Gaussian 09 GINC-KIMIK2071 CBGUSER 000287604 EM64L-G09RevD.01 15-Apr-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 282.2307999999998 0 1 AuxInfo=1/0/N:16,23,21,22,10,9,19,20,6,12,7,5,15,8,17,14,18,13,4,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,15.2,17.3,18.3,20.3,22.1,23.1/rA:48O1N1CCCCCCCCC3CC3CC3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s6s9;s1s3;s7;s11s12;s8;s13;s14;s2s14;s15;s18;s18;s19;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23899.inp" -scrdir="/scratch/" chk=000287604.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 000287604 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 14 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 11 17 4 5 8 11 6 7 24 9 25 26 10 27 28 12 29 30 14 31 32 10 33 34 35 36 13 13 37 38 15 16 17 39 18 40 41 42 43 19 20 21 44 22 45 23 46 23 47 48 1.2122 1.1552 1.5583 1.5441 1.5465 1.5432 1.5385 1.5369 1.1215 1.5328 1.1072 1.1088 1.535 1.106 1.1065 1.5336 1.1069 1.107 1.545 1.1101 1.11 1.5343 1.1079 1.1075 1.1073 1.1064 1.5042 1.4994 1.1107 1.1127 1.3406 1.5332 1.467 1.1295 1.4737 1.0984 1.0967 1.0982 1.0969 1.404 1.4037 1.397 1.0891 1.3974 1.0878 1.3989 1.0892 1.3985 1.089 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 8 3 3 3 6 6 7 3 3 3 9 9 25 4 4 4 10 10 27 4 4 4 12 12 29 3 3 3 14 14 31 5 5 5 10 10 33 6 6 6 9 9 35 1 1 3 7 7 7 13 13 37 11 11 12 8 8 8 16 16 17 13 13 18 14 14 14 41 41 42 15 15 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 8 11 8 11 11 6 7 24 7 24 24 9 25 26 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 14 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 3 13 13 13 37 38 37 38 38 12 15 15 16 17 39 17 39 39 18 40 40 41 42 43 42 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 108.0142 112.0693 108.0448 112.2257 109.9193 106.4843 110.9714 111.448 106.9581 111.8322 107.5417 107.8351 112.1864 110.369 109.2389 110.2223 109.9256 104.6244 110.507 109.9738 110.5114 109.8259 110.0171 105.9065 110.8067 110.6542 109.9968 110.1056 109.5459 105.6011 114.4131 108.6415 108.9523 110.1242 109.4185 104.8485 111.9881 110.0534 109.4246 109.9073 109.8485 105.409 111.6283 109.7879 109.8448 109.7312 109.7962 105.8909 122.0283 121.3996 116.5087 112.6246 109.658 110.0756 110.8364 108.3519 105.0101 116.2953 118.7957 124.8877 111.5452 110.2808 109.7467 109.1462 108.3935 107.6268 125.2875 120.5936 114.1139 111.1571 111.4098 112.0559 107.1555 107.7032 107.1118 119.5236 120.5483 119.9139 119.8522 119.9424 120.2051 119.8667 119.9419 120.1911 120.2361 119.8095 119.9543 120.2205 119.84 119.9395 119.9097 120.0305 120.0597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A94 A95 2 2 17 17 14 14 5 5 -1 -2 180.1868 estimate D2E/DX2|estimate D2E/DX2 179.9616 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 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 11 11 11 4 4 5 5 8 8 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 1 1 3 3 7 7 37 37 38 38 11 11 12 12 8 8 8 17 17 17 39 39 39 13 13 40 40 15 15 20 20 15 15 