Gaussian 09 GINC-KIMIK2021 CBGUSER 000232989 EM64L-G09RevD.01 15-Dec-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 260.20209999999986 0 1 AuxInfo=1/0/N:21,17,14,11,13,15,9,8,16,18,19,10,6,4,7,3,20,12,5,2,1/CRV:17.3,20.1/rA:51OO1CCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s6s8;s7;s4;s1s5;s3;s10s11;s12s13;s7;s5;s10;s16;s2s18s19;s19;s3;s4;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6092.inp" -scrdir="/scratch/" chk=000232989.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232989 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 12 48 20 4 5 13 22 6 11 23 8 12 17 7 9 24 10 16 25 9 26 27 28 29 14 18 30 14 31 32 15 33 15 34 35 36 37 38 39 19 40 41 42 43 44 20 45 46 20 21 47 49 50 51 1.4363 0.974 1.2098 1.5337 1.5637 1.5391 1.1212 1.559 1.5378 1.1155 1.5377 1.561 1.5332 1.5502 1.5455 1.1168 1.5513 1.5409 1.1154 1.5393 1.1048 1.1064 1.1082 1.1069 1.5393 1.5387 1.1184 1.5323 1.1061 1.1063 1.5513 1.1077 1.5469 1.1004 1.1029 1.1062 1.1066 1.1036 1.0997 1.5378 1.1073 1.1077 1.1002 1.0935 1.0948 1.5147 1.1079 1.1096 1.5288 1.5271 1.1209 1.0994 1.094 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 12 4 4 4 5 5 13 3 3 3 6 6 11 3 3 3 8 8 12 4 4 4 7 7 9 6 6 6 10 10 16 5 5 5 9 9 26 6 6 6 8 8 28 7 7 7 14 14 18 4 4 4 14 14 31 1 1 1 5 5 15 3 3 3 15 15 34 10 10 10 11 11 36 12 12 12 13 13 38 7 7 7 19 19 40 5 5 5 42 42 43 10 10 10 20 20 45 16 16 16 20 20 21 2 2 18 19 19 19 49 49 50 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 19 19 19 20 20 20 21 21 21 21 21 21 48 5 13 22 13 22 22 6 11 23 11 23 23 8 12 17 12 17 17 7 9 24 9 24 24 10 16 25 16 25 25 9 26 27 26 27 27 8 28 29 28 29 29 14 18 30 18 30 30 14 31 32 31 32 32 5 15 33 15 33 33 15 34 35 34 35 35 11 36 37 36 37 37 13 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 20 45 46 45 46 46 20 21 47 21 47 47 18 19 19 49 50 51 50 51 51 110.3369 110.4626 119.6705 107.23 104.0349 108.1194 106.8301 107.2874 111.8508 109.696 110.4554 109.1086 108.4108 107.617 99.9917 114.2394 115.3488 110.3866 109.0279 109.8538 111.0849 108.1156 111.2759 108.3895 108.0107 110.192 111.3614 108.537 108.8954 108.8551 108.9554 110.0722 110.6928 110.0954 110.1461 109.9172 105.8387 113.4741 109.5352 109.5541 109.1473 108.9584 105.891 111.2034 110.5666 108.4289 109.9488 108.3766 108.2277 110.5813 109.8934 110.427 109.8183 110.192 105.8226 108.022 111.5188 107.673 105.2548 112.3362 112.0139 104.4136 111.8401 111.3781 111.7242 111.0104 106.5785 110.8249 109.9485 110.3052 109.8961 109.8974 105.8514 106.7169 109.942 111.3646 110.7729 111.3024 106.7864 111.8499 110.162 110.2245 109.9311 109.0018 105.4699 109.9482 112.2572 111.7071 108.1143 106.4689 108.1117 112.0866 110.7699 110.1177 108.9198 109.4255 105.2876 110.0489 111.2773 108.8999 110.9657 106.7845 108.7294 121.3058 123.1933 115.4582 110.921 111.735 111.7107 108.0963 106.1457 107.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 48 48 48 5 5 5 13 13 13 22 22 22 4 4 4 13 13 13 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 11 11 11 23 23 23 3 3 3 6 6 6 23 23 23 3 3 3 12 12 12 17 17 17 3 3 3 8 8 8 17 17 17 3 3 3 8 8 8 12 12 12 4 4 4 9 9 9 24 24 24 4 4 4 7 7 7 24 24 24 6 6 6 16 16 16 25 25 25 6 6 6 10 10 10 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 18 18 18 30 30 30 7 7 7 14 14 14 30 30 30 4 4 4 31 31 31 32 32 32 1 1 1 5 5 5 33 33 33 3 3 3 34 34 34 35 35 35 7 7 7 40 40 40 41 41 41 10 10 45 45 46 46 16 16 21 21 47 47 16 16 16 20 20 20 47 47 47 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 5 15 33 6 11 23 6 11 23 6 11 23 8 12 17 8 12 17 8 12 17 15 34 35 15 34 35 15 34 35 7 9 24 7 9 24 7 9 24 14 31 32 14 31 32 14 31 32 9 26 27 9 26 27 9 26 27 1 15 33 1 15 33 1 15 33 42 43 44 42 43 44 42 43 44 10 16 25 10 16 25 10 16 25 8 28 29 8 28 29 8 28 29 14 18 30 14 18 30 14 18 30 19 40 41 19 40 41 19 40 41 6 28 29 6 28 29 6 28 29 11 36 37 11 36 37 11 36 37 20 45 46 20 45 46 20 45 46 10 36 37 10 36 37 10 36 37 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 20 21 47 20 21 47 20 21 47 2 19 2 19 2 19 2 18 2 18 2 18 49 50 51 49 50 51 49 50 51 178.3195 63.1246 -60.1397 63.4989 -175.2263 -54.8971 -175.805 -54.5301 65.7991 -54.0989 67.176 -172.4948 -65.3002 173.8988 57.6429 165.0657 44.2647 -71.9912 51.7489 -69.0521 174.692 -158.6273 80.3936 -38.7496 -34.769 -155.7481 85.1087 79.469 -41.51 -160.6532 -179.712 -56.16 62.1865 58.1393 -178.3087 -59.9622 -60.9363 62.6157 -179.0378 -177.7397 60.8598 -55.5117 -58.3146 -179.7151 63.9134 61.1836 -60.2169 -176.5884 58.0802 -63.9248 179.4049 168.6821 46.6771 -69.9932 -67.1979 170.7971 54.1268 -156.1843 -36.9391 85.2076 88.7589 -151.996 -29.8493 -36.07 83.1752 -154.6781 169.5677 -70.0396 51.5921 -69.0049 51.3879 173.0196 58.6788 179.0715 -59.2967 -56.8914 -177.8449 62.2193 179.6684 58.7149 -61.2209 61.0403 -59.9132 -179.849 53.0079 -69.2357 175.0213 175.7428 53.4993 -62.2437 -65.4019 172.3545 56.6115 56.5637 179.0044 -62.4947 178.9816 -58.5777 59.9232 -62.353 60.0877 178.5886 -177.9978 59.4221 -56.5597 60.2926 -62.2875 -178.2694 -58.3099 179.11 63.1282 -54.0146 68.4439 -176.3588 68.314 -169.2275 -54.0302 -175.4456 -52.9871 62.2102 -56.6714 -178.3663 65.266 -179.4684 58.8368 -57.531 62.4183 -59.2766 -175.6443 53.3446 -68.5355 175.4094 176.5159 54.6359 -61.4192 -65.2787 172.8412 56.7861 57.4078 179.1334 -64.7679 178.8526 -59.4217 56.6769 -64.9578 56.7678 172.8665 133.554 13.3616 -104.7914 16.6664 -103.5259 138.3211 -105.6884 134.1192 15.9663 11.0898 130.7465 -110.6043 132.1459 -108.1974 10.4519 -109.0349 10.6219 129.2711 -54.7846 -178.2113 61.9504 67.9271 -55.4997 -175.338 -176.9256 59.6476 -60.1907 132.6049 -49.6984 -104.4632 73.2336 10.1459 -172.1574 -132.7754 49.5763 -9.1668 173.1848 109.1756 -68.4728 175.3582 -63.9521 57.1517 52.4561 173.1459 -65.7503 -64.7024 55.9873 177.