Gaussian 09 GINC-KIMIK2063 CBGUSER 000261332 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.3244999999998 0 1 AuxInfo=1/0/N:23,26,25,18,21,19,24,22,16,13,20,4,5,6,7,12,10,15,17,11,8,14,9,2,3,1/E:(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:50S1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s9;s10;s8;s8;s11;s12;s11;s14;s13;s15s18;s14;s16;s17s21;s15;s17;s20;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s12;s13;s16;s18;s19;s20;s22;s21;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19189.inp" -scrdir="/scratch/" chk=000261332.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 000261332 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 32 14 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 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 24 24 25 25 26 9 4 5 8 6 7 9 6 27 28 7 29 30 31 32 33 34 12 13 10 11 35 36 14 16 15 37 18 38 17 20 19 23 21 39 22 24 19 40 41 25 42 22 44 43 45 46 47 26 48 26 49 50 1.6736 1.5002 1.4884 1.4346 1.4882 1.4943 1.3507 1.5395 1.1148 1.116 1.5369 1.1159 1.1161 1.1167 1.1137 1.1175 1.1191 1.4087 1.414 1.502 1.5061 1.1156 1.1238 1.4397 1.3779 1.4011 1.0884 1.3941 1.0848 1.4201 1.4321 1.403 1.4951 1.4225 1.0929 1.4307 1.4327 1.3965 1.0907 1.0855 1.3716 1.0922 1.3716 1.09 1.0889 1.0995 1.0996 1.0977 1.3714 1.0895 1.4255 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 7 2 2 2 6 6 27 2 2 2 7 7 29 3 3 3 4 4 31 3 3 3 5 5 33 2 2 12 1 1 3 9 9 9 11 11 35 10 10 14 8 8 15 8 8 18 11 11 17 12 12 19 11 11 21 14 14 22 13 13 19 15 15 18 14 14 25 16 16 22 17 17 21 15 15 15 45 45 46 17 17 26 20 20 26 24 24 25 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 5 8 8 7 9 9 6 27 28 27 28 28 7 29 30 29 30 30 4 31 32 31 32 32 5 33 34 33 34 34 12 13 13 3 10 10 11 35 36 35 36 36 14 16 16 15 37 37 18 38 38 17 20 20 19 23 23 21 39 39 22 24 24 19 40 40 18 41 41 25 42 42 22 44 44 21 43 43 45 46 47 46 47 47 26 48 48 26 49 49 25 50 50 112.2302 114.9445 118.0134 115.1645 124.7102 120.1249 113.0595 111.3356 106.7336 109.3093 108.8142 107.3749 113.6291 106.6836 110.5382 110.7776 109.3418 105.544 110.9685 108.8642 111.0279 110.8402 108.9291 106.109 110.6698 108.888 109.8013 111.0813 110.0642 106.2313 121.6019 118.9361 119.2222 119.3186 118.865 121.8089 113.8864 109.842 109.1064 112.0885 107.8652 103.4762 120.4816 119.5295 119.9792 120.422 120.3937 119.1831 119.6547 121.0923 119.2294 118.7902 122.7409 118.4683 120.0554 119.41 120.534 120.818 120.5984 118.5827 119.7314 119.4214 120.847 121.1852 119.3129 119.5018 119.4591 120.4183 120.1224 121.0273 118.5135 120.454 120.432 118.5623 121.0055 120.239 118.7702 120.9898 111.2209 111.2864 112.7926 107.2233 107.0216 106.9965 120.6166 118.5127 120.8704 120.3157 120.9422 118.7413 120.1471 121.0364 118.816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 2 2 13 13 2 2 12 12 1 1 1 3 3 3 9 9 35 35 36 36 10 10 16 16 10 10 14 14 8 8 37 37 8 8 38 38 11 11 20 20 11 11 17 17 12 12 23 23 12 12 12 19 19 19 11 11 39 39 14 14 24 24 14 14 22 22 13 13 40 40 14 14 42 42 16 16 44 44 17 17 48 48 20 20 49 49 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 23 23 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 19 19 19 19 25 25 25 25 22 22 22 22 26 26 26 26 26 26 26 26 6 27 28 6 27 28 7 29 30 7 29 30 12 13 12 13 4 31 32 4 31 32 5 33 34 5 33 34 1 10 1 10 3 31 32 3 31 32 3 31 32 3 33 34 3 33 34 3 33 34 15 37 15 37 18 38 18 38 11 35 36 11 35 36 14 16 14 16 14 16 17 20 17 20 21 39 21 39 19 23 19 23 19 40 19 40 22 24 22 24 25 42 25 42 18 41 18 41 45 46 47 45 46 47 22 44 22 44 21 43 21 43 26 48 26 48 15 41 15 41 26 49 26 49 17 43 17 43 25 50 25 50 24 50 24 50 12.8649 -110.6465 132.4683 151.4287 27.9173 -88.9679 43.0942 -79.2726 166.4581 -94.0867 143.5464 29.2771 -147.846 37.8251 -11.7851 173.886 42.7828 -79.4635 164.0823 -136.9879 100.7658 -15.6884 11.1938 -111.177 132.8992 -169.0241 68.6051 -47.3188 178.5978 -0.3906 -1.1623 179.8493 -56.9307 64.159 -179.4555 67.6907 -171.2197 -54.8342 -175.3308 -54.2411 62.1444 -56.9818 64.0987 -178.5323 63.0942 -175.8253 -58.4563 179.0033 -59.9162 57.4527 -174.1243 5.4658 0.1888 179.7789 174.4104 -3.8059 -0.0555 -178.2718 119.7741 -113.5687 -0.7888 -61.233 65.4242 178.2041 131.0267 -50.1085 5.5517 -175.5835 -107.7173 71.1475 -179.9564 0.3324 1.1839 -178.5273 -179.8351 -0.1889 -0.9645 178.6817 -0.3912 179.8866 -179.9863 0.2916 0.1268 -179.7714 178.3765 -1.5217 -0.5883 179.5899 179.1354 -0.6864 -179.7403 1.0846 0.5476 -178.6275 0.4564 -179.6967 -179.8246 0.0223 -60.561 58.9226 179.188 119.7182 -120.7982 -0.5328 0.1276 179.9929 -179.5256 0.3397 -0.2324 -179.862 179.5868 -0.0428 0.3431 -179.871 -179.4766 0.3092 -0.3268 179.8258 179.5712 -0.2762 -0.05 -179.7216 179.1091 -0.5625 0.4778 -179.901 -179.3842 0.237 0.1621 179.887 -179.6186 0.1062 -0.3124 179.9567 179.3664 -0.3646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109428 LenC2= 17903 LenP2D= 54740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.82D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00042 0.00115 0.00131 0.00281 0.00437 0.00706 0.00764 0.01412 0.01509 0.01536 0.01590 0.01671 0.01718 0.01732 0.01873 0.01885 0.01945 0.01972 0.01990 0.02005 0.02056 0.02069 0.02100 0.02107 0.02110 0.02132 0.02141 0.02152 0.02182 0.02201 0.02249 0.02298 0.02448 0.02885 0.03253 0.03602 0.04178 0.04910 0.05105 0.05399 0.05448 0.05887 0.06092 0.06336 0.06821 0.07262 0.07889 0.08933 0.08989 0.09149 0.09371 0.09616 0.10393 0.10587 0.12632 0.13265 0.14294 0.14519 0.15135 0.15892 0.15986 0.15994 0.16000 0.16002 0.16003 0.16021 0.16065 0.16112 0.16120 0.16354 0.18854 0.20798 0.21658 0.21999 0.22069 0.22171 0.22314 0.22550 0.22664 0.23273 0.23795 0.24273 0.24534 0.24800 0.25011 0.25243 0.26279 0.26590 0.27785 0.28206 0.29606 0.30757 0.31247 0.31617 0.31634 0.31726 0.31788 0.31888 0.31925 0.32055 0.32132 0.32212 0.32275 0.32550 0.32959 0.33126 0.33384 0.33599 0.33806 0.34144 0.34502 0.34638 0.34748 0.34800 0.34865 0.34874 0.34920 0.34934 0.34977 0.35299 0.35717 0.37008 0.37455 0.38655 0.38720 0.39603 0.39915 0.40548 0.41177 0.42051 0.42201 0.42811 0.44118 0.45032 0.45324 0.45912 0.48048 0.48352 0.48756 0.48970 0.49823 0.50380 0.55753 RFO step: Lambda=-2.33601811D-09. 