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 47 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 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 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 7 24 6 7 24 6 7 24 9 25 26 9 25 26 9 25 26 14 31 32 14 31 32 14 31 32 1 13 1 13 1 13 10 27 28 10 27 28 10 27 28 12 29 30 12 29 30 12 29 30 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 13 37 38 13 37 38 13 37 38 16 17 39 16 17 39 16 17 39 6 35 36 6 35 36 6 35 36 12 15 12 15 11 15 11 15 11 15 18 40 18 40 41 42 43 41 42 43 41 42 43 19 20 19 20 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 59.2352 -175.4207 -57.7867 -64.893 60.451 178.085 178.0993 -56.5566 61.0774 -57.0367 179.6226 65.114 66.9974 -56.3433 -170.8518 -174.7014 61.9579 -52.5507 -179.8824 56.6216 -57.069 58.3717 -65.1243 -178.815 -61.942 174.562 60.8714 -135.3048 47.5532 -17.6591 165.1989 104.1307 -73.0113 -58.9376 179.6479 63.0762 175.9342 54.5197 -62.052 57.7263 -63.6882 179.7401 60.549 -61.8787 -178.1759 -174.587 62.9853 -53.3119 -56.5542 -178.9819 64.721 54.8293 -67.7387 176.8793 178.2524 55.6843 -59.6976 -66.9298 170.5022 55.1203 54.7855 -67.1269 176.8197 176.2874 54.375 -61.6783 -67.5186 170.569 54.5156 -52.0571 -175.9805 68.9725 70.6895 -53.2339 -168.281 -173.5977 62.4789 -52.5681 143.0775 -95.4679 22.9338 -94.2268 27.2277 145.6294 20.5169 141.9715 -99.6268 -52.7601 69.185 -174.8223 69.891 -168.1639 -52.1712 -174.5674 -52.6223 63.3704 140.2459 -38.1592 -42.5928 139.0022 43.2806 -138.4234 166.5497 -15.1543 -78.7285 99.5675 -178.7857 2.0783 2.9576 -176.1785 -62.2564 178.3061 58.3151 175.6329 56.1954 -63.7956 58.6802 -60.7573 179.2517 -110.5035 70.8686 68.6817 -109.9462 -178.9073 1.2885 -0.2706 179.9252 178.6566 -1.1104 0.034 -179.7329 0.2989 -179.8166 -179.8975 -0.0129 0.1756 -179.7921 179.942 -0.0257 -0.09 179.8154 -179.9744 -0.069 -0.1483 179.9463 179.8193 -0.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15692 LenP2D= 49664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.38D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00288 0.00325 0.00440 0.00461 0.00499 0.00546 0.00689 0.00778 0.01273 0.01561 0.01751 0.01843 0.01965 0.02052 0.02085 0.02101 0.02105 0.02111 0.02114 0.02118 0.02159 0.02452 0.02786 0.02941 0.03440 0.03562 0.03893 0.04042 0.04100 0.04329 0.04474 0.04613 0.04727 0.04775 0.04791 0.04918 0.04983 0.05154 0.05409 0.05482 0.05655 0.05675 0.05878 0.06446 0.06782 0.07284 0.07689 0.07922 0.08009 0.08085 0.08103 0.08220 0.08327 0.08419 0.08787 0.09029 0.09248 0.09713 0.10830 0.11688 0.12117 0.12661 0.13860 0.14027 0.15398 0.15799 0.15962 0.15998 0.15998 0.16001 0.16009 0.16019 0.16035 0.16309 0.17896 0.18498 0.20788 0.21033 0.21602 0.21997 0.22579 0.22799 0.23051 0.23567 0.23866 0.25196 0.25819 0.26765 0.26980 0.27479 0.27913 0.27943 0.28410 0.28690 0.28845 0.29063 0.29097 0.29981 0.30806 0.31416 0.31904 0.32086 0.32286 0.32335 0.32608 0.32739 0.32750 0.32873 0.32882 0.32910 0.32936 0.32966 0.32983 0.33026 0.33120 0.33381 0.33887 0.33931 0.33970 0.34042 0.34142 0.34906 0.34925 0.34952 0.35026 0.35292 0.36252 0.39299 0.41517 0.42338 0.45406 0.45535 0.45838 0.47340 0.58362 0.81755 1.23617 RFO step: Lambda=-5.30078134D-07. 