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 17391 NPrTT= 86436 LenC2= 15519 LenP2D= 49433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.66D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00226 0.00369 0.00440 0.00469 0.00480 0.00517 0.00541 0.00543 0.00818 0.01201 0.01254 0.01362 0.01570 0.01753 0.02019 0.02307 0.02541 0.02930 0.03335 0.03475 0.03551 0.03648 0.03668 0.03752 0.03892 0.04073 0.04183 0.04384 0.04463 0.04544 0.04622 0.04677 0.04685 0.04801 0.04811 0.04812 0.04904 0.04935 0.05038 0.05075 0.05314 0.05343 0.05434 0.05451 0.05500 0.05546 0.05568 0.05619 0.05658 0.05677 0.05809 0.05852 0.06171 0.06466 0.06913 0.07130 0.07224 0.07301 0.07660 0.08093 0.08103 0.08118 0.08234 0.08425 0.08487 0.08947 0.09264 0.09814 0.09983 0.10923 0.11167 0.11813 0.12607 0.13219 0.14109 0.14685 0.15028 0.15640 0.15837 0.15957 0.16000 0.16014 0.16029 0.16133 0.16334 0.17180 0.17739 0.18264 0.18698 0.19515 0.19941 0.21101 0.21545 0.22112 0.24983 0.25138 0.26202 0.26741 0.27038 0.27177 0.27430 0.27731 0.27883 0.27950 0.28061 0.28245 0.28481 0.28754 0.28870 0.29134 0.29226 0.29674 0.29928 0.30892 0.31449 0.31564 0.31764 0.31896 0.32036 0.32054 0.32638 0.32774 0.32812 0.32841 0.32891 0.32907 0.32958 0.32985 0.32999 0.33013 0.33036 0.33124 0.33239 0.33352 0.33586 0.33654 0.33699 0.33761 0.33924 0.34100 0.34318 0.34362 0.34777 0.40185 0.52224 0.87033 RFO step: Lambda=-1.09515582D-07. 1 2 0.00110072 0.00000079 0.00000087 0.00000066 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 2.77785 1.87008 2.38272 2.90905 2.95165 2.93702 2.10867 2.95946 2.92338 2.10214 2.92023 2.93040 2.93257 2.94775 2.94198 2.10866 2.94330 2.92835 2.10761 2.93386 2.09929 2.09198 2.09641 2.09029 2.91991 2.93904 2.10371 2.91467 2.09257 2.09961 2.95703 2.10549 2.96589 2.08692 2.09123 2.09424 2.09918 2.08985 2.08914 2.95055 2.09886 2.08832 2.08445 2.08469 2.08716 2.88135 2.09883 2.08752 2.89871 2.90659 2.10434 2.08515 2.08896 2.08742 1.90237 1.96731 2.09226 1.85376 1.81856 1.85353 1.86389 1.90001 1.96532 1.89977 1.93100 1.88985 1.87617 1.88925 1.73443 1.98334 2.01242 1.93077 1.90791 1.93107 1.95317 1.85941 1.96600 1.87261 1.87563 1.93177 1.97052 1.87851 1.91517 1.87919 1.88551 1.94493 1.90085 1.93086 1.90183 1.91771 1.86565 1.98627 1.90267 1.91315 1.91618 1.88746 1.85344 1.95199 1.94307 1.87069 1.93368 1.88025 1.88048 1.94422 1.91803 1.90588 1.91899 1.91218 1.86271 1.93595 1.99215 1.90595 1.82386 1.89148 1.91103 1.81569 1.95216 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0.00061 0.00050 0.00036 0.00056 0.00077 0.00063 0.00082 -0.00057 -0.00073 -0.00049 -0.00030 -0.00046 -0.00022 -0.00054 -0.00070 -0.00046 0.00011 0.00002 0.00010 0.00011 0.00003 0.00011 0.00010 0.00002 0.00010 0.00021 0.00015 0.00023 0.00030 0.00024 0.00031 0.00024 0.00018 0.00026 0.00006 0.00020 0.00016 0.00005 0.00018 0.00014 0.00006 0.00019 0.00015 -0.00007 0.00003 0.00008 -0.00011 -0.00001 0.00004 -0.00013 -0.00003 0.00002 0.00012 0.00009 0.00003 0.00012 0.00010 0.00003 0.00004 0.00002 -0.00005 0.00000 0.00000 -0.00004 -0.00012 -0.00013 -0.00017 -0.00008 -0.00008 -0.00012 -0.00021 -0.00019 -0.00016 -0.00011 -0.00009 -0.00006 -0.00017 -0.00015 -0.00012 -0.00022 -0.00017 -0.00019 -0.00012 -0.00007 -0.00010 -0.00017 -0.00013 -0.00015 -0.00082 -0.00096 -0.00111 -0.00050 -0.00065 -0.00079 -0.00069 -0.00083 -0.00098 0.00049 0.00090 0.00083 0.00085 0.00126 0.00119 0.00084 0.00125 0.00118 0.00007 -0.00005 -0.00001 -0.00002 -0.00014 -0.00010 -0.00003 -0.00015 -0.00011 0.00009 0.00016 0.00004 0.00012 0.00007 0.00014 -0.00001 -0.00009 0.00012 0.00005 0.00008 0.00001 0.00022 0.00023 0.00021 0.00010 0.00011 0.00009 0.00015 0.00016 0.00014 0.00033 0.00009 0.00005 -0.00005 0.00000 -0.00018 0.00012 -0.00002 -0.00007 0.00011 0.00015 -0.00007 -0.00004 -0.00013 0.00003 0.00003 -0.00002 0.00001 0.00004 0.00002 -0.00002 -0.00003 0.00002 -0.00004 0.00001 -0.00002 0.00005 0.00005 -0.00004 0.00001 0.00029 -0.00006 -0.00008 -0.00006 0.00005 -0.00004 -0.00001 -0.00012 0.00007 -0.00006 -0.00001 -0.00001 0.00000 -0.00005 -0.00003 -0.00002 0.00003 -0.00007 0.00011 -0.00001 0.00005 -0.00004 -0.00001 -0.00004 -0.00033 0.00013 0.00007 -0.00003 -0.00004 -0.00006 -0.00009 -0.00005 -0.00012 -0.00008 0.00018 -0.00004 0.00012 0.00009 -0.00013 0.00038 -0.00012 0.00008 -0.00030 0.00014 -0.00019 -0.00001 0.00007 -0.00002 0.00000 0.00001 -0.00003 0.00003 0.00006 -0.00003 -0.00004 0.00023 -0.00002 -0.00003 -0.00020 -0.00001 0.00002 0.00009 -0.00020 0.00014 0.00011 -0.00010 -0.00005 -0.00001 0.00010 -0.00006 0.00003 -0.00006 -0.00001 0.00009 0.00000 -0.00006 0.00004 -0.00009 0.00001 -0.00015 -0.00004 0.00000 0.00009 0.00010 0.00000 -0.00011 0.00043 -0.00032 0.00000 0.00003 -0.00004 -0.00006 0.00002 0.00003 -0.00001 -0.00002 0.00005 -0.00004 0.00055 -0.00050 0.00018 -0.00033 0.00016 0.00006 -0.00008 0.00005 -0.00002 -0.00002 0.00001 -0.00020 -0.00015 0.00016 0.00004 -0.00004 0.00021 0.00002 -0.00006 0.00001 -0.00013 0.00003 0.00013 -0.00003 0.00013 0.00001 0.00000 -0.00017 0.00005 0.00002 -0.00001 0.00000 -0.00007 -0.00002 -0.00006 0.00003 0.00012 0.00000 0.00049 0.00050 0.00052 0.00027 0.00037 0.00039 0.00039 0.00050 0.00052 0.00029 0.00040 0.00042 0.00047 0.00063 0.00091 0.00032 0.00048 0.00075 0.00047 0.00063 0.00090 -0.00119 -0.00135 -0.00137 -0.00099 -0.00116 -0.00118 -0.00112 -0.00128 -0.00130 -0.00054 -0.00049 -0.00059 -0.00047 -0.00041 -0.00052 -0.00069 -0.00064 -0.00074 0.00045 0.00033 0.00035 0.00042 0.00031 0.00032 0.00054 0.00043 0.00044 -0.00079 -0.00067 -0.00066 -0.00095 -0.00083 -0.00082 -0.00139 -0.00127 -0.00126 0.00035 0.00028 0.00037 0.00037 0.00030 0.00039 0.00060 0.00052 0.00062 -0.00118 -0.00137 -0.00109 -0.00073 -0.00091 -0.00064 -0.00105 -0.00123 -0.00096 0.00023 0.00017 0.00022 0.00032 0.00026 0.00030 0.00029 0.00023 0.00027 0.00020 0.00015 0.00024 0.00030 0.00024 0.00034 0.00032 0.00026 0.00036 0.00013 0.00024 0.00024 0.00013 0.00024 0.00024 0.00010 0.00021 0.00021 -0.00012 -0.00008 -0.00008 -0.00016 -0.00012 -0.00011 -0.00013 -0.00009 -0.00008 0.00039 0.00027 0.00022 0.00038 0.00026 0.00021 0.00027 0.00016 0.00010 -0.00017 -0.00013 -0.00022 -0.00032 -0.00028 -0.00036 -0.00028 -0.00024 -0.00033 -0.00016 0.00003 -0.00010 -0.00008 0.00011 -0.00001 -0.00014 0.00005 -0.00008 -0.00011 -0.00013 -0.00010 -0.00002 -0.00004 0.00000 -0.00003 -0.00005 -0.00002 -0.00096 -0.00144 -0.00169 -0.00082 -0.00129 -0.00154 -0.00099 -0.00146 -0.00171 0.00109 0.00182 0.00193 0.00155 0.00227 0.00238 0.00152 0.00224 0.00235 0.00002 -0.00005 -0.00018 -0.00005 -0.00012 -0.00026 -0.00006 -0.00013 -0.00027 0.00051 0.00003 0.00036 -0.00012 0.00045 -0.00002 -0.00043 0.00005 -0.00028 0.00020 -0.00034 0.00014 0.00019 0.00017 0.00012 0.00013 0.00011 0.00006 0.00031 0.00029 0.00025 2.77818 1.87017 2.38277 2.90900 2.95165 2.93684 2.10879 2.95944 2.92331 2.10225 2.92038 2.93033 2.93253 2.94762 2.94201 2.10869 2.94327 2.92835 2.10765 2.93388 2.09927 2.09195 2.09642 2.09025 2.91992 2.93902 2.10375 2.91472 2.09253 2.09962 2.95732 2.10543 2.96581 2.08685 2.09128 2.09420 2.09917 2.08973 2.08922 2.95050 2.09885 2.08831 2.08445 2.08464 2.08713 2.88133 2.09885 2.08745 2.89882 2.90659 2.10440 2.08511 2.08896 2.08738 1.90204 1.96745 2.09233 1.85373 1.81851 1.85346 1.86380 1.89995 1.96520 1.89969 1.93118 1.88981 1.87629 1.88934 1.73430 1.98372 2.01231 1.93085 1.90761 1.93122 1.95298 1.85940 1.96607 1.87259 1.87563 1.93178 1.97049 1.87854 1.91523 1.87916 1.88547 1.94516 1.90082 1.93083 1.90163 1.91770 1.86567 1.98635 1.90247 1.91329 1.91629 1.88737 1.85339 1.95198 1.94316 1.87063 1.93371 1.88019 1.88047 1.94430 1.91804 1.90582 1.91903 1.91208 1.86273 1.93580 1.99211 1.90595 1.82395 1.89158 1.91103 1.81559 1.95259 1.93288 1.95885 1.93697 1.86839 1.94575 1.91458 1.90253 1.92655 1.90954 1.86287 1.84494 1.89583 1.95132 1.93919 1.95521 1.87741 1.98064 1.90770 1.93137 1.90058 1.87543 1.86423 1.90474 1.95351 1.95785 1.89258 1.87399 1.87844 1.94383 1.89244 1.93602 1.90138 1.90303 1.88593 1.90877 1.96289 1.85831 1.96697 1.84998 1.91035 2.13512 2.14396 2.00372 1.94056 1.93012 1.93159 1.89730 1.86860 1.89387 -3.10726 1.12142 -1.02377 1.04169 -3.09336 -1.01474 -3.09161 -0.94348 1.13514 -0.98102 1.16712 -3.03745 -1.07395 3.10276 1.07863 2.91351 0.80703 -1.21710 0.94893 -1.15755 3.10150 -2.77808 1.38679 -0.69605 -0.55763 -2.67594 1.52441 1.39951 -0.71880 -2.80164 -3.12510 -0.91706 1.12808 0.98970 -3.08545 -1.04030 -1.06242 1.14561 -3.09243 -3.11839 1.03351 -1.00415 -0.98781 -3.11909 1.12644 1.07259 -1.05870 -3.09635 0.97127 -1.12717 3.11038 2.89477 0.79633 -1.24930 -1.21293 2.97182 0.92619 -2.89839 -0.74394 1.29270 1.37055 -2.75819 -0.72155 -0.81700 1.33745 -2.90909 2.97240 -1.21578 0.89789 -1.18105 0.91395 3.02762 1.05287 -3.13531 -1.02164 -0.97109 -3.12579 1.07814 3.11136 0.95665 -1.12259 1.05072 -1.10398 3.09996 0.87925 -1.26611 2.99524 3.06823 0.92286 -1.09898 -1.15611 2.98171 0.95987 0.95801 3.13182 -1.09897 -3.13892 -0.96512 1.08728 -1.09085 1.08296 3.13536 3.14080 1.01580 -1.03255 0.97697 -1.14804 3.08680 -1.06716 3.09102 1.04268 -0.91296 1.22482 -3.04333 1.18500 -2.96040 -0.94537 -3.05960 -0.92182 1.09321 -0.95634 -3.09575 1.15346 -3.13541 1.00836 -1.02561 1.09491 -1.04450 -3.07847 0.94687 -1.14500 3.06994 3.13093 1.03905 -1.02919 -1.09956 3.09175 1.02351 0.97113 3.10366 -1.13456 3.10185 -1.04881 0.99615 -1.13945 0.99307 3.03804 2.53499 0.45265 -1.61634 0.41737 -1.66497 2.54922 -1.60577 2.59507 0.52608 0.08673 2.14019 -2.04262 2.20086 -2.02886 0.07151 -1.99252 0.06094 2.16131 -0.93181 -3.13112 1.05983 1.19716 -1.00215 -3.09439 -3.07285 1.01102 -1.08121 2.17563 -0.93681 -2.02098 1.14976 0.03351 -3.07894 -2.20277 0.90951 -0.00579 3.10648 2.08340 -1.08751 -3.12504 -1.01552 1.08374 0.99068 3.10020 -1.08373 -1.06325 1.04627 -3.13765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000011 0.006653 0.001101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.757475e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 12 48 20 4 5 13 22 6 11 23 8 12 17 7 9 24 10 16 25 9 26 27 28 29 14 18 30 14 31 32 15 33 15 34 35 36 37 38 39 19 40 41 42 43 44 20 45 46 20 21 47 49 50 51 1.47 0.9896 1.2609 1.5394 1.5619 1.5542 1.1159 1.5661 1.547 1.1124 1.5453 1.5507 1.5519 1.5599 1.5568 1.1159 1.5575 1.5496 1.1153 1.5525 1.1109 1.107 1.1094 1.1061 1.5451 1.5553 1.1132 1.5424 1.1073 1.1111 1.5648 1.1142 1.5695 1.1043 1.1066 1.1082 1.1108 1.1059 1.1055 1.5614 1.1107 1.1051 1.103 1.1032 1.1045 1.5247 1.1107 1.1047 1.5339 1.5381 1.1136 1.1034 1.1054 1.1046 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 12 4 4 4 5 5 13 3 3 3 6 6 11 3 3 3 8 8 12 4 4 4 7 7 9 6 6 6 10 10 16 5 5 5 9 9 26 6 6 6 8 8 28 7 7 7 14 14 18 4 4 4 14 14 31 1 1 1 5 5 15 3 3 3 15 15 34 10 10 10 11 11 36 12 12 12 13 13 38 7 7 7 19 19 40 5 5 5 42 42 43 10 10 10 20 20 45 16 16 16 20 20 21 2 2 18 19 19 19 49 49 50 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 19 19 19 20 20 20 21 21 21 21 21 21 48 5 13 22 13 22 22 6 11 23 11 23 23 8 12 17 12 17 17 7 9 24 9 24 24 10 16 25 16 25 25 9 26 27 26 27 27 8 28 29 28 29 29 14 18 30 18 30 30 14 31 32 31 32 32 5 15 33 15 33 33 15 34 35 34 35 35 11 36 37 36 37 37 13 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 20 45 46 45 46 46 20 21 47 21 47 47 18 19 19 49 50 51 50 51 51 108.998 112.7187 119.8777 106.2126 104.1955 106.1992 106.7932 108.8624 112.6044 108.8491 110.6384 108.2803 107.4968 108.246 99.3757 113.6372 115.3033 110.6248 109.3154 110.6424 111.9082 106.5363 112.6433 107.2925 107.4654 110.6824 112.9027 107.6308 109.7313 107.6695 108.0319 111.4362 108.9104 110.63 108.9668 109.8768 106.8939 113.8046 109.0152 109.6155 109.789 108.1436 106.1944 111.8406 111.3295 107.1827 110.7915 107.7306 107.7436 111.3953 109.8952 109.199 109.9498 109.5596 106.7256 110.922 114.1417 109.203 104.4994 108.3735 109.4938 104.0317 111.8502 110.7644 112.2337 110.9785 107.0531 111.4868 109.696 109.0052 110.384 109.4101 106.7321 105.7094 108.5917 111.8311 111.0971 112.0446 107.558 113.4788 109.3072 110.6567 108.8962 107.4556 106.812 109.145 111.9364 112.1677 108.4351 107.374 