 -0.00010 -0.00011 -0.00006 -0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00005 -0.00010 -0.00011 -0.00011 -0.00017 -0.00018 0.00004 -0.00002 -0.00003 0.00007 -0.00055 -0.00007 -0.00069 -0.00001 -0.00063 0.00019 0.00022 0.00018 0.00008 0.00012 0.00008 0.00005 0.00008 0.00004 -0.00020 -0.00016 -0.00019 -0.00008 -0.00004 -0.00007 -0.00006 -0.00002 -0.00005 0.00004 0.00002 0.00002 0.00005 0.00002 0.00002 0.00007 0.00005 0.00004 0.00000 -0.00001 0.00005 -0.00005 -0.00006 -0.00001 -0.00001 -0.00002 0.00004 -0.00053 -0.00088 -0.00052 -0.00087 -0.00043 -0.00078 -0.00025 -0.00024 0.00010 0.00011 0.00026 0.00022 -0.00008 -0.00012 -0.00005 -0.00008 -0.00006 -0.00009 0.00001 0.00000 0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00003 0.00005 0.00005 2.80459 2.80108 2.80930 2.80810 2.80185 2.79655 2.79304 2.79442 2.59732 2.57221 2.61999 2.58635 2.61253 2.60373 2.57904 2.59333 1.92070 1.92101 2.90099 2.08406 2.11782 2.90630 2.11755 2.08990 2.08799 2.11522 2.11582 2.09177 2.86961 2.08391 2.11052 2.92423 2.92450 2.09809 2.09068 2.92389 2.09288 2.09190 2.92196 2.09176 2.09288 2.07901 2.10005 2.09993 2.07886 2.88538 2.09694 2.11841 2.67931 2.67695 2.66900 2.07072 2.67225 2.07442 2.67467 2.07189 2.67186 2.07153 2.07125 1.92901 1.97585 1.96907 1.92876 1.96848 1.96195 2.01961 2.13206 2.13142 2.01621 1.99304 2.00336 2.08484 2.07299 2.12535 1.92403 1.89760 1.93520 1.92569 1.90033 1.88064 1.92033 1.95171 1.89931 1.89592 1.90703 1.88891 1.92927 1.89651 1.93716 1.91317 1.90084 1.88632 1.92859 1.94805 1.89848 1.89094 1.90903 1.88806 1.94437 1.89109 1.95445 1.87201 1.90076 1.89883 1.93016 1.90616 1.92684 1.90664 1.92781 1.86488 1.93772 1.91465 1.93113 1.90096 1.90326 1.87480 1.93769 1.93051 1.91496 1.90318 1.90172 1.87447 1.92914 1.88205 1.89484 1.95392 1.91027 1.89225 1.92844 1.89373 1.87982 1.91009 1.95626 1.89407 1.97957 1.86703 1.95635 1.89770 1.90282 1.85507 2.18987 2.04306 2.05025 2.05512 2.06161 2.16646 2.10664 2.10138 2.07428 2.10398 2.06307 2.11607 2.10752 2.08532 2.09035 2.19734 2.03326 2.05258 2.09935 2.09128 2.09255 2.09553 2.09246 2.09518 2.08567 2.09929 2.09822 -1.01371 -3.12670 1.09201 3.04126 0.92826 -1.13622 1.01614 -1.09240 3.10507 -3.03510 1.13954 -0.94617 -1.38796 2.83994 0.74560 2.68808 0.63279 -1.46155 -0.99751 -3.09762 1.11364 3.07307 0.97296 -1.09896 1.00172 -1.10373 3.09758 -3.06523 1.11251 -0.96937 -1.22751 2.96347 0.93669 2.86085 0.76865 -1.25813 -0.96496 -3.10597 1.13048 2.16231 0.02130 -2.02544 0.96623 -1.12786 3.10825 -2.16105 2.02805 -0.01903 -3.12129 0.01900 0.00506 -3.13783 -0.01364 3.12637 -3.13365 0.00933 0.01322 -3.12678 -0.00874 3.13710 3.13755 -0.00543 0.00523 -3.14065 -3.13959 0.00589 0.00162 -3.13610 1.00079 3.09091 -1.13181 3.09693 -1.09613 0.96433 -1.12571 0.96442 3.02488 -1.00980 1.12941 -3.09931 1.13195 -3.01202 -0.95756 -3.09402 -0.95481 1.09965 -1.72092 1.41922 0.34586 -2.79719 2.39803 -0.74501 -0.95157 1.15038 -3.06740 1.14718 -3.03406 -0.96865 -3.09046 -0.98851 1.07690 0.95320 3.06849 -1.14988 -1.14526 0.97002 3.03484 3.09152 -1.07638 0.98844 0.93413 3.03261 -1.15202 -1.17591 0.92257 3.02112 3.06625 -1.11845 0.98010 -0.93655 1.14768 -3.03328 -3.06782 -0.98360 1.11863 1.17435 -3.02461 -0.92238 -0.62203 2.56525 1.45262 -1.64329 -2.81509 0.37218 -3.09070 0.06258 0.00591 -3.12400 3.08602 -0.05727 -0.01073 3.12917 0.00255 -3.14008 3.13209 -0.01053 0.00709 -3.14090 -3.13280 0.00239 -0.00627 3.14037 3.13636 -0.00018 0.00149 3.13804 -3.13369 0.00286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.008867 0.001962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.484089e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 21 21 22 22 23 23 25 25 26 26 27 8 9 12 10 11 18 16 17 20 19 20 19 24 20 24 24 55 56 10 28 29 11 30 31 32 33 34 35 19 38 39 14 15 36 37 16 40 41 17 42 43 44 45 46 47 21 48 49 22 23 25 50 26 51 27 52 27 53 54 1.4841 1.4823 1.4866 1.486 1.4827 1.4799 1.478 1.4787 1.3744 1.3611 1.3864 1.3686 1.3825 1.3778 1.3648 1.3723 1.0164 1.0166 1.5352 1.1029 1.1207 1.5379 1.1206 1.1059 1.1049 1.1193 1.1196 1.1069 1.5185 1.1028 1.1168 1.5474 1.5476 1.1103 1.1063 1.5472 1.1075 1.107 1.5462 1.1069 1.1075 