1 2 3 0.00089624 0.00000182 0.00000000 0.00000176 0.00000003 0.00000003 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 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 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 3.25593 2.78213 2.78244 2.65646 2.80755 2.80974 2.59520 2.91057 2.10249 2.09266 2.90716 2.10369 2.08846 2.09318 2.07938 2.09317 2.08861 2.70071 2.70025 2.88807 2.89802 2.09454 2.08632 2.73541 2.64746 2.67180 2.07021 2.66239 2.06785 2.74659 2.71628 2.68119 2.87355 2.69915 2.07102 2.70884 2.71094 2.66864 2.07198 2.07096 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1.95052 1.90531 1.88678 1.93084 1.93010 1.85738 2.11603 2.10667 2.06048 2.13740 2.09220 2.05359 2.00846 1.90298 1.85387 1.92758 1.91048 1.85287 2.10597 2.09611 2.08036 2.12327 2.09555 2.06393 2.09682 2.10510 2.08089 2.07729 2.14849 2.05737 2.08225 2.09824 2.10267 2.12228 2.07964 2.08119 2.08819 2.08472 2.11025 2.11570 2.07714 2.09032 2.08776 2.09387 2.10156 2.11812 2.09138 2.07352 2.09873 2.08389 2.10057 2.09920 2.07669 2.10727 1.95002 1.93699 1.94365 1.87380 1.88514 1.87074 2.11334 2.06908 2.10076 2.10258 2.09323 2.08736 2.09010 2.10193 2.09113 0.40064 -1.73864 2.46826 -2.68036 1.46355 -0.61274 0.57597 -1.58114 2.63579 -2.62687 1.49920 -0.56705 2.87385 -0.26370 -0.20374 2.94189 0.63711 -1.48625 2.74179 -2.50073 1.65909 -0.39606 0.33902 -1.80258 2.46699 -2.80613 1.33545 -0.67817 3.11145 -0.03029 -0.02622 3.11522 -1.04124 1.08204 3.12785 1.12321 -3.03669 -0.99088 -3.12897 -1.00569 1.04012 -0.97978 1.14719 -3.08264 1.19784 -2.95837 -0.90502 -3.06412 -0.93715 1.11620 3.13433 -0.03942 -0.01120 3.09824 3.13722 -0.03390 -0.00046 3.11160 1.98218 -2.12452 -0.13456 -1.15927 1.01722 3.00718 2.73184 -0.45147 0.56828 -2.61504 -1.46568 1.63419 3.12689 -0.00596 0.02664 -3.10620 -3.11703 0.01100 -0.01654 3.11148 0.01573 -3.11792 -3.09427 0.05527 0.00748 3.13995 -3.10499 0.02748 -0.01679 3.13216 3.11651 -0.01772 -3.13524 0.02651 0.01501 -3.10643 -0.00847 3.13166 3.12515 -0.01790 -0.42682 1.66393 -2.53661 2.72281 -1.46962 0.61303 -0.00423 3.13654 -3.13224 0.00852 -0.00373 -3.13761 3.13039 -0.00349 0.00799 -3.13811 -3.12614 0.01095 -0.00299 3.14008 -3.13539 0.00767 -0.00220 -3.13766 3.11944 -0.01603 0.01443 -3.13501 -3.12633 0.00741 0.00512 3.13963 -3.13188 0.00263 -0.00816 3.14046 3.12732 -0.00724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.007490 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.636520e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 24 24 25 25 26 9 4 5 8 6 7 9 6 27 28 7 29 30 31 32 33 34 12 13 10 11 35 36 14 16 15 37 18 38 17 20 19 23 21 39 22 24 19 40 41 25 42 22 44 43 45 46 47 26 48 26 49 50 1.723 1.4722 1.4724 1.4057 1.4857 1.4868 1.3733 1.5402 1.1126 1.1074 1.5384 1.1132 1.1052 1.1077 1.1004 1.1077 1.1052 1.4292 1.4289 1.5283 1.5336 1.1084 1.104 1.4475 1.401 1.4139 1.0955 1.4089 1.0943 1.4534 1.4374 1.4188 1.5206 1.4283 1.0959 1.4335 1.4346 1.4122 1.0964 1.0959 1.3975 1.0947 1.3943 1.0955 1.0964 1.1043 1.1076 1.1046 1.3955 1.0967 1.4297 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 6 6 7 2 2 2 6 6 27 2 2 2 7 7 29 3 3 3 4 4 31 3 3 3 5 5 33 2 2 12 1 1 3 9 9 9 11 11 35 10 10 14 8 8 15 8 8 18 11 11 17 12 12 19 11 11 21 14 14 22 13 13 19 15 15 18 14 14 25 16 16 22 17 17 21 15 15 15 45 45 46 17 17 26 20 20 26 24 24 25 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 5 8 8 7 9 9 6 27 28 27 28 28 7 29 30 29 30 30 4 31 32 31 32 32 5 33 34 33 34 34 12 13 13 3 10 10 11 35 36 35 36 36 14 16 16 15 37 37 18 38 38 17 20 20 19 23 23 21 39 39 22 24 24 19 40 40 18 41 41 25 42 42 22 44 44 21 43 43 45 46 47 46 47 47 26 48 48 26 49 49 25 50 50 116.5914 121.1596 122.1534 115.2418 124.5987 120.1591 110.622 112.0485 109.5303 109.5589 107.6205 107.3077 111.5698 111.953 109.2767 109.8644 106.9198 107.0257 110.9192 109.8613 109.9037 109.8678 108.9848 107.2259 111.7537 109.1654 108.1035 110.6303 110.5878 106.4222 121.241 120.704 118.0547 122.4651 119.8736 117.6613 115.0744 109.0362 106.2181 110.442 109.4621 106.162 120.664 120.0969 119.1968 121.6554 120.0678 118.2522 120.1396 120.6136 119.2255 119.0194 123.1012 117.8775 119.3057 120.2156 120.4771 121.597 119.1539 119.2446 119.6439 119.4458 120.909 121.2216 119.0104 119.766 119.6172 119.9715 120.4112 121.3597 119.8276 118.8028 120.2491 119.3992 120.3517 120.2759 118.987 120.7356 111.7233 110.9805 111.3641 107.3589 108.0129 107.189 121.0858 118.55 120.3637 120.4692 119.9326 119.5973 119.7537 120.4308 119.8142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 2 2 13 13 2 2 12 12 1 1 1 3 3 3 9 9 35 35 36 36 10 10 16 16 10 10 14 14 8 8 37 37 8 8 38 38 11 11 20 20 11 11 17 17 12 12 23 23 12 12 12 19 19 19 11 11 39 39 14 14 24 24 14 14 22 22 13 13 40 40 14 14 42 42 16 16 44 44 17 17 48 48 20 20 49 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 23 23 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 19 19 19 19 25 25 25 25 22 22 22 22 26 26 26 26 26 26 26 6 27 28 6 27 28 7 29 30 7 29 30 12 13 12 13 4 31 32 4 31 32 5 33 34 5 33 34 1 10 1 10 3 31 32 3 31 32 3 31 32 3 33 34 3 33 34 3 33 34 15 37 15 37 18 38 18 38 11 35 36 11 35 36 14 16 14 16 14 16 17 20 17 20 21 39 21 39 19 23 19 23 19 40 19 40 22 24 22 24 25 42 25 42 18 41 18 41 45 46 47 45 46 47 22 44 22 44 21 43 21 43 26 48 26 48 15 41 15 41 26 49 26 49 17 43 17 43 25 50 25 50 24 50 24 22.9435 -99.6265 141.4112 -153.5737 83.8563 -35.106 33.0109 -90.5821 151.0318 -150.5094 85.8976 -32.4885 164.6654 -15.1169 -11.6557 168.5619 36.4974 -85.1657 157.0812 -143.2788 95.0581 -22.695 19.4281 -103.276 141.3508 -160.785 76.511 -38.8623 178.2665 -1.7469 -1.4994 178.4872 -59.6477 62.0115 179.2255 64.363 -173.9778 -56.7638 -179.2711 -57.6119 59.6021 -56.1425 65.7223 -176.6249 68.6256 -169.5096 -51.8568 -175.569 -53.7042 63.9486 179.5731 -2.2632 -0.639 177.5248 179.76 -1.9336 -0.0291 178.2773 113.5594 -121.7362 -7.7185 -66.4276 58.2768 172.2946 156.5192 -25.8671 32.5533 -149.833 -83.9837 93.63 179.1612 -0.3383 1.5262 -177.9732 -178.5956 0.6291 -0.947 178.2777 0.901 -178.6408 -177.295 3.1632 0.4293 