107.6148 111.3718 108.4326 110.9252 108.9486 109.0338 108.0484 109.366 112.458 106.4729 112.6991 106.0058 109.4525 122.3319 122.8404 114.8047 111.1902 110.5888 110.6753 108.7052 107.0559 108.5107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 48 48 48 5 5 5 13 13 13 22 22 22 4 4 4 13 13 13 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 11 11 11 23 23 23 3 3 3 6 6 6 23 23 23 3 3 3 12 12 12 17 17 17 3 3 3 8 8 8 17 17 17 3 3 3 8 8 8 12 12 12 4 4 4 9 9 9 24 24 24 4 4 4 7 7 7 24 24 24 6 6 6 16 16 16 25 25 25 6 6 6 10 10 10 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 18 18 18 30 30 30 7 7 7 14 14 14 30 30 30 4 4 4 31 31 31 32 32 32 1 1 1 5 5 5 33 33 33 3 3 3 34 34 34 35 35 35 7 7 7 40 40 40 41 41 41 10 10 45 45 46 46 16 16 21 21 47 47 16 16 16 20 20 20 47 47 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 15 33 6 11 23 6 11 23 6 11 23 8 12 17 8 12 17 8 12 17 15 34 35 15 34 35 15 34 35 7 9 24 7 9 24 7 9 24 14 31 32 14 31 32 14 31 32 9 26 27 9 26 27 9 26 27 1 15 33 1 15 33 1 15 33 42 43 44 42 43 44 42 43 44 10 16 25 10 16 25 10 16 25 8 28 29 8 28 29 8 28 29 14 18 30 14 18 30 14 18 30 19 40 41 19 40 41 19 40 41 6 28 29 6 28 29 6 28 29 11 36 37 11 36 37 11 36 37 20 45 46 20 45 46 20 45 46 10 36 37 10 36 37 10 36 37 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 20 21 47 20 21 47 20 21 47 2 19 2 19 2 19 2 18 2 18 2 18 49 50 51 49 50 51 49 50 -178.0609 64.2237 -58.6876 59.6692 -177.2578 -58.1627 -177.1589 -54.0859 65.0091 -56.2249 66.8481 -174.0569 -61.5596 177.7389 61.749 166.9134 46.212 -69.778 54.3426 -66.3589 177.6512 -159.1045 79.5348 -39.8019 -31.893 -153.2537 87.4096 80.2502 -41.1105 -160.4473 -179.0237 -52.5159 64.6683 56.7329 -176.7593 -59.5751 -60.8326 65.6751 -177.1406 -178.6963 59.1967 -57.5534 -56.6214 -178.7285 64.5215 61.4237 -60.6834 -177.4334 55.6947 -64.5439 178.2496 165.9129 45.6743 -71.5323 -69.4162 170.3453 53.1387 -166.0856 -42.6406 74.0448 78.5055 -158.0495 -41.3641 -46.8448 76.6002 -166.7144 170.3737 -69.5809 51.5076 -67.6276 52.4178 173.5063 60.3852 -179.5695 -58.481 -55.6525 -179.1046 61.7607 178.2496 54.7975 -64.3373 60.1856 -63.2665 177.5988 50.366 -72.5511 171.6006 175.7794 52.8623 -62.986 -66.2584 170.8245 54.9762 54.8825 179.4264 -62.98 -179.8548 -55.3109 62.2826 -62.5069 62.0369 179.6305 179.9617 58.2055 -59.1561 55.985 -65.7712 176.8673 -61.1361 177.1077 59.7462 -52.3314 70.1612 -174.3829 67.874 -169.6334 -54.1775 -175.318 -52.8254 62.6305 -54.7845 -177.3661 66.1009 -179.6277 57.7908 -58.7423 62.7498 -59.8317 -176.3647 54.2613 -65.6052 175.9004 179.3934 59.5269 -58.9676 -62.9921 177.1414 58.6469 55.6483 177.8342 -65.0002 177.7238 -60.0904 57.0753 -65.2838 56.902 174.0677 145.2998 26.0173 -92.5129 23.9606 -95.3219 146.1479 -91.9472 148.7704 30.2401 4.9064 122.5197 -117.144 126.0111 -116.3756 3.9607 -114.2502 3.3631 123.6994 -53.39 -179.3975 60.7342 68.5952 -57.4123 -177.2806 -176.0577 57.9349 -61.9335 124.6254 -53.6771 -115.814 65.8835 1.8936 -176.4089 -126.1849 52.108 -0.3157 177.9772 119.3893 -62.3179 -179.0626 -58.195 62.0867 56.7541 177.6218 -62.0966 -60.9376 59.9301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:21,17,14,11,13,15,9,8,16,18,19,10,6,4,7,3,20,12,5,2,1/CRV:17.3,20.1/rA:51OO1CCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s6s8;s7;s4;s1s5;s3;s10s11;s12s13;s7;s5;s10;s16;s2s18s19;s19;s3;s4;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7676888 0.1544396 0.1353917 -9.90252 -9.89768 -9.89649 -9.89438 -9.89245 -9.89179 -9.89083 -9.88920 -9.88809 -9.88634 -9.88483 -9.88473 -9.88395 -9.88082 -9.87276 -9.86413 -0.97157 -0.93401 -0.78727 -0.76697 -0.72935 -0.71589 -0.69448 -0.67700 -0.65175 -0.64074 -0.60883 -0.60402 -0.59718 -0.55026 -0.54980 -0.53389 -0.51369 -0.50423 -0.50219 -0.46922 -0.46219 -0.44953 -0.43203 -0.42131 -0.41792 -0.40730 -0.40173 -0.39638 -0.38707 -0.38066 -0.37845 -0.36482 -0.36145 -0.35578 -0.35151 -0.34361 -0.33857 -0.32991 -0.32703 -0.32562 -0.32039 -0.31210 -0.30803 -0.30309 -0.30040 -0.29697 -0.29343 -0.29086 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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 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-0.00400 0.03042 -0.01030 0.00506 0.00255 0.00875 -0.00561 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 3.9498 0.4781 0.2493 3.9864 -148.9800 -129.6416 -126.1589 7.0885 11.6968 -1.6455 -14.0532 5.2853 8.7680 7.0885 11.6968 -1.6455 280.1888 8.9912 9.7815 -18.7134 -10.7945 6.4471 -8.3059 2.7822 3.1931 -6.7176 -8852.1433 -1749.2422 -454.7702 49.5054 330.7425 -63.3777 11.5759 7.7762 1.2499 -1707.0395 -1438.2650 -366.1768 -48.6834 6.3371 -16.6339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,17,14,11,13,15,9,8,16,18,19,10,6,4,7,3,20,12,5,2,1/CRV:17.3,20.1/rA:51OO1CCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s6s8;s7;s4;s1s5;s3;s10s11;s12s13;s7;s5;s10;s16;s2s18s19;s19;s3;s4;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7491200 0.1509861 0.1321942 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= 262 262 262 262 262 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 17391 NPrTT= 86436 LenC2= 15434 LenP2D= 49101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.21D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -890.743730368271 -890.935115712407 -0.191385344137 -891.200719379716 -0.265603667308 -891.219178856753 -0.018459477037 -891.262983465652 -0.043804608900 -891.264601883727 -0.001618418074 -891.264663577188 -0.000061693461 -891.264676579790 -0.000013002602 -891.265631506059 -0.000954926269 -891.265632819726 -0.000001313667 -891.265632517892 0.000000301834 -891.265633064101 -0.000000546209 -891.265633098099 -0.000000033998 -891.265633099188 -0.000000001089 -891.265633099264 -0.000000000076 -891.265633099265 -0.000000000001 -891.265633099 16 8.873157058746e+02 -5.741958831955e+03 2.129367040259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441117. IVT= 240592 IEndB= 