1.1002 1.1113 1.1112 1.1001 1.5269 1.1097 1.121 1.4178 1.4166 1.4124 1.0958 1.4141 1.0977 1.4154 1.0964 1.4139 1.0962 1.0961 -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 = 0.0001|-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 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 8 8 9 10 10 11 16 16 17 19 19 20 24 24 55 1 1 1 10 10 28 1 1 1 11 11 30 2 2 2 8 8 32 2 2 2 9 9 34 1 1 1 19 19 38 14 14 14 15 15 36 13 13 13 16 16 40 13 13 13 17 17 42 3 3 3 14 14 44 3 3 3 15 15 46 2 2 2 21 21 48 4 4 5 3 3 4 18 18 22 21 21 25 21 21 26 5 5 6 22 22 27 23 23 27 25 25 26 1 1 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 27 27 27 9 12 12 11 18 18 17 20 20 20 24 24 55 56 56 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 19 38 39 38 39 39 15 36 37 36 37 37 16 40 41 40 41 41 17 42 43 42 43 43 14 44 45 44 45 45 15 46 47 46 47 47 21 48 49 48 49 49 5 12 12 4 6 6 22 23 23 25 50 50 26 51 51 6 7 7 27 52 52 27 53 53 26 54 54 110.5227 113.2063 112.8149 110.5049 112.7814 112.4018 115.7201 122.1621 122.1135 115.5173 114.1917 114.78 119.4514 118.7736 121.7751 110.2397 108.7195 110.8807 110.3343 108.885 107.7501 110.0309 111.8251 108.8256 108.6291 109.2623 108.2201 110.5367 108.6598 110.9929 109.6195 108.9127 108.0759 110.5001 111.6176 108.7711 108.3435 109.3806 108.1777 111.4011 108.3567 111.9825 107.2637 108.9008 108.7917 110.5863 109.2206 110.397 109.2467 110.4528 106.85 111.0218 109.7031 110.6445 108.9147 109.0497 107.4195 111.0189 110.6087 109.7206 109.0443 108.9608 107.4007 110.5344 107.8327 108.5642 111.9525 109.4501 108.4181 110.4943 108.5034 107.7035 109.4368 112.0913 108.5184 113.4277 106.9698 112.0902 108.7297 109.0262 106.2827 125.4719 117.0562 117.4719 117.7393 118.1269 124.1336 120.7061 120.3963 118.8462 120.5488 118.2067 121.241 120.7533 119.4791 119.7675 125.9003 116.4993 117.5993 120.2855 119.8202 119.8942 120.0645 119.8898 120.0447 119.4988 120.2809 120.2196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 18 18 18 10 10 10 18 18 18 10 10 10 11 11 11 17 17 17 20 20 20 16 16 16 20 20 20 16 16 17 17 20 20 19 19 24 24 19 19 24 24 20 20 55 55 56 56 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 1 1 38 38 39 39 15 15 15 36 36 36 37 37 37 14 14 14 36 36 36 37 37 37 13 13 13 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 2 2 48 48 49 49 18 18 23 23 18 18 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 19 19 20 20 19 19 24 24 20 20 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 10 28 29 10 28 29 11 30 31 11 30 31 19 38 39 19 38 39 8 32 33 8 32 33 9 34 35 9 34 35 21 48 49 21 48 49 14 44 45 14 44 45 15 46 47 15 46 47 4 6 4 6 5 12 3 6 4 12 6 7 3 4 5 7 5 6 5 6 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 4 5 4 5 4 5 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 3 44 45 3 44 45 3 44 45 3 46 47 3 46 47 3 46 47 22 23 22 23 22 23 25 50 25 50 26 51 26 51 27 52 27 52 27 53 27 53 26 54 26 54 25 54 25 -58.0771 -179.1411 62.5785 174.2633 53.1993 -65.0812 58.2125 -62.6025 177.9004 -173.9133 65.2717 -54.2254 -79.4516 162.7811 42.7842 154.095 36.3277 -83.6692 -57.1629 -177.4916 63.7998 176.0839 55.7552 -62.9535 57.3997 -63.236 177.4825 -175.6363 63.728 -55.5536 -70.3337 169.7912 53.6737 163.9299 44.0548 -72.0627 -55.2728 -177.946 64.7862 123.9812 1.308 -115.9599 55.3472 -64.6333 178.0829 -123.9072 116.1123 -1.1715 -178.8216 1.0704 0.3849 -179.7231 -0.7714 179.1768 -179.5758 0.5392 0.7628 -179.1853 -0.5399 179.8532 179.771 -0.3445 0.3519 -180.0451 -179.954 0.4053 0.0148 -179.6259 57.3494 177.1021 -64.842 177.4443 -62.803 55.2529 -64.4956 55.2571 173.313 -57.8546 64.7161 -177.5708 64.8625 -172.5667 -54.8536 -177.2767 -54.7059 63.0071 -98.6052 81.3473 19.82 -160.2276 137.3979 -42.6496 -54.5316 65.8989 -175.7596 65.7239 -173.8456 -55.5041 -177.0727 -56.6422 61.6993 54.6256 175.8204 -65.8722 -65.6143 55.5805 173.8879 177.1341 -61.671 56.6363 53.519 173.7545 -66.007 -67.3774 52.8581 173.0967 175.6793 -64.0852 56.1533 -53.6604 65.7575 -173.7973 -175.7703 -56.3523 64.0929 67.2861 -173.296 -52.8507 -35.6095 147.0282 83.2586 -94.1038 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-0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.26089999999976 