179.907 -177.9005 1.5772 -0.9631 179.4591 178.5625 -1.0153 -179.636 1.5199 0.8591 -177.985 -0.4872 179.4288 179.0534 -1.0306 -24.691 95.0943 -145.5738 155.7726 -84.442 34.8898 -0.2428 179.7092 -179.4668 0.4851 -0.2122 -179.7729 179.3594 -0.2013 0.4583 -179.8002 -179.1141 0.6274 -0.1697 179.9147 -179.6434 0.4409 -0.1248 -179.7728 178.7308 -0.9171 0.8258 -179.6212 -179.1256 0.4273 0.2934 179.8881 -179.4434 0.1513 -0.4687 179.934 179.1804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.3244999999998 AuxInfo=1/0/N:23,26,25,18,21,19,24,22,16,13,20,4,5,6,7,12,10,15,17,11,8,14,9,2,3,1/E:(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:50S1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s9;s10;s8;s8;s11;s12;s11;s14;s13;s15s18;s14;s16;s17s21;s15;s17;s20;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s12;s13;s16;s18;s19;s20;s22;s21;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.271183 0.000000 2.615192 2.969321 0.000000 4.992798 1.500222 2.494872 0.000000 4.442445 1.488374 2.493242 2.481019 0.000000 4.037475 2.535733 1.488175 1.539486 2.684902 0.000000 2.925095 2.531993 1.494300 2.862643 1.536890 2.517693 0.000000 6.045503 1.434640 4.051407 2.474724 2.505841 3.777512 3.399899 0.000000 1.673582 4.293597 1.350742 3.676943 3.755104 2.515635 2.466468 5.274635 0.000000 2.735639 5.264006 2.493812 4.288025 4.973322 2.990300 3.868449 6.292065 1.501970 0.000000 3.817619 5.625443 3.109091 4.624093 5.315564 3.142764 4.503788 6.851224 2.521180 1.506131 0.000000 6.305360 2.482035 4.744128 3.731493 2.885665 4.825954 3.699544 1.408660 5.884749 7.095240 7.757302 0.000000 7.016567 2.453685 4.944128 2.879776 3.798906 4.394851 4.591401 1.413998 6.099891 6.896544 7.455118 2.434860 0.000000 5.150372 6.061425 4.035901 4.851099 6.051964 3.546683 5.486476 7.272529 3.708638 2.557516 1.439667 8.355744 7.648870 0.000000 7.444222 3.758477 6.035648 4.876035 4.286688 6.096008 5.016503 2.438483 7.112901 8.294757 9.040186 1.401099 2.808559 9.593512 0.000000 3.944305 6.047844 3.540677 5.314302 5.442172 3.775169 4.672834 7.363478 3.002446 2.492503 1.377859 8.136329 8.149382 2.439989 9.486091 0.000000 6.257132 6.823788 5.059365 5.705769 6.778068 4.428320 6.410548 8.121295 4.864689 3.847463 2.461453 9.227155 8.503663 1.420142 10.502133 2.812684 0.000000 8.042177 3.728317 6.182637 4.252511 4.933502 5.752475 5.691625 2.427704 7.280728 8.116792 8.774392 2.791545 1.394148 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2.492707 0.000000 4.540563 1.472406 2.504574 2.505221 0.000000 4.127185 2.477298 1.485692 1.540208 2.732222 0.000000 3.050025 2.490013 1.486849 2.809784 1.538405 2.510380 0.000000 6.741887 1.405737 4.337002 2.507047 2.519352 3.761600 3.766923 0.000000 1.722963 4.298142 1.373319 3.725802 3.768507 2.531874 2.479608 5.700887 0.000000 2.815574 5.213932 2.484043 4.296734 4.955120 2.929617 3.869380 6.584409 1.528303 0.000000 3.878182 5.563098 3.160097 4.699775 5.298518 3.183478 4.534260 6.873007 2.583425 1.533568 0.000000 7.441256 2.470321 5.236834 3.809222 2.941349 4.851123 4.392170 1.429155 6.587519 7.600416 7.796805 0.000000 7.673078 2.463563 5.199341 2.915710 3.819145 4.391083 4.860040 1.428909 6.514018 7.210499 7.540067 2.450540 0.000000 5.235424 6.408543 4.346933 5.361669 6.390251 3.973692 5.779603 7.613698 3.892514 2.590638 1.447517 8.620453 8.087332 0.000000 8.828328 3.767917 6.618426 4.978929 4.351138 6.142698 5.779201 2.482410 7.975446 8.953785 9.128774 1.413858 2.843810 9.874600 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4.291774 0.000000 6.370184 7.132279 5.453019 6.469806 6.877204 5.086596 6.597834 8.216894 5.222996 4.397913 2.864778 8.908876 8.898980 2.495642 10.114633 2.447592 1.433457 10.090283 10.655863 3.790248 1.394306 0.000000 9.725668 5.014153 7.702379 6.333382 5.274857 7.363213 6.719317 3.870750 9.025525 10.089919 10.204421 2.544644 4.364297 11.016393 1.520618 9.827363 11.394519 3.844792 2.552228 11.703904 10.258355 11.019236 0.000000 7.668474 8.193985 6.619960 7.167931 8.317124 5.952363 7.988214 9.206374 6.336965 5.084699 3.809176 10.145651 9.543612 2.494085 11.265266 4.271115 1.434565 10.711303 11.521913 2.830935 3.766277 2.495078 12.363839 0.000000 7.203486 7.993097 6.272956 6.696219 8.314508 5.635387 7.751368 9.047066 5.858957 4.414297 3.810723 10.221104 9.169535 2.471813 11.348741 4.928009 2.845797 10.399143 11.425859 1.397498 5.124539 4.279139 12.626742 2.443753 0.000000 8.037675 8.574905 7.005321 7.381094 8.856301 6.281778 8.446409 9.570045 6.675316 5.290363 4.317516 10.643495 9.738277 2.870504 11.735456 5.126371 2.464318 10.907249 11.852441 2.454247 4.916518 3.773702 12.940109 1.395543 1.429702 0.000000 5.080871 2.152936 2.781182 1.112592 3.122247 2.181160 3.075266 3.015789 3.820454 4.387945 5.097940 4.374904 3.138198 5.746347 5.455395 5.655614 6.776225 4.512511 5.509522 5.841010 6.695129 7.184101 6.854419 7.682859 6.864000 7.726302 0.000000 6.095991 2.117512 3.428890 1.107388 3.350925 2.152013 3.867387 2.661959 4.588261 4.892896 5.072452 3.988947 2.664696 5.466746 4.969171 5.478886 6.175883 3.966594 4.956232 5.701564 6.189883 6.498300 6.384332 6.953793 6.527591 7.113720 1.788087 0.000000 4.826355 2.152396 2.835313 3.052394 1.113225 2.929568 2.183992 3.042834 4.001891 5.061241 5.090633 3.217606 4.378882 6.157916 4.592151 4.589042 6.665602 5.453485 5.554553 7.074591 5.257270 6.249659 5.358739 7.899698 8.219505 8.592378 3.896020 3.697282 0.000000 5.053317 2.112767 3.427816 3.384662 1.105166 3.807071 2.139558 2.663519 4.588231 5.896784 6.320429 2.645505 4.015973 7.462410 3.961837 6.003121 8.172731 4.970820 4.963356 8.199029 6.866834 7.886517 4.690660 9.406337 9.403279 9.959088 3.832836 4.202054 1.783571 0.000000 4.642021 2.750753 2.133633 2.181456 2.852838 1.107662 2.981306 3.905330 3.090319 3.368991 3.112686 4.801084 4.650233 3.829302 6.076610 3.128326 4.415343 5.941579 6.562274 4.616482 3.830894 4.404048 7.194891 5.525781 5.666331 6.064932 3.097842 2.468233 2.620303 3.951449 0.000000 4.377203 3.418900 2.128655 2.164652 3.815398 1.100360 3.415283 4.606379 2.675901 2.500299 2.776108 5.802020 4.986232 3.278242 7.029379 3.539097 