1 2 3 0.00135197 0.00000126 0.00000000 0.00000052 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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2.17143 2.05644 2.11642 2.07615 2.09052 2.10991 2.09371 2.07837 2.09603 2.09106 2.09605 2.10236 2.08779 2.09299 2.08436 2.09959 2.09911 3.16388 3.13260 0.97920 -3.04950 -1.02936 -1.17744 1.07705 3.09718 3.09644 -0.93226 1.08787 -0.95928 -3.12769 1.14925 1.19113 -0.97727 -2.98352 -3.07149 1.04329 -0.96295 3.09019 0.92945 -1.09567 0.96758 -1.19316 3.06491 -1.12023 3.00222 0.97711 -2.58292 0.65822 -0.48815 2.75300 1.61426 -1.42778 -0.99205 -3.10992 1.14444 3.04635 0.92849 -1.10034 1.01024 -1.10763 -3.13646 1.06098 -1.08844 -3.13228 -2.97923 1.15454 -0.88930 -0.94795 -3.09737 1.14198 0.95590 -1.18189 3.08251 3.12330 0.98551 -1.03327 -1.13884 3.00656 0.98778 0.94734 -1.15498 3.08871 3.05156 0.94924 -1.09026 -1.19682 2.98404 0.94455 -0.87917 -3.09700 1.17850 1.27178 -0.94605 -2.95373 -2.97255 1.09280 -0.91488 2.52945 -1.61197 0.44634 -1.59260 0.54916 2.60748 0.41088 2.55264 -1.67223 -0.92827 1.17016 -3.07019 1.21340 -2.97135 -0.92852 -3.04418 -0.94575 1.09708 2.71635 -0.34387 -0.52609 2.69688 0.62262 -2.61005 2.83326 -0.39941 -1.44177 1.60875 -3.10526 0.08051 0.12533 -2.97209 -1.07885 3.11597 1.01111 3.03959 0.95123 -1.15364 1.01020 -1.07816 3.10016 -2.57174 0.62254 0.52550 -2.56342 -3.13763 0.01961 -0.04517 3.11207 3.11753 0.02914 0.02868 -3.05971 0.02822 -3.12440 -3.12915 0.00142 0.00464 -3.12652 3.09349 -0.03767 0.00629 3.13075 -3.12424 0.00021 -0.02256 3.13617 3.10857 -0.01589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000030 0.006532 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.857570e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 14 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 11 17 4 5 8 11 6 7 24 9 25 26 10 27 28 12 29 30 14 31 32 10 33 34 35 36 13 13 37 38 15 16 17 39 18 40 41 42 43 19 20 21 44 22 45 23 46 23 47 48 1.2709 1.1942 1.571 1.5567 1.5786 1.549 1.5486 1.5423 1.1149 1.547 1.1034 1.1092 1.5466 1.1084 1.1087 1.5459 1.1071 1.1075 1.5674 1.1045 1.1058 1.5465 1.1069 1.1068 1.11 1.107 1.5133 1.5252 1.1002 1.1121 1.3755 1.5559 1.4788 1.109 1.4761 1.1017 1.1046 1.1035 1.1045 1.4267 1.4262 1.4098 1.0967 1.4103 1.0945 1.4146 1.0955 1.415 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 4 5 5 8 3 3 3 6 6 7 3 3 3 9 9 25 4 4 4 10 10 27 4 4 4 12 12 29 3 3 3 14 14 31 5 5 5 10 10 33 6 6 6 9 9 35 1 1 3 7 7 7 13 13 37 11 11 12 8 8 8 16 16 17 13 13 18 14 14 14 41 41 42 15 15 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 8 11 8 11 11 6 7 24 7 24 24 9 25 26 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 14 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 3 13 13 13 37 38 37 38 38 12 15 15 16 17 39 17 39 39 18 40 40 