AuxInfo=1/0/N:27,13,25,26,14,15,22,23,16,17,10,11,8,9,18,12,21,19,24,20,7,5,4,6,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2/rA:56NNNN2N2N2NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1;;s13;s13;s3s14;s3s15;s2;s4s5s12;s3s4s6;s18;s21;s21;s5s6s7;s22;s23;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4784999 0.0614641 0.0580955 -13.98276 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-0.01789 -0.00245 -0.00728 0.00234 -0.00413 -0.00814 0.00696 -0.00399 0.01084 0.01952 0.00066 0.00240 -0.02485 -0.00516 -0.01175 0.00829 0.01502 0.00194 -0.00051 0.00003 -0.00132 0.00957 0.02530 -0.02787 0.00200 0.00049 0.01031 -0.01383 -0.07175 -0.00179 -0.00161 -0.84517 -0.50847 -0.06855 0.24148 -0.10441 0.17020 -0.14168 -0.03222 0.02504 0.22111 -0.87197 -0.32312 -0.33845 -0.21681 -0.95679 -0.78084 -0.02662 -0.18191 0.17626 -0.06418 -0.02309 -0.16059 0.11994 -0.18281 0.22305 -0.04375 0.23226 0.23120 0.05276 -0.20987 -0.08509 -0.37318 -0.24726 0.03367 -0.07785 0.07821 0.19420 0.10891 -0.05601 0.21154 -0.34076 -0.19181 -0.10886 0.04145 -0.14814 -0.29069 0.25099 0.10867 -0.04989 0.18621 0.01781 0.16502 0.10327 -0.45228 0.38719 0.09537 0.06719 0.42561 -0.21969 0.03621 0.22883 -0.24267 0.60078 0.05063 -0.05542 0.01007 0.07574 0.15677 0.04934 0.07861 -0.00003 0.03994 0.22713 0.29642 0.15326 -0.22592 0.18855 0.11837 -0.27644 0.14747 -0.04667 0.05074 -0.19149 -0.04565 0.13228 -0.00737 -0.11156 0.03985 0.04272 0.25998 -0.05428 -0.25298 -0.04453 0.01750 0.10404 -0.00428 -0.02475 0.06831 0.14723 -0.03236 -0.22164 0.17092 -0.06116 -0.02440 -0.00070 -0.14626 -0.05489 0.15029 0.03692 0.10866 0.23575 -0.18261 -0.21871 0.05666 0.22207 0.26189 0.04184 -0.16506 0.00713 -0.25516 -0.06063 -0.31342 -0.02973 -0.01136 0.34916 0.43949 -0.28466 0.27076 -1.01680 0.92525 -0.35726 -0.83878 0.03381 0.21379 0.34948 0.39153 0.54178 0.13676 0.07461 -0.28963 0.20880 0.15642 -0.39363 0.18338 0.71019 -0.35755 1.00772 1.01616 -0.60317 0.26374 -0.50576 -0.75002 0.14850 -0.13781 -0.32525 -0.06887 0.01256 0.04775 0.02744 -0.00833 -0.14526 0.05593 -0.14674 -0.03103 -0.06497 -0.00464 0.05695 0.09524 0.16374 -0.19621 0.26944 -0.12168 0.22460 0.20390 -0.09359 0.01267 0.08885 0.03364 -0.02370 -0.15435 -0.00390 -0.09431 -0.00909 0.12768 0.55778 0.12253 -0.26370 0.30917 -0.29446 0.07464 -0.22542 -0.42235 0.00331 0.01558 -0.13962 -0.32167 0.01151 0.05065 -0.00495 0.02331 -0.01789 -0.03939 -0.00978 -0.00635 0.00302 0.00213 0.00076 -0.00753 -0.01105 0.00079 -0.00120 0.00330 -0.00707 -0.00595 0.00390 -0.00167 -0.00127 -0.00078 -0.01226 -0.00472 -0.00309 -0.00440 -0.00929 -0.01664 0.01484 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 -2.3705 1.0310 -0.5762 2.6484 -146.6213 -156.1971 -142.8956 -5.3390 -3.2469 1.1474 1.9500 -7.6258 5.6757 -5.3390 -3.2469 1.1474 -202.0723 -75.4042 -48.1544 -4.1974 28.1026 -22.7145 -34.3182 -23.8183 6.8970 -4.0214 -20398.8241 -1497.3296 -1958.7040 1187.6641 276.6666 1444.8735 -236.5701 970.0841 -209.5376 -3447.6367 -3581.3916 -640.1352 -27.1064 209.7612 510.7883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.26089999999976 AuxInfo=1/0/N:27,13,25,26,14,15,22,23,16,17,10,11,8,9,18,12,21,19,24,20,7,5,4,6,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2/rA:56NNNN2N2N2NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1;;s13;s13;s3s14;s3s15;s2;s4s5s12;s3s4s6;s18;s21;s21;s5s6s7;s22;s23;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4612283 0.0598027 0.0567114 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= 298 299 299 299 299 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 18167 LenP2D= 54637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.03D-03 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= 297 298 299 300 300 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1160.78225582505 -1160.89727361726 -0.115017792217 -1161.20491894034 -0.307645323073 -1161.21018424304 -0.005265302701 -1161.22321061071 -0.013026367673 -1161.22535544311 -0.002144832396 -1161.22548058686 -0.000125143747 -1161.22549640333 -0.000015816478 -1161.22567598804 -0.000179584708 -1161.22568149173 -0.000005503691 -1161.22567868566 0.000002806072 -1161.22568229764 -0.000003611977 -1161.22568239831 -0.000000100670 -1161.22568240004 -0.000000001729 -1161.22568240037 -0.000000000332 -1161.22568240032 0.000000000046 -1161.22568240 16 1.155492508111e+03 -7.421510266681e+03 2.745023157929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 402653184 MDV= 402432387 LenX= 402432387 LenY= 402324362 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. -9.32629829e-01 4.05625682e-01 -2.26688331e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005098823 -0.017011393 0.007872365 -0.001865566 0.017661553 0.001643447 -0.005511978 -0.018641039 -0.000262676 -0.005550632 0.007443892 0.001279242 -0.001031882 0.001391469 -0.009100310 0.003326440 -0.004190459 0.001044137 0.004608284 0.006126706 0.010096461 -0.004604943 0.013785227 -0.007741730 -0.002521362 0.012768628 -0.002305470 0.004183564 -0.012392250 0.000438184 0.003118562 -0.012617326 0.002044707 -0.006062547 0.005203345 0.001452569 -0.007943195 -0.002282325 0.003286950 -0.003508942 -0.002897954 -0.003471624 -0.000073303 -0.004116855 0.003996810 0.006441985 0.009395480 -0.010863769 0.013840700 0.006384205 0.004915497 -0.002669839 -0.009592711 0.009022450 -0.015546377 -0.002342705 -0.001547657 0.016490814 -0.000318083 -0.008446408 -0.005092217 0.009830057 0.004740834 -0.003545765 -0.005118951 0.006252555 0.000100868 0.002732248 -0.000441913 -0.004997654 0.001926960 0.013335350 0.001347044 -0.009350959 0.000847503 0.005667441 0.005797645 -0.007603675 0.006788812 -0.004059196 -0.006565483 0.002113388 -0.000036657 0.005766757 0.000976658 -0.002742201 0.004043337 0.001684065 -0.003429488 -0.001278739 0.001154222 -0.000865778 -0.002881489 -0.002172614 0.001170898 0.003318044 -0.001140827 0.003571389 0.002267387 -0.001252616 0.001902807 -0.003035484 -0.000023104 -0.000359632 -0.001933076 0.000841474 0.002318281 -0.000008259 -0.000721655 -0.000238621 0.000256420 0.002764960 0.003855146 -0.008250337 0.003539563 0.000784441 -0.001696269 0.001979269 0.000445839 0.000402521 -0.000350786 0.001904498 -0.000874465 0.000623857 0.001518814 0.001280497 0.001105507 0.000779704 -0.001581102 0.002904975 -0.001926408 0.009719960 -0.001148075 -0.002896655 0.001310429 -0.002195947 -0.002411651 -0.000855212 -0.005901206 0.001262795 -0.008983149 -0.004732109 -0.000448949 -0.001831440 -0.001730651 0.002093617 -0.002425382 -0.002275209 -0.000342335 0.001972743 -0.002043900 0.005960300 0.000377175 0.001132804 -0.005201407 0.000278974 0.002624184 0.002743938 -0.003958212 0.003857135 -0.002422482 -0.003827840 -0.008856133 0.004982548 -0.002023970 0.006755635 -0.007487961 0.000531838 0.018641039 0.005661649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1161.23692553963 -1161.23761648719 -0.000690947557 -1161.23760978718 0.000006700009 -1161.23761990558 -0.000010118395 -1161.23774323460 -0.000123329028 -1161.23774749586 -0.000004261257 -1161.23774491345 0.000002582407 -1161.23774825558 -0.000003342124 -1161.23774834660 -0.000000091023 -1161.23774834841 -0.000000001812 -1161.23774834859 -0.000000000175 -1161.23774834864 -0.000000000051 -1161.23774835 12 1.155480708522e+03 -7.393449951650e+03 2.730916383684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 402653184 MDV= 402432387 LenX= 402432387 LenY= 402324362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 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 -14.025495 -14.015502 -13.986557 -13.982596 -13.981635 -13.980698 -13.978554 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31.567659 31.585263 22.045998 22.045767 22.045379 22.045389 22.044959 22.049068 22.049357 15.957490 15.957112 15.955488 15.957904 15.957938 15.957253 15.956208 15.957610 15.957526 15.955304 15.957346 15.955999 15.957027 15.956065 15.956161 15.958120 15.958452 15.955010 15.957878 15.954510 1.798698 1.876091 1.747617 1.829955 1.818259 2.014566 2.099906 1.506399 1.493392 1.506682 1.485407 1.464623 1.600879 1.624502 1.675442 1.663186 1.612200 1.461247 1.538306 1.632337 1.533081 1.450047 1.414455 1.463537 1.509853 1.326690 1.283232 1.200590 1.340975 1.512229 1.187313 1.182957 1.157340 1.214277 1.206645 1.264208 1.181120 1.210217 1.252939 1.220842 1.242531 1.267718 1.325828 1.281276 1.286579 1.310634 1.188550 1.230902 1.229923 1.272512 1.309083 1.226505 1.139046 1.375512 1.429651 1.249005 1.319658 1.335529 1.366297 1.343417 1.328723 1.463973 1.518072 1.568516 1.128481 1.196187 1.763783 1.920203 1.930117 1.814969 1.671454 1.681158 1.880471 1.356548 1.409467 1.979903 1.410008 2.066012 1.374817 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80.072518 80.070846 80.069794 1.155480708522D+03 PT10549.300S 2017-11-20T12:22:18.