4.316025 6.359071 7.265257 3.543141 4.515089 4.832082 8.316758 5.272114 4.650094 5.416143 2.478269 2.464399 4.016070 4.871913 1.777525 0.000000 3.183263 2.807691 2.125790 3.074524 2.189607 3.117178 1.107658 3.932383 2.894639 4.291602 5.229665 4.623620 4.863847 6.438986 5.921563 5.323608 7.495314 6.103043 6.562949 6.921351 6.553838 7.523200 6.902382 8.736525 8.228237 9.060451 2.949990 4.178103 3.102766 2.441070 3.828529 3.868978 0.000000 2.660893 3.444836 2.110348 3.868969 2.187252 3.344417 1.105246 4.641218 2.631083 4.105629 4.698126 5.028114 5.840164 6.064161 6.408036 4.354287 6.918219 7.053331 7.307819 6.872686 5.476250 6.645734 7.161199 8.281372 8.214941 8.849603 4.171057 4.891628 2.478529 2.506831 3.617289 4.203207 1.772200 0.000000 3.539533 5.127666 2.761286 3.979333 5.171239 2.832349 4.181977 6.424014 2.160840 1.108382 2.183499 7.584986 6.840369 2.742048 8.874303 3.406734 4.164926 8.236527 9.160097 2.674219 4.617905 4.913952 10.120239 5.127381 4.005266 5.073191 3.891164 4.460161 5.420436 6.134057 3.479397 2.082169 4.437872 4.660294 0.000000 2.734806 6.196672 3.358672 5.316547 5.836300 4.002289 4.598301 7.580268 2.120638 1.104033 2.167706 8.573558 8.215423 3.054495 9.940450 3.081085 4.356444 9.623631 10.412040 3.314475 4.359092 4.867230 11.049698 5.460144 4.656093 5.589148 5.296016 5.951743 5.965822 6.701495 4.452376 3.563084 4.903512 4.666545 1.768795 0.000000 7.067769 2.719300 5.075309 4.160683 2.606463 4.912566 4.083829 2.193511 6.366437 7.477342 7.619185 1.095510 3.449748 8.556468 2.159974 7.216664 9.026848 3.903587 3.427507 9.321698 7.775724 8.648939 2.720875 10.125749 10.364290 10.739015 4.813300 4.507926 2.668675 2.127790 4.753139 5.954406 4.449909 4.503408 7.621253 8.407405 0.000000 7.493215 2.717310 5.015384 2.589004 4.172244 4.094382 4.935968 2.198109 6.237585 6.770675 7.174076 3.452331 1.094258 7.609767 3.937459 7.567502 8.357667 2.165127 3.439742 7.705251 8.320694 8.678281 5.457759 9.072434 8.469689 9.126651 2.566094 2.193654 4.797665 4.553240 4.515681 4.474005 4.867091 5.998476 6.255429 7.756072 4.371391 0.000000 3.258011 5.305183 2.978115 5.005498 4.508979 3.563649 3.791062 6.611671 2.564363 2.729087 2.158650 7.192492 7.624969 3.450400 8.573281 1.095939 3.932353 8.926121 9.357263 4.687894 2.184188 3.431742 9.397927 5.366875 5.910270 6.199659 5.583563 5.606479 4.058048 5.352499 3.236302 3.826724 4.699692 3.494936 3.719011 3.194595 6.726060 7.553215 0.000000 9.779260 4.625076 7.326104 4.950384 5.938186 6.431909 6.998929 3.446982 8.611290 9.210774 9.516128 3.905230 2.164587 9.901470 3.440728 9.781429 10.494133 1.096443 2.175746 10.022975 10.385273 10.714794 4.725647 11.115594 10.666705 11.198075 5.007912 4.462689 6.447444 5.990304 6.658140 6.878420 6.904923 7.971207 8.722046 10.211491 4.999995 2.475031 9.737205 0.000000 10.621761 5.360136 8.290794 6.249085 6.269982 7.607281 7.607638 3.954400 9.651568 10.489049 10.688110 3.439329 3.449251 11.254384 2.183491 10.641930 11.711997 2.182224 1.095907 11.642977 11.132083 11.640740 2.761347 12.467663 12.389477 12.786761 6.543975 5.964636 6.593913 5.976212 7.618989 8.318488 7.616000 8.365126 10.225727 11.500662 4.331417 4.339189 10.426224 2.511294 0.000000 5.350909 6.745578 4.674302 5.442204 6.965889 4.353952 6.143059 7.930984 4.091156 2.659523 2.784984 9.150060 8.146726 2.197662 10.364933 4.172917 3.474858 9.480044 10.510154 1.094682 4.956156 4.685119 11.662845 3.925133 2.150686 3.438606 5.399929 5.574407 7.078304 7.993866 4.732536 3.348236 6.454119 6.612742 2.044202 2.845813 9.265740 7.436311 4.889014 9.821995 11.532159 0.000000 7.397609 7.925586 6.452592 7.330603 7.680694 6.018463 7.528109 8.921298 6.286275 5.494326 3.961185 9.528734 9.593446 3.484335 10.671220 3.447810 2.186376 10.712816 11.219387 4.660460 2.169988 1.096422 11.504742 2.715333 4.905873 4.106464 8.107215 7.269272 6.959423 8.663615 5.238096 5.801185 8.493515 7.548845 5.991160 5.942231 9.249213 9.419397 4.343441 11.329449 12.162647 5.630349 0.000000 5.740885 6.749162 5.113984 6.508095 6.092200 5.146765 5.869049 7.837075 4.961948 4.728636 3.450087 8.241816 8.812236 3.951131 9.488252 2.185484 3.449379 9.972348 10.289146 5.387063 1.095465 2.165123 10.166392 4.656878 6.194938 5.893240 7.320779 6.773593 5.285915 6.932532 4.357760 5.326184 6.902387 5.613636 5.553358 5.183983 7.735143 8.826098 2.501504 10.769983 11.280127 6.034537 2.508219 0.000000 9.411872 5.033670 7.493935 6.412456 5.026620 7.244215 6.483274 4.107865 8.774682 9.863622 9.884451 2.691075 4.883187 10.747091 2.185165 9.367865 11.049307 4.610112 3.442789 11.552611 9.723527 10.548548 1.104344 12.069637 12.506067 12.750337 7.048708 6.535752 4.920987 4.430116 6.959430 8.252167 6.800091 6.784418 10.010089 10.804814 2.432593 5.963402 8.890179 5.570412 3.780410 11.572426 10.990630 9.529604 0.000000 9.948497 5.495756 8.113201 6.852152 5.666400 7.923043 6.999363 4.391383 9.400221 10.560426 10.804724 3.113948 4.862805 11.694181 2.178306 10.449033 12.162672 4.315465 3.045063 12.353489 10.977434 11.806430 1.107564 13.180436 13.333725 13.727524 7.241398 7.017426 5.889458 4.915661 7.866747 8.891329 7.038153 7.394228 10.592579 11.470252 3.232998 5.928396 9.941255 5.139475 3.130366 12.233948 12.344298 10.887143 1.782170 0.000000 10.723608 5.841110 8.596796 7.070212 6.222014 8.129573 7.700659 4.617038 9.939303 10.927816 10.961437 3.400762 4.884134 11.683255 2.180873 10.587193 11.979516 4.115544 2.733750 12.354658 10.923922 11.601709 1.104599 12.869695 13.197971 13.443496 7.617142 6.975174 6.237271 5.722744 7.899908 9.036151 7.914517 8.174234 10.920458 11.920342 3.681644 5.957907 10.225467 4.832309 2.553596 12.362861 12.018166 10.821420 1.787218 1.780431 0.000000 8.527818 8.877321 7.450634 7.941488 8.974317 6.753279 8.755449 9.824358 7.226063 6.050222 4.679804 10.675559 10.181486 3.480611 11.749368 4.896422 2.182794 11.286725 12.029388 3.927608 4.096980 2.708217 12.778201 1.096709 3.443494 2.167398 8.542688 7.668704 8.451728 10.047325 6.195414 6.163949 9.569674 9.003704 6.163330 6.431027 10.622556 9.773712 5.972554 11.698458 12.940865 5.021786 2.465378 4.803016 12.436022 13.644039 13.226440 0.000000 