240592 NGot= 939524096 MDV= 270034100 LenX= 270034100 LenY= 269960759 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55395866e+00 1.88113749e-01 9.80847739e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006658114 -0.018495570 -0.014314291 -0.071387695 0.008901598 0.029158221 0.000375891 -0.002786345 -0.005490038 0.001940885 0.001833558 0.010040858 0.003912276 0.002910592 0.019205310 -0.001182983 0.000101175 -0.008939079 0.001814920 -0.000580618 0.011429509 0.003891078 -0.006680247 -0.002738982 -0.002340930 -0.006574819 0.002621624 0.001217148 0.002094479 -0.007660691 0.002324917 0.004617923 -0.005498610 -0.006050733 0.001499407 -0.005222065 -0.002908334 0.007680840 -0.000035134 -0.000916437 0.005520670 0.005626359 0.003879572 0.005028473 0.003703033 0.006384490 -0.004103741 -0.006805072 0.003178713 -0.001015193 -0.004158355 -0.001156549 0.010540241 0.002027637 -0.004121089 -0.007153359 0.000380005 0.057042010 -0.005202172 -0.030164493 -0.008799770 -0.001805383 -0.002008712 0.000558729 -0.002042695 -0.004198605 -0.000366855 0.000671975 0.003756228 -0.000040213 0.001334085 -0.001984874 -0.000141104 0.000550441 0.001451937 -0.000321387 0.002619646 0.003201188 -0.000081015 -0.001386745 -0.001017163 -0.001676021 0.000292177 -0.000015285 0.001698984 -0.000121851 0.000275901 0.001182845 -0.001103529 -0.003802624 0.001079939 0.000645715 -0.000906826 -0.000786228 -0.001766734 0.002721350 -0.006504965 0.003178778 0.004514898 -0.000944256 0.002782055 0.001262816 -0.000973947 0.000008076 -0.002560755 -0.001812624 0.001227067 0.000849984 -0.000060464 -0.002409810 -0.002179862 0.000767211 -0.002097844 -0.001495569 0.001633535 0.001354297 0.003807868 -0.000818558 0.002398373 0.001687046 -0.002943439 0.000935452 -0.001301382 0.000370920 -0.001346980 0.000915262 -0.004791145 0.000400579 -0.002895920 0.002425844 0.005368522 -0.003220639 0.003402428 -0.002972673 -0.002055449 -0.001287886 -0.003097095 0.000826840 0.001945815 0.002310027 0.004770226 0.012805504 0.000648113 0.004803494 -0.002877005 -0.000036916 -0.001356663 0.003706484 -0.006101891 -0.002123206 0.001093379 0.001427875 0.005112746 0.071387695 0.009268698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.278431169752 -891.278445113572 -0.000013943820 -891.278444960817 0.000000152755 -891.278445193763 -0.000000232946 -891.278445227144 -0.000000033381 -891.278445230751 -0.000000003607 -891.278445230873 -0.000000000122 -891.278445230888 -0.000000000015 -891.278445231 8 8.865619575566e+02 -5.705443380266e+03 2.111478345722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441117. IVT= 240592 IEndB= 240592 NGot= 939524096 MDV= 270034100 LenX= 270034100 LenY= 269960759 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.755404 -18.747620 -9.977977 -9.942848 -9.908925 -9.907066 -9.902937 -9.901376 -9.899198 -9.898073 -9.898035 -9.895513 -9.893638 -9.892989 -9.891737 -9.891235 -9.889962 -9.888216 -9.884982 -9.878366 -9.870726 -0.941666 -0.922720 -0.785272 -0.766279 -0.728387 -0.713539 -0.693043 -0.675395 -0.652936 -0.639633 -0.609348 -0.604985 -0.599464 -0.552071 -0.549382 -0.534126 -0.513423 -0.503938 -0.502101 -0.469003 -0.462768 -0.448052 -0.429832 -0.420481 -0.415481 -0.404554 -0.398324 -0.393725 -0.387116 -0.382463 -0.376138 -0.364817 -0.361116 -0.357304 -0.349792 -0.344975 -0.336896 -0.329639 -0.328721 -0.326364 -0.320157 -0.311892 -0.307553 -0.304556 -0.301157 -0.296458 -0.294081 -0.292112 -0.285896 -0.283757 -0.277618 -0.273714 -0.268375 -0.263378 -0.258515 -0.242602 -0.233879 -0.212702 -0.188172 -0.057733 0.036475 0.070435 0.072011 0.079220 0.083831 0.090550 0.092253 0.094117 0.102839 0.109032 0.113227 0.118265 0.124563 0.128051 0.131143 0.132172 0.134680 0.140851 0.143630 0.149358 0.153579 0.157646 0.159383 0.162338 0.164424 0.167092 0.170582 0.174616 0.182067 0.184567 0.187560 0.191431 0.192531 0.196085 0.201413 0.202557 0.208181 0.215608 0.217974 0.221010 0.222209 0.231718 0.233749 0.236524 0.245123 0.247740 0.248684 0.258700 0.266642 0.270979 0.279871 0.281587 0.294837 0.296058 0.300337 0.304118 0.310287 0.314209 0.318077 0.329697 0.341596 0.344449 0.346446 0.354173 0.357357 0.365621 0.372348 0.381629 0.385696 0.387999 0.395641 0.401724 0.406454 0.410194 0.420899 0.427109 0.441808 0.444373 0.455023 0.457602 0.464639 0.470312 0.472854 0.489287 0.492823 0.497785 0.508016 0.517852 0.520291 0.525120 0.540727 0.544185 0.554909 0.559435 0.564064 0.577984 0.582403 0.586658 0.605214 0.617769 0.625590 0.639772 0.659359 0.687904 0.705524 0.721821 0.756887 0.766167 0.785818 0.790173 0.811203 0.826630 0.831685 0.861719 0.874830 0.875580 0.890201 0.904766 0.915647 0.920271 0.924312 0.939628 0.961690 0.968624 0.977832 0.983451 0.987372 1.004037 1.024646 1.029140 1.042208 1.051698 1.058136 1.072176 1.085330 1.090387 1.092133 1.102739 1.116642 1.123291 1.132943 1.138402 1.151034 1.161406 1.175270 1.181365 1.189745 1.206543 1.221644 1.236694 1.246638 1.259201 1.271512 1.273657 1.305434 1.327477 1.339682 1.363464 1.390109 1.452970 1.476547 1.506721 1.531981 1.547126 1.657862 1.664055 1.696535 1.807922 22.415942 22.491839 22.557589 22.578236 22.604090 22.613003 22.616034 22.638615 22.647698 22.663294 22.676889 22.679510 22.698206 22.706338 22.710345 22.726635 22.745569 22.756479 22.768084 41.543623 41.562788 29.117874 29.117035 15.955871 15.959326 15.956869 15.958170 15.957608 15.957947 15.957925 15.954731 15.956728 15.957096 15.956445 15.957071 15.957350 15.957492 15.956874 15.957178 15.956923 15.956741 15.955807 2.636227 2.527409 1.295109 1.352270 1.397030 1.347532 1.398559 1.431820 1.504363 1.440527 1.540174 1.442997 1.361668 1.435925 1.343131 1.403599 1.424868 1.079775 1.375320 1.175380 1.411826 1.371418 0.985798 1.148570 1.006776 1.146235 1.059606 1.085069 1.222340 1.244073 1.348511 1.313237 1.093606 1.213162 1.390343 1.355815 1.190172 1.153977 1.163437 1.195667 1.393500 1.334426 1.270309 1.415709 1.319846 1.375360 1.472704 1.319825 