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.15953 0.83073 0.84071 0.77742 0.89087 1.17216 0.90747 0.08936 0.36849 0.05955 1.15956 0.83070 0.84174 0.78530 0.90029 1.15569 0.90905 0.09266 0.37036 0.05360 1.15927 0.83098 0.82546 0.74066 1.02297 1.07623 0.95117 0.19812 0.23807 0.05852 1.15970 0.83035 0.88111 0.73695 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0.17978 1.17432 0.81422 0.73088 0.64756 0.94096 0.93254 0.75697 0.14026 0.18138 0.09437 1.17432 0.81410 0.72945 0.68604 0.82370 0.88855 0.93007 0.07173 0.19390 0.18858 1.17453 0.81398 0.78887 0.32515 0.83636 0.79581 0.87646 0.06680 0.15171 0.06969 1.17444 0.81428 0.78112 0.26991 0.84129 0.81181 0.86821 0.10576 0.09703 0.12520 1.17438 0.81392 0.75793 0.38194 0.83045 0.91846 0.84683 0.05968 -0.23306 -0.01280 1.17436 0.81400 0.75230 0.54062 0.83926 0.92241 0.86772 0.15114 0.10616 0.20526 1.17436 0.81403 0.75232 0.53630 0.84034 0.93392 0.85592 0.18116 0.23300 0.14491 1.17448 0.81429 0.78483 0.23769 0.83805 0.81285 0.85947 0.23684 0.21130 0.03049 1.17439 0.81411 0.75510 0.51263 0.83190 0.93776 0.85234 0.12048 0.16093 0.07430 1.17439 0.81412 0.75561 0.50573 0.83631 0.92236 0.86270 0.16556 0.00561 0.18304 1.17439 0.81414 0.75494 0.52082 0.84294 0.91701 0.86211 0.19791 0.01334 0.15367 0.50775 0.24860 0.51250 0.29845 0.51275 0.29772 0.51397 0.27935 0.51186 0.26653 0.51223 0.28773 0.51174 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.15941 0.83088 0.83193 0.74846 0.90146 1.20092 0.90388 0.08044 0.38734 0.04243 1.15941 0.83087 0.83131 0.75530 0.91528 1.18731 0.90613 0.08439 0.38866 0.03698 1.15914 0.83113 0.81753 0.70062 1.03517 1.08649 0.96719 0.20620 0.24014 0.07576 1.15970 0.83034 0.88219 0.73420 0.91014 0.92311 1.11620 0.06426 0.17285 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0.93657 0.94141 0.76324 0.11272 0.20145 0.07990 1.17431 0.81412 0.72977 0.67640 0.82538 0.88782 0.93076 0.06741 0.19308 0.17803 1.17451 0.81398 0.78793 0.32638 0.84825 0.78896 0.87757 0.06580 0.15587 0.06798 1.17439 0.81428 0.78073 0.23465 0.84477 0.82175 0.87564 0.10537 0.09883 0.11981 1.17442 0.81396 0.75741 0.40041 0.84111 0.91745 0.81695 0.01795 -0.24594 0.05747 1.17439 0.81401 0.75150 0.56003 0.86093 0.92205 0.82953 0.15553 0.12427 0.18997 1.17439 0.81406 0.75074 0.55566 0.85291 0.93247 0.82718 0.15146 0.22017 0.16680 1.17444 0.81426 0.78568 0.21918 0.84774 0.81657 0.86417 0.23654 0.20356 0.02768 1.17442 0.81414 0.75474 0.52437 0.84551 0.93603 0.82108 0.08044 0.14769 0.13130 1.17442 0.81415 0.75518 0.51890 0.85375 0.92139 0.82722 0.16123 0.01276 0.18367 1.17442 0.81417 0.75473 0.53269 0.85778 0.91243 0.83209 0.17630 -0.00217 0.19500 0.51198 0.23943 0.50952 0.31230 0.50986 0.30968 0.51600 0.27845 0.51470 0.26422 0.50994 0.29750 0.50980 0.30502 0.51562 0.28399 0.51285 0.29724 0.51504 0.26523 0.51270 0.26761 0.50933 0.29571 0.51225 0.27902 0.51332 0.28700 0.51330 0.28612 0.51220 0.27873 0.50873 0.22256 0.51299 0.28412 0.51314 0.28500 0.50748 0.21630 0.51231 0.26892 0.51135 0.29658 0.51178 0.21995 0.51646 0.25290 0.51652 0.26085 0.51656 0.26107 0.51626 0.25872 0.48915 0.18365 0.48802 0.17937 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 N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.087142 -0.095629 -0.119350 -0.112545 -0.121087 -0.136690 -0.587302 -0.371843 -0.371838 -0.373910 -0.362821 -0.431132 -0.402317 -0.376916 -0.376532 -0.395041 -0.398104 -0.477099 0.092777 0.129786 0.448813 -0.382210 -0.445849 0.010189 -0.229712 -0.222666 -0.247439 0.248590 0.178182 0.180461 0.205553 0.221075 0.192565 0.185179 0.200387 0.189916 