7.794348 8.564493 6.916520 7.190329 8.990176 6.269532 8.389544 9.575755 6.489506 5.046657 4.697273 10.821214 9.567387 3.462230 11.909052 5.907055 3.941372 10.770990 11.881880 2.163666 6.196100 5.374653 13.245437 3.431828 1.095637 2.189017 7.215852 6.986804 8.996782 10.063031 6.434047 5.215722 8.753728 8.916180 4.464337 5.203770 11.043079 8.775302 6.840809 10.944725 12.822610 2.471680 5.982889 7.273695 13.198653 13.925350 13.806617 4.344194 0.000000 9.116148 9.498513 8.056148 8.281859 9.854490 7.266690 9.493788 10.426730 7.751795 6.357218 5.412879 11.510091 10.504229 3.965805 12.545486 6.195542 3.458866 11.615721 12.589696 3.441187 5.890634 4.659814 13.761578 2.166998 2.191150 1.095371 8.610036 7.924792 9.586047 10.959430 7.040322 6.381677 10.093584 9.924682 6.080409 6.625705 11.651006 9.860963 7.276051 11.835810 13.485241 4.332878 4.807039 6.816830 13.598129 14.577497 14.211312 2.504721 2.515455 0.000000 0.2971585 0.0859938 0.0765399 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= 300 300 300 300 300 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109428 LenC2= 17630 LenP2D= 53589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.96D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 295 296 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1396.60544869109 -1396.73794538245 -0.132496691367 -1396.92346294333 -0.185517560873 -1396.90356819250 0.019894750821 -1396.95429419790 -0.050726005394 -1396.95828888855 -0.003994690655 -1396.95863477945 -0.000345890899 -1396.95866448913 -0.000029709681 -1396.95851358032 0.000150908811 -1396.95852239956 -0.000008819240 -1396.95851754271 0.000004856851 -1396.95852472469 -0.000007181975 -1396.95852492957 -0.000000204886 -1396.95852493715 -0.000000007574 -1396.95852493786 -0.000000000711 -1396.95852493793 -0.000000000078 -1396.95852493800 -0.000000000066 -1396.95852494 17 1.391526781657e+03 -7.905575309030e+03 2.796988935804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 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. 2.87344809e-01 -1.50609477e+00 -3.67533870e-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 16 7 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 -0.002276463 0.036776941 0.016270721 -0.004482226 0.021703089 -0.003324564 -0.008758535 -0.022744932 -0.003097949 -0.001072107 -0.015016270 -0.002852398 0.001910715 -0.011877805 0.006799679 0.005689402 -0.004785455 0.001980658 -0.002221146 0.004321663 0.004258031 0.018473287 -0.009090823 0.008599090 -0.000274103 0.004603039 -0.002139044 0.006712706 0.011054990 -0.018408425 -0.002933518 -0.003453737 -0.015580303 -0.000005575 -0.000772404 -0.000652311 0.001920174 -0.000066621 -0.003064048 -0.007496304 0.009809947 -0.001681005 -0.004842935 0.002329328 0.001306894 0.005520083 -0.000059302 0.014957980 0.012573983 -0.012731224 0.004627333 -0.001414504 -0.003991798 -0.011371632 -0.004791394 0.000289997 -0.000006158 -0.007373964 0.012114025 0.009658257 -0.003286282 0.010425435 0.013679515 0.005508399 -0.011311212 -0.010749800 -0.007958250 0.005222312 0.007203809 0.005266219 0.000700866 0.015618430 0.004283502 -0.010485865 -0.012927348 -0.003575031 -0.002949960 -0.016689494 -0.000261832 -0.000596550 0.003627082 0.003884755 0.005941978 -0.002270473 -0.001540190 0.006202287 -0.000682472 0.010341879 -0.001657141 -0.007073527 -0.002582454 0.001973979 -0.003977310 -0.006579455 0.001215619 0.006667218 0.004318344 -0.002957754 0.002581546 -0.000295507 -0.002249597 -0.008019769 -0.000365980 -0.001087239 0.007331659 -0.010329414 -0.008228344 0.004596526 -0.002986190 0.002413977 0.002311961 0.004598498 -0.002680977 -0.002961630 -0.002581750 0.002057748 -0.000045744 -0.000751828 -0.001883828 -0.003459423 -0.006708784 0.000408651 -0.000637313 -0.000076279 -0.000860274 -0.004011001 0.003448377 -0.003513048 0.001328499 0.002067174 -0.000837199 0.003382255 0.000109908 -0.001362966 0.004761666 0.001017404 0.004358735 0.001750894 -0.002978843 -0.000943137 -0.002718720 0.003208693 -0.003209963 0.001306916 -0.002065033 0.000807387 -0.003949970 0.002012372 -0.003326570 -0.002254785 0.036776941 0.007508135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1396.97882387264 -1396.97883342600 -0.000009553360 -1396.97883264678 0.000000779220 -1396.97906708077 -0.000234433989 -1396.97907300457 -0.000005923806 -1396.97906462566 0.000008378910 -1396.97907635209 -0.000011726424 -1396.97907665017 -0.000000298084 -1396.97907665198 -0.000000001805 -1396.97907665211 -0.000000000132 -1396.97907665215 -0.000000000037 -1396.97907665 11 1.390663973724e+03 -7.805972116359e+03 2.747593097060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 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 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-9.914002 -9.913526 -9.912402 -9.911324 -9.909244 -9.908736 -9.898589 -9.893512 -9.892438 -9.887984 -9.886311 -7.628433 -5.651826 -5.645761 -5.638638 -0.905537 -0.867038 -0.802997 -0.767741 -0.756389 -0.736379 -0.727126 -0.711811 -0.691300 -0.677816 -0.676781 -0.663316 -0.638223 -0.629333 -0.616896 -0.602727 -0.569511 -0.563226 -0.560009 -0.538358 -0.529031 -0.525714 -0.490292 -0.475625 -0.470792 -0.468295 -0.463471 -0.454829 -0.448104 -0.430444 -0.421006 -0.406533 -0.403041 -0.399441 -0.392028 -0.389284 -0.385425 -0.382218 -0.379718 -0.373570 -0.369965 -0.366928 -0.362047 -0.357912 -0.354089 -0.350374 -0.346221 -0.337188 -0.333820 -0.331173 -0.313318 -0.308432 -0.304917 -0.301727 -0.296259 -0.294821 -0.290534 -0.275730 -0.257177 -0.245489 -0.229236 -0.211034 -0.200487 -0.193150 -0.168274 -0.163075 -0.078434 -0.059486 -0.049153 -0.028667 -0.016245 -0.014891 0.036879 0.050395 0.067005 0.068885 0.082040 0.086898 0.088848 0.097076 0.098529 0.103362 0.105096 0.107812 0.110483 0.114472 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74103 1.22737 0.97745 1.00924 1.06004 0.88970 1.80819 1.79058 1.79725 0.21025 0.21335 0.21247 0.81291 0.58325 0.66455 0.93212 0.41261 0.69600 1.15905 0.83122 0.80384 0.71014 0.97998 1.16793 0.95590 0.14405 0.34376 0.08576 1.15923 0.83103 0.82688 0.67645 0.99178 0.99952 1.07210 0.10826 0.10276 