1.286031 1.409774 1.228473 1.260791 1.390783 1.202871 1.596589 1.587028 1.509733 2.192667 2.282180 2.047467 1.406716 1.128257 1.081490 1.050439 1.091017 1.153420 1.175494 1.166378 1.128501 1.194444 1.237996 1.107358 1.226585 1.089009 1.224858 1.194255 1.158605 1.233879 1.235015 1.189801 1.278288 1.364470 1.143251 1.324199 1.491569 1.471105 1.178250 1.252935 1.231903 1.241763 1.296096 1.425256 1.334871 1.181875 1.355909 1.300835 1.395240 1.354547 1.472577 1.384533 1.392902 1.574213 1.319843 1.605631 1.460056 1.664178 1.430752 1.464290 1.619256 1.533956 1.689633 1.509113 1.606788 1.511416 1.437236 1.645086 1.647835 1.720754 1.529896 1.915307 1.669351 1.793045 1.787267 2.021529 1.629950 1.833733 2.223684 1.541820 1.891776 1.954900 1.720025 2.063814 1.978257 2.028769 1.959329 2.451487 2.375438 2.523875 2.446086 2.040494 1.966822 1.980025 2.147356 2.039974 2.164779 2.097766 2.319440 2.417403 2.264289 2.277196 2.277781 2.084641 2.106914 2.190862 1.935709 2.046594 2.134169 1.892341 2.137602 2.069616 2.185329 2.041259 2.106703 2.077460 2.203292 2.181389 2.229737 2.347268 2.214054 2.348564 2.494198 2.464270 2.544006 2.441168 2.708944 2.538615 2.750935 2.700599 2.800933 2.887946 2.986636 2.766100 2.965756 3.013413 2.996877 2.987002 2.871318 2.945508 2.981276 2.904932 2.728400 3.000389 2.981168 2.858854 2.827692 2.781296 2.914822 2.665877 2.744785 2.757610 2.753038 2.734306 2.892791 2.681776 2.755929 2.682041 2.790934 2.776044 2.782839 2.815290 2.647712 2.741148 2.760635 2.825740 2.756882 2.961420 2.861865 2.864987 2.787997 3.044204 3.055866 3.020434 3.185680 3.082113 4.179431 3.494900 4.055273 4.942339 57.420619 57.419185 57.418569 57.414926 57.413022 57.405809 57.415541 57.402679 57.401698 57.390060 57.386571 57.396824 57.368228 57.383431 57.390622 57.392539 57.392485 57.393196 57.394432 105.844783 105.844791 8.865619575566D+02 PT5200.300S 2017-12-15T01:48:59.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13228 0.85951 0.94064 0.90711 0.99344 1.25970 1.21374 0.21174 0.48426 0.44889 1.13245 0.85921 0.97508 0.83513 1.08603 1.35240 0.96770 0.21106 0.41809 0.32246 1.17433 0.81391 0.71580 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13234 0.85943 0.94466 0.91526 1.00138 1.20273 1.23513 0.23550 0.46487 0.45788 1.13255 0.85915 0.97828 0.85846 1.04360 1.35011 0.97146 0.24589 0.43386 0.32283 1.17433 0.81391 0.71543 0.62812 0.87104 0.85242 0.89106 0.04490 0.03754 0.13256 1.17431 0.81395 0.71898 0.59353 0.86566 0.85946 0.89514 0.01848 0.04208 0.12645 1.17436 0.81389 0.72177 0.50696 0.85501 0.86626 0.85487 -0.06802 -0.03790 -0.09732 1.17435 0.81397 0.71842 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0.17969 0.22116 1.17431 0.81403 0.72405 0.57141 0.86911 0.86327 0.89861 0.03269 0.03903 0.14416 1.17470 0.81374 0.79210 0.37320 0.81189 0.93454 0.68260 0.05905 0.06975 0.13322 1.17423 0.81432 0.72367 0.70989 0.90866 0.88218 0.92058 0.18988 0.18354 0.22872 0.51614 0.26758 0.51702 0.24686 0.51455 0.27460 0.51454 0.27588 0.51397 0.29396 0.51354 0.26176 0.51525 0.27035 0.51724 0.27145 0.51536 0.25207 0.51621 0.26842 0.51370 0.27999 0.51822 0.28096 0.51688 0.27134 0.51558 0.25573 0.51430 0.27952 0.51328 0.28758 0.51129 0.26149 0.51576 0.28530 0.51217 0.27357 0.51661 0.25814 0.50799 0.23419 0.51473 0.27207 0.51382 0.26411 0.50764 0.26723 0.50969 0.25227 0.51045 0.27130 0.49022 0.17251 0.50910 0.25653 0.51085 0.28370 0.50891 0.26629 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.449198 -0.196171 -0.161320 -0.108048 0.410117 -0.084497 -0.116406 -0.522063 -0.532355 -0.053456 -0.503726 -0.195539 -0.552405 -0.478427 -0.457498 -0.519221 -0.822066 -0.604771 -0.130683 0.155205 -0.735663 0.216273 0.236114 0.210857 0.209575 0.192071 0.224700 0.214398 0.211307 0.232573 0.215368 0.206314 0.200820 0.211776 0.228687 0.206181 0.199133 0.227221 0.198941 0.214254 0.225248 0.257817 0.213204 0.222071 0.225131 0.238040 0.218242 0.337266 0.234367 0.205449 0.224792 0.00000 1.51832807e+00 2.57545044e-01 -6.99845648e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8592 0.6546 -0.1779 3.9184 -151.5887 -129.8424 -126.6190 8.4343 14.8026 -1.6631 -15.5720 6.1743 9.3977 8.4343 14.8026 -1.6631 267.6374 11.1722 3.8660 -22.4490 -6.0987 -4.5695 -0.3029 1.9473 1.2599 -5.3385 -9158.2241 -1787.4109 -456.5413 89.2149 508.7202 -51.9424 13.7747 30.7298 -0.6252 -1759.7699 -1476.4234 -373.4279 -61.2928 13.9150 -15.0254 0 -891.2784452 6.999E-9 2.928E-5 -11.5773887,4.5904128,6.986976,6.270724,11.0053441,-1.2364684 C01 [X(C19H30O2)] 1.5183281 0.257545 -0.0699846 @ 0.000029464 -0.000049570 -0.000061372 -0.000045086 -0.000021196 -0.000013936 0.000010461 0.000035604 -0.000040967 -0.000011764 0.000012577 0.000051966 0.000008604 0.000037473 -0.000017121 -0.000040600 0.000009518 -0.000037869 0.000022627 -0.000001391 0.000035374 0.000005043 -0.000026405 0.000009972 0.000015910 -0.000010802 0.000053127 -0.000015909 -0.000022012 -0.000045651 0.000024263 -0.000004512 -0.000020322 -0.000112578 0.000054825 0.000105388 -0.000029903 0.000001088 0.000085340 -0.000030455 0.000009769 -0.000020071 0.000040628 0.000051499 -0.000107925 -0.000003445 -0.000007761 -0.000018327 0.000041081 0.000030602 -0.000013322 -0.000026307 0.000010383 -0.000005618 0.000008075 -0.000060195 0.000018495 0.000060391 -0.000012204 -0.000009554 -0.000016689 -0.000026123 0.000003026 -0.000004269 0.000013872 0.000034551 0.000008743 -0.000010359 -0.000029341 -0.000002485 0.000004085 0.000009086 0.000000969 -0.000013860 -0.000013507 -0.000009347 0.000013286 0.000006687 0.000011151 0.000019884 0.000020349 -0.000002649 -0.000000692 0.000014108 0.000025363 0.000004787 0.000001675 -0.000007606 -0.000005655 0.000000109 -0.000021112 -0.000007003 -0.000009258 -0.000017967 0.000004437 -0.000008940 0.000007685 0.000033765 0.000008312 0.000002600 0.000018463 -0.000030439 -0.000022241 -0.000001465 -0.000021532 -0.000009771 -0.000019209 -0.000021727 -0.000003928 -0.000013899 -0.000012439 -0.000019774 0.000049216 0.000038747 -0.000025548 0.000017579 0.000045368 0.000004276 -0.000004192 -0.000006053 0.000002866 -0.000005971 0.000003251 0.000019454 0.000010491 0.000028932 0.000029349 -0.000005687 0.000029266 0.000009808 -0.000005784 0.000012416 0.000002143 -0.000034804 -0.000026104 -0.000002902 -0.000038539 -0.000024258 0.000011381 -0.000017108 -0.000027105 0.000021517 0.000043509 0.000056554 0.000025676 -0.000027457 -0.000012726 0.000017371 -0.000015827 0.000003486 0.000015435 -0.000017030 -0.000020102 260.20209999999986 AuxInfo=1/0/N:21,17,14,11,13,15,9,8,16,18,19,10,6,4,7,3,20,12,5,2,1/CRV:17.3,20.1/rA:51OO1CCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s6s8;s7;s4;s1s5;s3;s10s11;s12s13;s7;s5;s10;s16;s2s18s19;s19;s3;s4;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000232989 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,17,14,11,13,15,9,8,16,18,19,10,6,4,7,3,20,12,5,2,1/CRV:17.3,20.1/rA:51OO1CCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s6s8;s7;s4;s1s5;s3;s10s11;s12s13;s7;s5;s10;s16;s2s18s19;s19;s3;s4;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13513.inp" -scrdir="/scratch/" chk=000232989-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 000232989 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000035 0.005609 0.001343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.751745e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1816.1246640403 270 624 270 80 80 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 51 51 51 1.00e+00 60 F C19H30O2 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 0 260.20209999999986 AuxInfo=1/0/N:21,17,14,11,13,15,9,8,16,18,19,10,6,4,7,3,20,12,5,2,1/CRV:17.3,20.1/rA:51OO1CCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s6s8;s7;s4;s1s5;s3;s10s11;s12s13;s7;s5;s10;s16;s2s18s19;s19;s3;s4;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7491200 0.1509861 0.1321942 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= 17391 NPrTT= 86436 LenC2= 15434 LenP2D= 49101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.21D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 262 262 262 262 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -890.779327558954 -890.959473044140 -0.180145485186 -891.176106941539 -0.216633897399 -890.234319857559 0.941787083980 -891.163941951323 -0.929622093764 -891.276777232788 -0.112835281465 -891.277052143185 -0.000274910397 -891.277233449823 -0.000181306638 -891.277242008094 -0.000008558270 -891.278396691864 -0.001154683770 -891.278398777801 -0.000002085937 -891.278398029993 0.000000747808 -891.278399066913 -0.000001036919 -891.278399102507 -0.000000035594 -891.278399105062 -0.000000002556 -891.278399105135 -0.000000000073 -891.278399105158 -0.000000000022 -891.278399105 17 8.865621941608e+02 -5.705443757991e+03 2.111478500685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441573. IVT= 241048 IEndB= 241048 NGot= 939524096 MDV= 270033644 LenX= 270033644 LenY= 269960303 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679215285. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 2.11D+02 3.08D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 4.77D+01 1.58D+00. 153 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 4.71D-02 1.46D-02. 153 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.92D-05 2.42D-04. 65 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.10D-09 1.56D-06. 3 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 3.93D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 680 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.405 -2.096 191.772 -1.565 -0.413 154.946 345.879 5.846 308.326 -14.428 -5.240 305.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6267.300S 2017-12-15T02:28:56.000+01:00 -18.75540 -18.74762 -9.97798 -9.94285 -9.90892 -9.90706 -9.90293 -9.90137 -9.89919 -9.89807 -9.89803 -9.89551 -9.89364 -9.89299 -9.89174 -9.89123 -9.88996 -9.88821 -9.88498 -9.87836 -9.87073 -0.94167 -0.92272 -0.78527 -0.76628 -0.72839 -0.71354 -0.69304 -0.67539 -0.65294 -0.63963 -0.60935 -0.60498 -0.59946 -0.55207 -0.54938 -0.53412 -0.51342 -0.50394 -0.50210 -0.46900 -0.46277 -0.44805 -0.42983 -0.42048 -0.41548 -0.40455 -0.39832 -0.39372 -0.38712 -0.38246 -0.37614 -0.36482 -0.36111 -0.35730 -0.34979 -0.34497 -0.33690 -0.32964 -0.32872 -0.32636 -0.32016 -0.31189 -0.30755 -0.30455 -0.30116 -0.29646 -0.29408 -0.29211 -0.28590 -0.28376 -0.27762 -0.27371 -0.26837 -0.26338 -0.25851 -0.24260 -0.23388 -0.21270 -0.18817 -0.05773 0.03647 0.07044 0.07201 0.07922 0.08383 0.09055 0.09226 0.09412 0.10284 0.10904 0.11323 0.11827 0.12457 0.12805 0.13115 0.13218 0.13468 0.14085 0.14363 0.14936 0.15358 0.15765 0.15938 0.16234 0.16443 0.16709 0.17058 0.17462 0.18207 0.18457 0.18756 0.19143 0.19253 0.19609 0.20141 0.20256 0.20818 0.21561 0.21798 0.22101 0.22221 0.23172 0.23375 0.23653 0.24513 0.24774 0.24869 0.25870 0.26664 0.27098 0.27987 0.28159 0.29484 0.29606 0.30034 0.30412 0.31029 0.31421 0.31808 0.32970 0.34160 0.34445 0.34645 0.35417 0.35736 0.36562 0.37235 0.38163 0.38570 0.38800 0.39564 0.40173 0.40646 0.41020 0.42090 0.42711 0.44181 0.44437 0.45502 0.45760 0.46464 0.47032 0.47286 0.48929 0.49283 0.49779 0.50802 0.51786 0.52029 0.52513 0.54073 0.54419 0.55491 0.55944 0.56407 0.57799 0.58241 0.58666 0.60522 0.61777 0.62560 0.63978 0.65936 0.68790 0.70553 0.72183 0.75690 0.76617 0.78582 0.79018 0.81121 0.82664 0.83169 0.86173 0.87483 0.87558 0.89020 0.90477 0.91565 0.92027 0.92431 0.93963 0.96169 0.96863 0.97784 0.98345 0.98738 1.00404 1.02465 1.02914 1.04221 1.05170 1.05814 1.07218 1.08533 1.09039 1.09215 1.10274 1.11664 1.12329 1.13294 1.13841 1.15103 1.16141 1.17527 1.18137 1.18974 1.20655 1.22164 1.23670 1.24664 1.25920 1.27151 1.27366 1.30543 1.32748 1.33968 1.36346 1.39011 1.45297 1.47655 1.50672 1.53198 1.54713 1.65786 1.66406 1.69653 1.80792 22.41594 22.49184 22.55759 22.57824 22.60409 22.61300 22.61604 22.63862 22.64770 