0.219732 0.219683 0.194958 0.208735 0.199677 0.200580 0.209073 0.268707 0.202896 0.201854 0.276218 0.218769 0.192070 0.268274 0.230648 0.222636 0.222372 0.225017 0.327193 0.332612 0.00000 -1.11904957e+00 4.84917056e-01 -2.32559979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8443 1.2325 -0.5911 3.1558 -146.5622 -154.5136 -145.1352 -4.4564 -0.9811 3.9067 2.1748 -5.7766 3.6018 -4.4564 -0.9811 3.9067 -191.4883 -52.9646 -36.9529 -9.3585 46.9338 -33.3657 -43.9577 -32.4970 1.2144 -6.0793 -20847.7177 -1539.4605 -1992.2788 1236.4321 286.3612 1348.6162 -274.0986 1065.3206 -207.0227 -3565.7388 -3700.2339 -633.9764 -6.6956 227.5125 491.9417 0 -1161.2377483 6.376E-9 3.309E-5 1.6169161,-4.2947694,2.6778533,-3.3131896,-0.7294352,2.9045642 C01 [X(C20H29N7)] -1.1190496 0.4849171 -0.23256 @ 0.000007189 -0.000007247 0.000047954 0.000035127 0.000076451 0.000002867 -0.000001592 0.000042691 0.000010082 0.000000557 0.000023601 -0.000022524 0.000061798 0.000070154 -0.000019979 0.000064361 0.000051042 -0.000034431 0.000066115 0.000078674 -0.000003863 -0.000000462 0.000014544 -0.000050301 -0.000013235 0.000006803 0.000037726 0.000001155 -0.000051435 -0.000009893 0.000019905 -0.000039242 -0.000013649 0.000030563 0.000029251 -0.000021465 -0.000025190 -0.000011988 0.000002814 0.000014908 0.000016072 -0.000000616 0.000024582 0.000006165 0.000004011 -0.000000915 0.000010769 -0.000025116 -0.000014674 -0.000014593 0.000025438 -0.000038043 -0.000040173 0.000035885 -0.000012215 -0.000047365 0.000061294 0.000012521 -0.000034437 0.000046813 0.000032714 0.000018643 -0.000005520 0.000004243 -0.000006802 -0.000015188 -0.000013706 -0.000013878 -0.000004684 -0.000226276 -0.000230717 0.000005608 -0.000008940 0.000001704 0.000001081 -0.000007262 -0.000004577 -0.000001772 -0.000011986 0.000003304 0.000004741 0.000020544 -0.000003590 0.000016385 0.000009048 -0.000002501 0.000012715 0.000009331 0.000001665 -0.000012310 -0.000002612 0.000008196 -0.000023586 -0.000011206 -0.000006514 0.000009208 -0.000009240 0.000017221 0.000004182 -0.000004439 0.000020399 -0.000008278 -0.000010555 0.000007195 -0.000006845 0.000005238 -0.000009980 -0.000006124 -0.000003124 0.000005115 0.000005667 0.000010702 0.000019281 -0.000002453 0.000006307 -0.000012754 -0.000001484 -0.000010491 -0.000009827 0.000008243 0.000005944 -0.000007774 -0.000002447 0.000006876 -0.000001450 -0.000000588 -0.000004327 0.000003076 0.000004931 -0.000002482 0.000008557 0.000011669 -0.000008133 -0.000003844 -0.000011486 0.000007566 0.000020646 -0.000004055 -0.000013050 0.000001952 0.000005274 0.000002060 -0.000003125 -0.000022053 0.000000400 0.000013101 -0.000024170 -0.000005842 0.000002790 0.000005053 -0.000001681 0.000006553 -0.000008260 0.000002411 -0.000002540 0.000001252 -0.000003306 -0.000001294 -0.000006956 -0.000000173 -0.000003264 -0.000002860 0.000010435 -0.000012254 0.000000801 -0.000007444 -0.000002453 0.000001261 338.26089999999976 AuxInfo=1/0/N:27,13,25,26,14,15,22,23,16,17,10,11,8,9,18,12,21,19,24,20,7,5,4,6,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2/rA:56NNNN2N2N2NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1;;s13;s13;s3s14;s3s15;s2;s4s5s12;s3s4s6;s18;s21;s21;s5s6s7;s22;s23;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000210900 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H29N7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 338.26089999999976 0 1 AuxInfo=1/0/N:27,13,25,26,14,15,22,23,16,17,10,11,8,9,18,12,21,19,24,20,7,5,4,6,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2/rA:56NNNN2N2N2NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1;;s13;s13;s3s14;s3s15;s2;s4s5s12;s3s4s6;s18;s21;s21;s5s6s7;s22;s23;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15253.inp" -scrdir="/scratch/" chk=000210900-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210900 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 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000367 0.000091 0.090462 0.023127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.268017e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2345.8151235918 328 764 328 