0.25051 1.17428 0.81421 0.72848 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0.000001586 -0.000003474 -0.000000997 -0.000003203 0.000000252 0.000001080 0.000001168 0.000000930 0.000001046 -0.000002247 -0.000000160 0.000000760 0.000001665 -0.000001548 0.000000590 -0.000002792 0.000002465 -0.000000264 0.000001892 0.000004209 -0.000002061 0.000004273 0.000002548 0.000000940 0.000005108 0.000001151 -0.000000806 0.000001548 0.000000365 0.000000277 0.000003369 0.000000917 0.000000097 -0.000000124 0.000006772 0.000002413 -0.000005442 0.000003418 0.000001442 -0.000002364 0.000005368 336.3244999999998 AuxInfo=1/0/N:23,26,25,18,21,19,24,22,16,13,20,4,5,6,7,12,10,15,17,11,8,14,9,2,3,1/E:(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:50S1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s9;s10;s8;s8;s11;s12;s11;s14;s13;s15s18;s14;s16;s17s21;s15;s17;s20;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s12;s13;s16;s18;s19;s20;s22;s21;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000261332 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H24N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.3244999999998 0 1 AuxInfo=1/0/N:23,26,25,18,21,19,24,22,16,13,20,4,5,6,7,12,10,15,17,11,8,14,9,2,3,1/E:(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:50S1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s9;s10;s8;s8;s11;s12;s11;s14;s13;s15s18;s14;s16;s17s21;s15;s17;s20;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s12;s13;s16;s18;s19;s20;s22;s21;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16209.inp" -scrdir="/scratch/" chk=000261332-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 000261332 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 32 14 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 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000331 0.000064 0.081352 0.024471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.581374e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2270.7359988377 316 732 316 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.3244999999998 AuxInfo=1/0/N:23,26,25,18,21,19,24,22,16,13,20,4,5,6,7,12,10,15,17,11,8,14,9,2,3,1/E:(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:50S1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s9;s10;s8;s8;s11;s12;s11;s14;s13;s15s18;s14;s16;s17s21;s15;s17;s20;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s12;s13;s16;s18;s19;s20;s22;s21;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.389414 0.000000 2.719351 2.931882 0.000000 5.116176 1.472239 2.492707 0.000000 4.540563 1.472407 2.504574 2.505222 0.000000 4.127184 2.477297 1.485691 1.540209 2.732222 0.000000 3.050025 2.490013 1.486849 2.809784 1.538405 2.510379 0.000000 6.741887 1.405737 4.337002 2.507047 2.519352 3.761600 3.766923 0.000000 1.722964 4.298141 1.373319 3.725802 3.768506 2.531873 2.479608 5.700887 0.000000 2.815574 5.213931 2.484043 4.296735 4.955120 2.929617 3.869380 6.584409 1.528303 0.000000 3.878182 5.563097 3.160097 4.699776 5.298519 3.183478 4.534260 6.873007 2.583424 1.533568 0.000000 7.441256 2.470320 5.236834 3.809221 2.941349 4.851123 4.392170 1.429154 6.587519 7.600415 7.796805 0.000000 7.673078 2.463563 5.199341 2.915709 3.819145 4.391084 4.860040 1.428909 6.514018 7.210499 7.540067 2.450540 0.000000 5.235424 6.408542 4.346933 5.361669 6.390250 3.973691 5.779603 7.613698 3.892513 2.590638 1.447516 8.620452 8.087332 0.000000 8.828328 3.767917 6.618425 4.978928 4.351138 6.142698 5.779200 2.482410 7.975445 8.953784 9.128774 1.413858 2.843810 9.874599 0.000000 3.965776 5.590227 3.350319 5.057150 5.048536 3.540751 4.435241 6.870274 2.946543 2.543491 1.400977 7.569440 7.741420 2.456937 8.915052 0.000000 6.349751 7.143056 5.369683 6.218081 7.101535 4.867361 6.703622 8.250448 5.055452 3.914174 2.499794 9.138516 8.749542 1.453433 10.337957 2.836598 0.000000 9.016666 3.746536 6.577125 4.318044 4.972900 5.771760 6.131729 2.459342 7.904655 8.614433 8.897492 2.808796 1.408878 9.399238 2.446987 9.047666 9.980881 0.000000 9.539882 4.264240 7.195009 5.181439 5.199525 6.529180 6.528978 2.858503 8.556377 9.403300 9.620176 2.444550 2.458011 10.223186 1.418824 9.582138 10.719692 1.412186 0.000000 5.809898 6.933228 4.963285 5.682957 7.127653 4.495782 6.449111 8.091293 4.470412 3.016832 2.536529 9.245588 8.351368 1.437396 10.450010 3.793619 2.476345 9.655536 10.631682 0.000000 5.336362 6.421129 4.594441 5.957500 5.924673 4.520694 5.581378 7.573926 4.357646 3.871011 2.469761 8.160937 8.434265 2.855910 9.433117 1.428327 2.452390 9.655393 10.116847 4.291775 0.000000 6.370184 7.132279 5.453019 6.469807 6.877204 5.086596 6.597834 8.216894 5.222995 4.397912 2.864778 8.908876 8.898980 2.495642 10.114633 2.447593 1.433457 10.090283 10.655863 3.790248 1.394306 0.000000 9.725668 5.014153 7.702379 6.333383 5.274857 7.363214 6.719317 3.870750 9.025525 10.089919 10.204421 2.544645 4.364298 11.016393 1.520619 9.827363 11.394520 3.844792 2.552229 11.703904 10.258356 11.019236 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3.867386 2.661960 4.588260 4.892895 5.072452 3.988947 2.664697 5.466745 4.969171 5.478885 6.175883 3.966595 4.956233 5.701563 6.189883 6.498300 6.384333 6.953792 6.527590 7.113719 1.788087 0.000000 4.826354 2.152396 2.835313 3.052394 1.113225 2.929567 2.183992 3.042834 4.001890 5.061240 5.090633 3.217606 4.378882 6.157915 4.592151 4.589041 6.665601 5.453485 5.554554 7.074591 5.257269 6.249659 5.358740 7.899697 8.219505 8.592378 3.896020 3.697283 0.000000 5.053317 2.112767 3.427816 3.384663 1.105166 3.807071 2.139558 2.663520 4.588231 5.896784 6.320429 2.645505 4.015973 7.462410 3.961837 6.003120 8.172730 4.970820 4.963356 8.199029 6.866834 7.886517 4.690660 9.406337 9.403279 9.959088 3.832835 4.202054 1.783571 0.000000 4.642021 2.750752 2.133632 2.181456 2.852839 1.107662 2.981305 3.905330 3.090318 3.368991 3.112686 4.801084 4.650233 3.829302 6.076610 3.128325 4.415343 5.941579 6.562275 4.616482 3.830894 4.404048 7.194892 5.525780 5.666331 6.064932 3.097842 2.468233 2.620303 3.951449 0.000000 4.377203 3.418900 2.128654 2.164652 3.815398 1.100360 3.415283 