41 42 43 42 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 108.5146 111.2832 110.2065 111.9109 110.6634 104.234 112.1535 112.3364 105.5233 113.4193 106.1204 106.5933 112.8558 110.4204 107.885 110.5136 109.2592 105.608 111.2336 108.724 110.6378 110.0582 109.8656 106.1906 110.2862 110.9442 109.2931 110.7824 108.9633 106.4704 115.5641 109.3424 108.9927 109.3264 106.7703 106.4401 112.0081 110.1638 108.9066 109.7669 109.9656 105.8406 111.4056 108.8256 110.2599 109.2083 110.1983 106.8181 120.0226 121.2497 118.476 113.9554 110.9067 107.3652 111.7052 106.676 105.698 118.087 115.487 126.2369 111.3483 111.7563 108.8851 109.4229 108.3019 106.9685 131.0784 114.1701 114.7109 109.3468 111.2272 111.0297 108.3713 108.5492 108.2374 117.6994 124.4219 117.8146 121.2707 118.9483 119.7749 120.8917 119.9525 119.0876 120.0916 119.8132 120.0922 120.4597 119.6271 119.9107 119.4227 120.2997 120.2705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 A94 2 17 14 5 -1 181.2873 -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 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 11 11 11 4 4 5 5 8 8 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 1 1 3 3 7 7 37 37 38 38 11 11 12 12 8 8 8 17 17 17 39 39 39 13 13 40 40 15 15 20 20 15 15 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 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 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 7 24 6 7 24 6 7 24 9 25 26 9 25 26 9 25 26 14 31 32 14 31 32 14 31 32 1 13 1 13 1 13 10 27 28 10 27 28 10 27 28 12 29 30 12 29 30 12 29 30 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 13 37 38 13 37 38 13 37 38 16 17 39 16 17 39 16 17 39 6 35 36 6 35 36 6 35 36 12 15 12 15 11 15 11 15 11 15 18 40 18 40 41 42 43 41 42 43 41 42 43 19 20 19 20 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 56.1237 -174.7352 -58.9782 -67.4347 61.7064 177.4635 177.4424 -53.4165 62.3406 -54.956 -179.1999 65.8507 68.2251 -56.0188 -170.9682 -175.9934 59.7627 -55.1867 177.0644 53.2348 -62.7434 55.4631 -68.3664 175.6554 -64.169 172.0015 56.0232 -147.9766 37.7144 -27.9471 157.7439 92.5251 -81.7839 -56.8737 -178.2203 65.5314 174.5524 53.2057 -63.0425 57.8639 -63.4827 -179.7309 60.8042 -62.3245 -179.4296 -170.7159 66.1554 -50.9497 -54.3052 -177.4339 65.461 54.7469 -67.7337 176.5994 178.9397 56.459 -59.2078 -65.2732 172.2461 56.5792 54.2911 -66.1729 176.975 174.8547 54.3907 -62.4613 -68.5591 170.9769 54.1249 -50.4006 -177.4807 67.5 72.8224 -54.2577 -169.2769 -170.366 62.5539 -52.4653 144.8536 -92.4352 25.51 -91.3085 31.4027 149.3479 23.4581 146.1693 -95.8855 -53.1742 67.0646 -175.8936 69.532 -170.2292 -53.1873 -174.418 -54.1792 62.8626 155.6365 -19.6807 -30.1274 154.5553 35.6781 -149.5641 162.343 -22.8992 -82.6177 92.1401 -177.8888 4.5895 7.2343 -170.2874 -61.8296 178.5185 57.9197 174.1286 54.4767 -66.1222 57.8606 -61.7913 177.6099 -147.4683 35.5163 30.0427 -146.9727 -179.7922 1.1048 -2.5756 178.3214 178.647 1.6785 1.6347 -175.3338 1.6077 -179.0281 -179.2966 