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C20H29N7 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 0 338.26089999999976 AuxInfo=1/0/N:27,13,25,26,14,15,22,23,16,17,10,11,8,9,18,12,21,19,24,20,7,5,4,6,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2/rA:56NNNN2N2N2NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1;;s13;s13;s3s14;s3s15;s2;s4s5s12;s3s4s6;s18;s21;s21;s5s6s7;s22;s23;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4612283 0.0598027 0.0567114 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= 24310 NPrTT= 122919 LenC2= 18167 LenP2D= 54637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.03D-03 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= 297 299 300 300 302 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1160.80515718410 -1160.91837283680 -0.113215652697 -1161.21778700780 -0.299414171000 -1161.22342300310 -0.005635995304 -1161.23542998135 -0.012006978249 -1161.23770013238 -0.002270151032 -1161.23783049680 -0.000130364416 -1161.23784971776 -0.000019220966 -1161.23771222141 0.000137496354 -1161.23771789016 -0.000005668748 -1161.23771600271 0.000001887445 -1161.23771844312 -0.000002440406 -1161.23771851165 -0.000000068533 -1161.23771851312 -0.000000001466 -1161.23771851349 -0.000000000370 -1161.23771851352 -0.000000000035 -1161.23771851 16 1.155480859203e+03 -7.393450367898e+03 2.730916666590e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345898 IEndB= 345898 NGot= 402653184 MDV= 402431839 LenX= 402431839 LenY= 402323814 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652292 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= 610000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 170 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 4.24D+02 9.22D+00. AX will form 170 AO Fock derivatives at one time. 169 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.21D+02 2.14D+00. 169 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 3.22D-01 5.25D-02. 168 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.21D-04 8.47D-04. 99 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.89D-08 1.54D-05. 8 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.62D-12 7.20D-08. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.25D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 786 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.139 41.826 252.083 -16.090 -4.403 211.811 486.828 96.499 468.215 -46.722 -19.512 409.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11148.700S 2017-11-20T13:09:54.000+01:00 -14.02547 -14.01550 -13.98654 -13.98259 -13.98163 -13.98073 -13.97857 -10.00228 -9.99653 -9.96444 -9.92396 -9.92191 -9.91654 -9.91123 -9.90906 -9.90843 -9.90404 -9.90187 -9.89844 -9.89763 -9.89719 -9.89682 -9.89649 -9.89607 -9.89591 -9.89529 -9.89021 -0.93631 -0.87977 -0.85132 -0.84314 -0.81402 -0.79966 -0.77833 -0.76492 -0.72206 -0.69114 -0.68761 -0.67681 -0.66383 -0.66062 -0.62881 -0.61505 -0.58454 -0.56859 -0.56435 -0.56148 -0.54136 -0.53499 -0.51587 -0.51216 -0.50062 -0.47985 -0.47608 -0.45276 -0.44968 -0.44110 -0.43708 -0.40916 -0.40871 -0.40752 -0.40366 -0.40212 -0.39930 -0.39406 -0.39338 -0.38522 -0.37507 -0.37031 -0.36738 -0.36418 -0.35983 -0.35211 -0.34902 -0.34037 -0.33897 -0.32442 -0.31918 -0.31388 -0.30851 -0.30736 -0.30229 -0.29403 -0.29264 -0.29095 -0.28834 -0.28307 -0.28199 -0.27971 -0.27655 -0.26881 -0.21649 -0.20971 -0.20852 -0.20076 -0.19707 -0.18622 -0.15844 -0.15248 -0.04928 -0.02928 -0.02835 -0.02712 0.07024 0.07797 0.08713 0.09285 0.09519 0.09969 0.10135 0.10317 0.10391 0.10801 0.11199 0.11295 0.11635 0.12120 0.12316 0.12625 0.13625 0.13841 0.14196 0.14666 0.14821 0.14992 0.15528 0.15877 0.16227 0.16426 0.16863 0.17228 0.17326 0.17798 0.17949 0.18274 0.18551 0.18786 0.18913 0.19340 0.19679 0.19832 0.20348 0.20848 0.21287 0.21520 0.21855 0.22235 0.22473 0.22777 0.22932 0.23172 0.23982 0.24220 0.25222 0.25592 0.25853 0.27012 0.27841 0.28083 0.28285 0.28665 0.29076 0.29339 0.29560 0.30085 0.30362 0.30971 0.32014 0.32478 0.32655 0.33056 0.33348 0.33794 0.34162 0.34711 0.35214 0.35578 0.35892 0.36538 0.36851 0.37248 0.37463 0.38044 0.38486 0.39028 0.39324 