4.606379 2.675901 2.500299 2.776108 5.802020 4.986232 3.278242 7.029379 3.539097 4.316025 6.359071 7.265257 3.543140 4.515089 4.832082 8.316759 5.272114 4.650094 5.416143 2.478269 2.464399 4.016070 4.871913 1.777525 0.000000 3.183263 2.807690 2.125791 3.074524 2.189607 3.117178 1.107658 3.932382 2.894639 4.291602 5.229666 4.623619 4.863847 6.438986 5.921562 5.323608 7.495314 6.103042 6.562949 6.921351 6.553838 7.523200 6.902381 8.736524 8.228238 9.060451 2.949990 4.178102 3.102765 2.441069 3.828529 3.868978 0.000000 2.660893 3.444836 2.110349 3.868970 2.187251 3.344417 1.105247 4.641218 2.631082 4.105628 4.698126 5.028114 5.840165 6.064160 6.408036 4.354286 6.918218 7.053331 7.307819 6.872686 5.476249 6.645733 7.161199 8.281371 8.214941 8.849603 4.171057 4.891628 2.478529 2.506831 3.617289 4.203207 1.772200 0.000000 3.539533 5.127665 2.761285 3.979333 5.171239 2.832349 4.181976 6.424014 2.160840 1.108382 2.183499 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5.801185 8.493515 7.548844 5.991160 5.942231 9.249213 9.419397 4.343441 11.329448 12.162647 5.630349 0.000000 5.740885 6.749161 5.113984 6.508095 6.092201 5.146765 5.869049 7.837075 4.961948 4.728636 3.450087 8.241816 8.812236 3.951131 9.488251 2.185484 3.449379 9.972349 10.289146 5.387063 1.095466 2.165123 10.166392 4.656877 6.194938 5.893241 7.320779 6.773592 5.285914 6.932532 4.357760 5.326184 6.902387 5.613635 5.553358 5.183983 7.735143 8.826098 2.501505 10.769982 11.280127 6.034538 2.508219 0.000000 9.411871 5.033670 7.493935 6.412455 5.026620 7.244215 6.483274 4.107865 8.774682 9.863622 9.884451 2.691075 4.883188 10.747091 2.185165 9.367864 11.049306 4.610112 3.442789 11.552611 9.723527 10.548548 1.104343 12.069636 12.506067 12.750337 7.048708 6.535753 4.920988 4.430116 6.959430 8.252167 6.800090 6.784418 10.010089 10.804813 2.432593 5.963402 8.890179 5.570411 3.780410 11.572426 10.990630 9.529604 0.000000 9.948497 5.495756 8.113201 6.852152 5.666400 7.923043 6.999363 4.391383 9.400221 10.560425 10.804724 3.113948 4.862805 11.694180 2.178307 10.449032 12.162672 4.315465 3.045063 12.353489 10.977433 11.806429 1.107563 13.180435 13.333725 13.727524 7.241397 7.017426 5.889459 4.915661 7.866747 8.891329 7.038152 7.394228 10.592579 11.470251 3.232998 5.928395 9.941254 5.139475 3.130366 12.233948 12.344298 10.887143 1.782170 0.000000 10.723608 5.841110 8.596796 7.070212 6.222014 8.129574 7.700660 4.617039 9.939303 10.927816 10.961437 3.400763 4.884134 11.683255 2.180874 10.587193 11.979517 4.115545 2.733750 12.354658 10.923922 11.601710 1.104600 12.869695 13.197971 13.443496 7.617142 6.975174 6.237272 5.722744 7.899908 9.036151 7.914517 8.174235 10.920458 11.920342 3.681644 5.957907 10.225467 4.832309 2.553597 12.362862 12.018166 10.821420 1.787219 1.780432 0.000000 8.527818 8.877320 7.450634 7.941488 8.974318 6.753279 8.755449 9.824358 7.226063 6.050222 4.679803 10.675559 10.181486 3.480611 11.749368 4.896423 2.182794 11.286725 12.029388 3.927608 4.096980 2.708218 12.778201 1.096709 3.443493 2.167397 8.542687 7.668703 8.451728 10.047325 6.195414 6.163948 9.569674 9.003704 6.163330 6.431027 10.622556 9.773711 5.972554 11.698457 12.940864 5.021786 2.465378 4.803016 12.436022 13.644038 13.226440 0.000000 7.794348 8.564493 6.916519 7.190330 8.990176 6.269532 8.389544 9.575755 6.489506 5.046657 4.697273 10.821214 9.567387 3.462231 11.909052 5.907055 3.941372 10.770990 11.881880 2.163666 6.196099 5.374653 13.245437 3.431828 1.095637 2.189016 7.215852 6.986804 8.996781 10.063031 6.434047 5.215721 8.753728 8.916180 4.464337 5.203771 11.043079 8.775302 6.840809 10.944725 12.822610 2.471680 5.982889 7.273695 13.198653 13.925350 13.806617 4.344194 0.000000 9.116148 9.498513 8.056148 8.281860 9.854490 7.266691 9.493788 10.426730 7.751795 6.357218 5.412880 11.510091 10.504229 3.965806 12.545486 6.195543 3.458867 11.615722 12.589696 3.441188 5.890634 4.659815 13.761579 2.166999 2.191150 1.095371 8.610036 7.924792 9.586047 10.959430 7.040322 6.381677 10.093584 9.924682 6.080409 6.625705 11.651006 9.860963 7.276052 11.835809 13.485240 4.332879 4.807040 6.816831 13.598129 14.577497 14.211313 2.504721 2.515454 0.000000 C23H24N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.3244999999998 AuxInfo=1/0/N:23,26,25,18,21,19,24,22,16,13,20,4,5,6,7,12,10,15,17,11,8,14,9,2,3,1/E:(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:50S1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s9;s10;s8;s8;s11;s12;s11;s14;s13;s15s18;s14;s16;s17s21;s15;s17;s20;s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s12;s13;s16;s18;s19;s20;s22;s21;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2971585 0.0859938 0.0765399 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= 21736 NPrTT= 109428 LenC2= 17630 LenP2D= 53589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.96D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1396.63566734259 -1396.75583121667 -0.120163874084 -1396.92288888922 -0.167057672543 -1396.33903474416 0.583854145053 -1396.90656172897 -0.567526984810 -1396.97566820527 -0.069106476297 -1396.97891738140 -0.003249176129 -1396.97907216684 -0.000154785440 -1396.97909072568 -0.000018558844 -1396.97904469381 0.000046031870 -1396.97905389093 -0.000009197113 -1396.97904825245 0.000005638475 -1396.97905645192 -0.000008199472 -1396.97905666690 -0.000000214973 -1396.97905667437 -0.000000007472 -1396.97905667503 -0.000000000657 -1396.97905667505 -0.000000000020 -1396.97905667511 -0.000000000065 -1396.97905668 18 1.390663943698e+03 -7.805972001273e+03 2.747593002063e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 939524096 MDV= 939318375 LenX= 939318375 LenY= 939218078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523276 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= 690000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 6.49D+02 1.28D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.76D+02 3.12D+00. 150 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 6.59D-01 6.07D-02. 150 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 3.24D-04 1.05D-03. 