0.0675 0.2668 -179.1518 177.2611 -2.1576 0.3622 179.3923 -179.0002 0.0299 -1.2898 179.6799 178.1272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:16,23,21,22,10,9,19,20,6,12,7,5,15,8,17,14,18,13,4,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,15.2,17.3,18.3,20.3,22.1,23.1/rA:48O1N1CCCCCCCCC3CC3CC3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s6s9;s1s3;s7;s11s12;s8;s13;s14;s2s14;s15;s18;s18;s19;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.172767 0.000000 2.446362 4.370699 0.000000 3.684421 5.568436 1.571024 0.000000 2.824318 3.898184 1.556706 2.538631 0.000000 4.958771 5.465133 2.588622 1.548566 2.982384 0.000000 4.254918 6.539044 2.586188 1.542272 3.929146 2.583633 0.000000 3.212677 3.568986 1.578628 2.600115 2.597974 3.169148 3.108587 0.000000 4.355124 3.763939 2.585997 2.978151 1.547015 2.555291 4.454156 3.189425 0.000000 5.155368 5.089927 3.032941 2.554361 2.564780 1.546581 3.943407 3.782318 1.546521 0.000000 1.270898 5.231833 1.549032 2.559052 2.554347 3.946166 2.987356 2.468623 3.945615 4.441648 0.000000 3.743081 7.213776 3.052199 2.534131 4.418726 3.930041 1.545940 3.739976 5.350765 5.073990 2.605692 0.000000 2.429164 6.473779 2.631550 2.958792 3.928032 4.472339 2.575015 3.255462 5.171764 5.341315 1.513332 1.525161 0.000000 3.211055 2.672800 2.661670 4.032225 3.132435 4.587360 4.584174 1.567448 3.840384 4.868254 3.058044 4.928819 4.034625 0.000000 2.797187 7.157030 3.812625 4.328622 4.998334 5.830424 3.837507 4.193294 6.350956 6.663307 2.444098 2.588110 1.375500 4.592638 0.000000 4.222161 3.499849 3.927803 5.120926 4.654762 5.699873 5.278021 2.579421 5.309673 6.210837 4.054736 5.510652 4.612068 1.555917 4.857118 0.000000 4.190999 1.194201 3.450014 4.751119 3.306452 4.907459 5.587621 2.522303 3.545507 4.801300 4.181501 6.148963 5.350900 1.478785 5.995563 2.477486 0.000000 4.250228 8.477696 5.168414 5.460198 6.433680 6.936956 4.637240 5.423533 7.736020 7.920317 3.888742 3.252497 2.596029 5.844729 1.476145 5.835776 7.295312 0.000000 4.914472 9.422265 6.288112 6.686462 7.399264 8.202706 5.976681 6.616938 8.800007 9.076736 4.864025 4.526605 3.760328 6.841316 2.484428 6.800307 8.259115 1.426703 0.000000 5.319269 9.039691 5.708648 5.731240 7.133687 7.081036 4.583713 5.774943 8.271118 8.268939 4.697457 3.363146 3.259601 6.383294 2.567696 6.196911 7.850760 1.426169 2.443008 0.000000 6.321332 10.719570 7.589780 7.868486 8.760988 9.359443 6.993789 7.850130 10.129276 10.325430 6.215542 5.541943 5.007183 8.102755 3.795031 7.915300 9.544753 2.472095 1.409824 2.825091 0.000000 6.639307 10.378519 7.116772 7.077556 8.538261 8.396554 5.851345 7.150539 9.674038 9.625961 6.085478 4.644641 4.643173 7.712935 3.847387 7.392689 9.187095 2.467451 2.816664 1.410326 2.443402 0.000000 7.073992 11.161070 7.954664 8.043847 9.272237 9.450922 6.945797 8.088377 10.527674 10.577697 6.739774 5.595795 5.371873 8.493620 4.334108 8.184913 9.968366 2.859881 2.447176 2.452484 1.414627 1.415037 0.000000 3.727511 6.259171 2.156058 