0.39888 0.40253 0.40605 0.41070 0.41461 0.41688 0.41881 0.42211 0.42358 0.42978 0.43644 0.44327 0.45202 0.45467 0.45521 0.46359 0.46810 0.47351 0.47938 0.49142 0.49800 0.51299 0.51588 0.51952 0.53104 0.53373 0.53564 0.54282 0.54848 0.55853 0.56497 0.58555 0.60847 0.62290 0.62453 0.63831 0.64381 0.64476 0.66019 0.67258 0.68021 0.69276 0.71017 0.72169 0.72865 0.74120 0.74651 0.76351 0.77189 0.78399 0.79165 0.81052 0.82190 0.83818 0.84437 0.86142 0.86471 0.86940 0.88901 0.90038 0.91274 0.91543 0.92748 0.92838 0.93411 0.93840 0.95218 0.95575 0.96527 0.97766 0.98436 0.99393 1.01073 1.01727 1.02990 1.03760 1.04718 1.05156 1.05674 1.06715 1.07805 1.08589 1.10222 1.10918 1.11598 1.13828 1.14572 1.14850 1.15618 1.16511 1.17669 1.17887 1.18926 1.19701 1.21615 1.21898 1.24186 1.24910 1.26367 1.27022 1.29151 1.32228 1.34187 1.34913 1.37761 1.39670 1.41764 1.44846 1.45294 1.49950 1.51224 1.52863 1.53569 1.56560 1.63047 22.33638 22.43531 22.46527 22.47785 22.49857 22.53489 22.55316 22.56656 22.57913 22.59555 22.60804 22.61641 22.64159 22.66142 22.66587 22.66965 22.68186 22.68717 22.70771 22.78710 31.45683 31.49983 31.52983 31.55128 31.55766 31.56767 31.58527 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 N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.087185 -0.095740 -0.119368 -0.112588 -0.121009 -0.136937 -0.587194 -0.371898 -0.371815 -0.373866 -0.362925 -0.431258 -0.402421 -0.376877 -0.376472 -0.395053 -0.398107 -0.476927 0.093136 0.130168 0.448778 -0.382168 -0.445948 0.009850 -0.229654 -0.222678 -0.247511 0.248684 0.178198 0.180489 0.205545 0.221059 0.192530 0.185211 0.200427 0.189911 0.219756 0.219696 0.195005 0.208682 0.199682 0.200574 0.209027 0.268695 0.202850 0.201813 0.276213 0.218735 0.192071 0.268346 0.230660 0.222605 0.222377 0.225049 0.327185 0.332592 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N N N N N C C C C C C C C C C C C C C C C C C C C -0.087185 -0.095740 -0.119368 -0.112588 -0.121009 -0.136937 0.072583 0.054984 0.014219 0.039722 0.022713 -0.016557 0.007247 0.031488 0.033128 0.076491 0.079919 -0.066121 0.093136 0.130168 0.448778 -0.113822 -0.215288 0.009850 -0.007048 -0.000300 -0.022462 0.00000 -1.15213402e+00 2.31827892e-01 4.01169417e-01 3.45138525e+02 4.18260392e+01 2.52082981e+02 -1.60898830e+01 -4.40325162e+00 2.11810899e+02 -8.9776 -2.5885 -1.7064 -0.0579 -0.0007 0.0004 9.4621 16.7342 20.6482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.1311 16.6923 19.5156 34.4197 38.8128 42.3079 54.1491 73.3547 113.2835 125.4855 153.7232 174.7742 195.3833 196.3450 203.6135 223.0879 238.4537 260.1222 266.1297 277.5569 310.9139 328.8546 334.8563 353.7416 381.0499 389.9852 403.7492 405.8985 436.6222 447.0658 468.2430 476.8663 488.5057 491.7681 534.1945 547.9063 569.4694 575.5725 596.1874 607.4875 616.9604 635.6012 705.1506 705.8368 714.0557 739.0745 768.1275 791.0402 801.8701 803.6206 809.3669 820.5035 848.4863 848.7443 851.9809 860.8362 898.1047 901.3732 909.0065 921.6068 948.7658 949.3774 977.9138 983.0909 989.5322 993.5424 1003.8473 1005.0649 1009.2626 1016.7601 1025.4978 1036.8910 1048.0736 1064.1057 1076.1905 1086.4199 1097.6425 1102.9925 1126.6631 1127.6663 1135.2983 1140.3542 1151.9371 1155.0755 1166.2721 1168.7550 1178.6405 1197.7306 1207.3040 1213.9587 1233.4598 1245.6457 1251.8910 1257.7627 1272.6382 1280.3775 1284.3362 1294.0572 1306.4421 1311.1327 1325.9005 1328.0734 1334.1745 1336.5120 1341.0063 1344.0021 1349.4639 1359.8678 1363.3188 1374.7099 1377.7734 1392.4188 1398.2821 1431.0522 1439.6465 1447.6221 1450.4791 1453.6245 1459.2108 1460.9987 1461.1045 1463.9231 1468.4883 1468.8651 1469.9422 1473.9774 1476.4372 1482.0148 1523.1881 1546.4073 1593.7969 1612.5067 1614.5105 2839.9113 2845.5079 2854.1312 2864.2756 2875.3843 2890.6199 2949.7950 2953.8754 2967.2212 2980.2478 2985.0056 2986.5940 3019.6007 3030.9636 3035.3647 3042.5337 3045.8445 3054.5519 3064.0231 3069.2816 3097.9161 3099.0080 3110.1908 3120.7242 3134.3152 3146.7040 3159.9202 3555.3274 3716.3319 4.7395 4.2889 4.0467 3.7025 4.0122 4.8744 3.6140 3.4197 4.5259 3.4138 6.9476 4.2907 4.2643 5.3052 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