22.66330 22.67689 22.67951 22.69821 22.70634 22.71035 22.72664 22.74557 22.75648 22.76809 41.54362 41.56279 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.449191 -0.196163 -0.161276 -0.107991 0.410106 -0.084448 -0.116308 -0.522052 -0.532384 -0.053442 -0.503728 -0.195582 -0.552436 -0.478446 -0.457443 -0.519263 -0.822060 -0.604770 -0.130611 0.155164 -0.735667 0.216262 0.236085 0.210820 0.209536 0.192056 0.224699 0.214395 0.211303 0.232564 0.215362 0.206300 0.200834 0.211777 0.228692 0.206187 0.199133 0.227212 0.198934 0.214247 0.225248 0.257815 0.213200 0.222073 0.225125 0.238044 0.218218 0.337266 0.234364 0.205449 0.224791 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 O O C C C C C C C C C C C C C C C C C C C -0.111924 -0.196163 0.054986 0.128094 0.410106 0.126371 0.093228 -0.105298 -0.106685 0.179123 -0.082065 0.005252 -0.111966 -0.073126 -0.031297 -0.079769 -0.128972 -0.141601 0.087606 0.155164 -0.071063 0.00000 -1.52079858e+00 2.45360959e-01 5.96565601e-02 2.50405071e+02 -2.09631465e+00 1.91772251e+02 -1.56478764e+00 -4.12698796e-01 1.54945908e+02 -15.6969 -7.9652 -0.0009 -0.0005 0.0001 13.7000 37.2555 43.9710 76.5749 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0792 43.9086 76.5530 101.6247 109.0391 118.1247 133.5160 165.4627 175.6537 204.9293 211.2591 228.5382 229.7066 253.1410 262.3176 266.6584 289.1068 294.6873 327.2906 349.9812 351.7174 362.4405 377.4178 412.1891 426.5330 430.0696 459.3425 481.3906 503.3974 534.9802 545.7382 557.3155 592.5632 609.2840 640.9228 688.0214 714.3507 726.1269 794.6405 812.0360 826.5077 834.5017 852.7709 879.2411 890.9164 904.9026 914.4990 936.7636 945.9315 953.1717 979.6634 984.4851 994.9288 1006.5642 1013.8329 1021.0876 1031.2158 1039.1109 1045.2632 1064.8954 1066.4127 1079.4352 1089.4402 1096.5387 1102.1460 1112.6453 1129.0095 1133.8245 1143.1184 1148.1573 1159.2157 1170.0204 1173.5371 1175.6989 1194.9433 1211.1060 1218.8946 1219.9303 1235.2204 1243.0501 1250.2067 1259.9378 1265.3684 1268.2130 1278.2494 1283.7560 1289.6700 1299.9489 1304.5900 1309.6964 1314.1116 1318.3066 1322.1819 1326.7534 1334.0592 1337.0062 1340.8839 1343.5901 1350.8564 1356.6056 1369.2169 1380.3349 1391.3381 1396.5443 1442.4787 1459.0345 1462.3467 1463.4561 1465.3345 1467.2801 1468.6894 1470.9062 1474.7449 1475.2291 1489.3288 1494.8701 1628.7221 2902.6151 2907.5493 2918.2858 2927.1486 2936.6922 2940.3782 2946.2632 2955.8706 2956.9697 2958.4717 2963.9790 2968.3485 2969.9126 2988.1517 2991.6232 2993.7381 3005.5951 3018.5161 3026.6843 3028.0782 3034.0557 3045.8152 3045.8521 3060.9193 3069.0878 3081.2840 3082.4647 3093.4929 3094.3432 3572.7638 4.7177 3.7432 4.9835 3.0582 4.1271 2.1313 1.9618 1.1160 1.5706 2.5266 2.8906 2.0124 2.7585 1.2302 2.4084 2.7910 2.6100 2.9585 2.6473 3.4373 2.9060 2.7125 2.3676 3.8201 3.3814 2.9755 2.6306 2.6187 3.3852 3.1275 2.6891 3.1235 2.5344 2.8251 3.4067 3.2927 2.2253 2.5384 2.2102 2.3042 1.9397 1.5790 1.9220 1.6927 1.7667 1.7685 1.9483 1.9271 2.0807 1.9643 2.4801 2.3475 1.8106 1.8645 2.1703 1.8691 3.3724 1.9915 1.9993 1.7449 2.1943 1.9191 2.6716 2.1991 1.5081 1.6558 2.4358 2.1062 2.0253 2.2193 1.6368 1.5954 1.4815 1.7256 1.8759 1.3990 1.7204 1.3441 1.3242 1.4039 1.4054 1.3449 1.2967 1.4257 1.3142 1.3711 1.3345 1.3929 1.2923 1.3092 1.4651 1.4294 1.3908 1.4914 1.3859 1.4822 1.7571 1.5547 1.4504 1.6597 1.5750 1.3214 1.2106 1.3311 1.0935 1.0744 1.0648 1.0831 1.0798 1.0830 1.0708 1.0705 1.0811 1.0752 1.0800 1.0634 9.4491 1.0808 1.0784 1.0820 1.0843 1.0791 1.0817 1.0758 1.0655 1.0648 1.0678 1.0642 1.0653 1.0636 1.0362 1.0587 1.0376 1.0625 1.0963 1.1007 1.0950 1.1011 1.0977 1.1014 1.0970 1.1040 1.0985 1.0999 1.0990 1.0990 1.0662 0.0038 0.0043 0.0172 0.0186 0.0289 0.0175 0.0206 0.0180 0.0286 0.0625 0.0760 0.0619 0.0858 0.0464 0.0976 0.1169 0.1285 0.1514 0.1671 0.2481 0.2118 0.2099 0.1987 0.3824 0.3625 0.3243 0.3270 0.3575 0.5054 0.5274 0.4719 0.5716 0.5243 0.6179 0.8245 0.9183 0.6691 0.7886 0.8223 0.8952 0.7807 0.6479 0.8235 0.7710 0.8262 0.8532 0.9600 0.9963 1.0969 1.0515 1.4024 1.3405 1.0560 1.1130 1.3143 1.1482 2.1129 1.2669 1.2870 1.1658 1.4702 1.3175 1.8682 1.5579 1.0793 1.2077 1.8293 1.5953 1.5593 1.7237 1.2959 1.2868 1.2021 1.4053 1.5782 1.2090 1.5060 1.1786 1.1904 1.2781 1.2942 1.2579 1.2233 1.3510 1.2651 1.3313 1.3078 1.3869 1.2958 1.3231 1.4907 1.4636 1.4325 1.5467 1.4532 1.5610 1.8614 1.6536 1.5594 1.7997 1.7397 1.4833 1.3807 1.5296 1.3405 1.3476 1.3416 1.3667 1.3660 1.3738 1.3609 1.3646 1.3853 1.3787 1.4114 1.4001 14.7684 5.3651 5.3714 5.4290 5.4736 5.4831 5.5099 5.5021 5.4848 5.4854 5.5064 5.5082 5.5303 5.5275 5.4515 5.5825 5.4788 5.6552 5.8851 5.9411 5.9156 5.9721 5.9998 6.0202 6.0555 6.1266 6.1450 6.1575 6.1964 6.1998 8.0189 1.2549 1.9612 1.7751 0.4848 0.5204 0.7217 0.1613 0.1516 0.7667 8.0493 0.1287 10.9176 1.6863 101.8264 13.4839 5.7049 0.7451 8.1086 0.9560 2.8819 1.7915 3.8185 2.2525 0.3686 0.9891 0.4935 0.3753 0.6215 4.2280 0.1997 0.6608 2.7335 5.5838 1.5687 0.2411 3.7141 3.5295 4.8695 1.2620 0.8465 3.8359 5.6468 3.3834 6.2843 5.1001 3.6972 2.5363 2.7917 8.6215 5.5102 3.7348 80.1171 12.4244 6.8802 2.9900 16.7047 11.3025 5.7037 8.1697 9.3940 8.7904 3.1929 7.2356 5.5346 1.7925 3.8122 5.6684 0.9381 4.6085 2.3029 11.8894 12.7019 1.6326 8.6960 48.5170 3.2420 1.9229 5.0937 0.2957 1.6610 6.2860 4.5541 4.0322 2.9653 2.4094 2.4274 2.7111 2.8538 2.7019 9.2837 1.9062 4.1680 3.7194 2.2133 1.0510 0.8001 5.1119 0.4700 1.2738 1.3750 1.3864 9.4209 20.6116 16.1534 9.1209 4.1714 3.0925 12.9456 10.9420 10.4958 4.2331 13.6190 6.6571 3.5305 10.1389 7.0738 189.2137 2.8027 1.0428 8.9121 48.5474 11.1927 4.8170 11.3562 37.5251 5.1312 65.9449 0.8872 54.0067 84.5943 31.2012 29.1021 29.4444 44.4006 52.1704 41.5984 40.0448 83.8734 14.2407 18.1308 25.7375 73.3110 32.7070 31.8119 28.1215 17.9738 3.3372 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.15 0.08 -0.01 0.25 -0.03 0.01 -0.03 0.00 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