95 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 4.41D-08 1.85D-05. 8 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 4.26D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 2.84D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 706 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.876 -11.955 282.146 -28.386 25.088 248.085 499.328 -31.101 579.310 -71.800 74.873 531.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8672.300S Thu Mar 8 21:05:44 2018 -88.02656 -14.05636 -14.02234 -9.98088 -9.95663 -9.95045 -9.94808 -9.94463 -9.94407 -9.92726 -9.92551 -9.92388 -9.91940 -9.91518 -9.91407 -9.91401 -9.91353 -9.91241 -9.91133 -9.90924 -9.90874 -9.89858 -9.89351 -9.89243 -9.88798 -9.88630 -7.62844 -5.65183 -5.64576 -5.63864 -0.90553 -0.86703 -0.80300 -0.76773 -0.75639 -0.73638 -0.72712 -0.71181 -0.69130 -0.67782 -0.67678 -0.66332 -0.63822 -0.62933 -0.61690 -0.60273 -0.56952 -0.56323 -0.56001 -0.53836 -0.52903 -0.52571 -0.49029 -0.47563 -0.47079 -0.46829 -0.46347 -0.45483 -0.44810 -0.43044 -0.42101 -0.40654 -0.40304 -0.39944 -0.39203 -0.38929 -0.38542 -0.38222 -0.37972 -0.37357 -0.36997 -0.36693 -0.36205 -0.35791 -0.35409 -0.35037 -0.34622 -0.33719 -0.33382 -0.33117 -0.31331 -0.30843 -0.30492 -0.30173 -0.29626 -0.29482 -0.29053 -0.27573 -0.25718 -0.24548 -0.22924 -0.21104 -0.20049 -0.19315 -0.16827 -0.16307 -0.07844 -0.05948 -0.04916 -0.02867 -0.01625 -0.01489 0.03688 0.05040 0.06701 0.06889 0.08204 0.08691 0.08884 0.09708 0.09853 0.10336 0.10510 0.10781 0.11049 0.11448 0.11976 0.12096 0.12532 0.12731 0.13304 0.13394 0.13678 0.14617 0.14662 0.15115 0.15688 0.15894 0.16296 0.16448 0.17023 0.17480 0.17729 0.18927 0.19250 0.19428 0.20116 0.20844 0.20937 0.21592 0.21981 0.22429 0.23030 0.23771 0.24146 0.24371 0.24627 0.25313 0.25553 0.26434 0.26799 0.27154 0.27365 0.27909 0.28585 0.29349 0.29824 0.30080 0.30453 0.30684 0.31438 0.31972 0.32553 0.32841 0.33635 0.33739 0.34397 0.34635 0.35015 0.35520 0.36106 0.36409 0.36862 0.37363 0.37789 0.37966 0.38310 0.38396 0.38618 0.39368 0.39676 0.40079 0.40386 0.40583 0.41018 0.41637 0.42061 0.42443 0.42774 0.43110 0.43404 0.43739 0.44689 0.45286 0.45904 0.46732 0.47031 0.47118 0.48189 0.49198 0.49756 0.50898 0.51277 0.51830 0.53099 0.53828 0.54715 0.55620 0.56410 0.57648 0.57890 0.58135 0.60121 0.60685 0.60968 0.62593 0.63539 0.63788 0.64115 0.65482 0.66225 0.67365 0.67894 0.69100 0.70733 0.72674 0.73425 0.74970 0.75394 0.76788 0.78473 0.79640 0.81934 0.82312 0.83738 0.84643 0.87493 0.89082 0.89778 0.90102 0.92009 0.93777 0.94680 0.95662 0.96659 0.97128 0.97298 0.98372 0.99178 0.99812 0.99981 1.01230 1.02282 1.02471 1.03841 1.06389 1.06966 1.07558 1.09239 1.09996 1.10852 1.11196 1.11780 1.13428 1.13790 1.16024 1.16238 1.18039 1.18258 1.20484 1.24463 1.25551 1.26632 1.27531 1.29594 1.30219 1.32155 1.32525 1.35450 1.36146 1.41005 1.46223 1.47730 1.48140 1.54169 1.64202 5.15820 5.20936 5.22260 7.45005 22.28340 22.30933 22.46979 22.48284 22.50466 22.55920 22.56252 22.56561 22.57108 22.58205 22.60498 22.62251 22.63465 22.64807 22.65816 22.66629 22.67158 22.69647 22.72168 22.73231 22.76039 22.79153 22.79641 31.49874 31.56317 191.69160 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 S N 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 -0.038263 -0.181749 -0.018463 -0.397064 -0.419433 -0.396652 -0.378715 0.452002 -0.307001 -0.529056 0.330442 -0.556373 -0.388156 0.174278 0.480770 -0.375983 0.393666 -0.223235 -0.424904 -0.386371 -0.257805 -0.463482 -0.816164 -0.426313 -0.262019 -0.244340 0.217281 0.232747 0.215968 0.237264 0.246809 0.251032 0.251481 0.260363 0.206065 0.289596 0.230520 0.235124 0.260239 0.217241 0.230258 0.230823 0.240229 0.229737 0.220524 0.234137 0.224163 0.239276 0.228641 0.230868 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 S N N C C C C C C C C C C C C C C C C C C C C C C C -0.038263 -0.181749 -0.018463 0.052965 0.033799 0.101189 0.133130 0.452002 -0.307001 -0.033395 0.330442 -0.325853 -0.153033 0.174278 0.480770 -0.115744 0.393666 -0.005994 -0.194647 -0.155548 -0.028069 -0.223254 -0.137341 -0.187037 -0.033378 -0.013471 0.00000 -1.50304105e-01 -1.52853102e+00 1.80373855e-01 3.26876495e+02 -1.19554300e+01 2.82146043e+02 -2.83861014e+01 2.50881366e+01 2.48085073e+02 -6.4976 0.0010 0.0013 0.0014 1.6386 4.8255 9.6669 14.1457 32.7806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1466 14.0400 32.7661 39.6845 49.7072 58.6006 84.5150 98.5695 104.0813 121.6263 166.4194 171.9737 178.8682 206.4205 212.6499 216.6791 241.2289 259.5981 276.9456 322.7756 328.1499 362.2335 409.6734 413.1689 427.6142 440.3256 456.9300 470.2199 471.5573 494.2074 504.9638 516.3866 525.8250 538.0091 551.2112 569.8690 601.6399 621.4434 636.8622 686.3589 693.5117 696.7447 731.7046 746.2007 773.7623 784.3150 788.7108 810.5015 824.5071 840.4910 844.4553 852.9831 857.1918 865.2151 875.2877 918.6804 947.2253 953.7767 960.1845 963.2932 967.7899 981.0061 985.9100 993.7346 1005.5931 1007.8213 1029.6777 1032.4050 1045.0796 1060.1521 1071.9139 1075.5762 1081.1468 1101.7071 1127.6043 1151.3605 1169.4808 1175.3315 1181.1671 1185.8917 1190.0919 1200.0908 1206.8550 1222.2773 1235.2243 1245.7073 1251.8844 1256.6844 1269.2414 1280.7718 1295.4053 1316.2166 1338.3731 1350.4456 1355.3203 1365.0883 1376.9171 1380.7630 1389.2049 1396.0870 1404.2620 1416.2710 1434.2713 1440.2877 1443.5737 1450.7530 1459.2215 1470.9713 1472.5384 1474.4337 1477.3912 1488.1491 1490.1763 1499.7319 1518.1889 1587.5617 1589.3336 1598.7470 1621.8291 1631.7897 2919.2614 2927.1336 2974.0071 2979.5149 2986.9150 2989.5533 3012.2829 3033.8517 3045.1787 3049.4435 3055.0900 3082.3898 3094.7107 3119.7676 3121.5253 3122.7714 3131.9373 3132.4881 3134.5629 3141.0939 3148.4163 3156.0136 3160.6646 3164.1834 5.6258 4.8385 3.8627 4.9921 5.2325 1.0251 3.9766 4.4710 3.7639 3.8053 4.4010 4.4528 4.2472 4.6214 3.8241 3.3568 3.9678 3.2326 2.0734 2.6655 3.1444 2.8569 2.9209 3.6965 4.8866 2.8651 3.5408 3.7013 3.6675 3.9736 6.5008 4.4278 4.2227 3.9188 5.0296 3.4717 2.5454 3.7586 3.5092 3.9168 2.2926 3.5379 2.6795 1.5449 1.5480 3.5609 2.8180 1.4370 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