1.114880 2.699204 2.144702 2.145607 3.527061 3.254420 2.725917 2.756573 2.679591 3.142364 4.809325 4.474763 5.993089 5.488953 5.594806 6.694784 5.993849 7.881804 7.301126 8.152363 0.000000 2.622674 3.289303 2.199836 3.510721 1.103352 3.996222 4.766488 2.815333 2.192473 3.521765 2.802154 5.089064 4.299917 2.746254 5.144504 4.282816 2.739839 6.615112 7.465236 7.436578 8.857091 8.831553 9.473031 3.716199 0.000000 2.861763 4.894835 2.171222 2.790824 1.109194 3.383036 4.181403 3.534879 2.180721 2.847527 2.727828 4.457918 4.017546 4.095045 5.063148 5.589413 4.342386 6.476824 7.331859 7.273986 8.693370 8.647109 9.285497 2.483354 1.762456 0.000000 5.808022 6.540020 3.536472 2.174556 3.977764 1.108433 2.768099 4.156904 3.514178 2.190079 4.729179 4.149936 5.006924 5.635064 6.372629 6.662852 5.999646 7.338592 8.619156 7.344605 9.689494 8.580151 9.677225 2.479253 5.033847 4.192211 0.000000 5.334117 5.043234 2.890146 2.199472 3.428018 1.108740 2.874460 2.872456 2.872608 2.187834 4.312822 4.327876 4.804158 4.265960 6.094838 5.195482 4.515773 7.158795 8.485182 7.187160 9.612039 8.488755 9.619663 3.082837 4.275750 4.093611 1.772930 0.000000 4.607815 6.232611 2.865594 2.196592 4.304848 2.901863 1.107118 2.777213 4.723560 4.338272 3.364573 2.197774 2.950484 4.231184 4.052019 4.667304 5.263117 4.766821 6.174045 4.534232 7.137793 5.778137 6.975434 3.083718 5.018608 4.795241 3.189272 2.753929 0.000000 5.257594 7.416695 3.538150 2.175756 4.710807 2.758497 1.107520 4.100713 5.016566 4.178918 4.007992 2.174697 3.506335 5.622881 4.710257 6.304048 6.536318 5.325366 6.641932 5.094326 7.540850 6.226486 7.365536 2.502847 5.648636 4.852681 2.480669 3.126896 1.774145 0.000000 4.217677 3.375979 2.206089 2.779640 2.905079 2.765829 3.381363 1.104450 2.919372 3.354909 3.441873 4.375050 4.183725 2.196033 5.212840 3.082552 2.585509 6.384323 7.633382 6.592757 8.828664 7.942350 8.971219 3.799378 3.248071 3.919583 3.746768 2.159109 2.935778 4.185796 0.000000 3.542039 4.464038 2.202517 2.850977 3.540924 3.597794 2.763545 1.105797 4.189631 4.540043 2.640552 3.262617 2.883809 2.163309 3.705262 2.534333 3.369080 4.738866 6.015178 4.896760 7.149530 6.232493 7.249305 3.824099 3.806685 4.346636 4.410067 3.231539 2.166864 3.770432 1.770278 0.000000 4.747115 2.929349 2.902592 3.446066 2.190674 2.878584 4.748091 2.914332 1.106908 2.185144 4.327194 5.751002 5.523209 3.396903 6.646844 4.746211 2.842176 8.007536 9.122155 8.460889 10.433929 9.859795 10.771817 4.001931 2.514204 3.097853 3.890121 2.755814 4.760356 5.364218 2.382966 3.941830 0.000000 4.909854 4.008256 3.529060 3.964076 2.174346 3.511621 5.480632 4.182006 1.106769 2.187593 4.723247 6.293812 6.041039 4.585966 7.164899 6.089526 4.050514 8.586905 9.564557 9.218115 10.923281 10.622369 11.409132 4.037432 2.512163 2.478856 4.349289 3.885917 5.813520 6.000397 3.940621 5.223188 1.766066 0.000000 5.280603 5.930477 3.459344 2.835717 2.862068 2.175302 4.225709 4.535881 2.180226 1.110000 4.636466 5.168170 5.493113 5.609273 6.807879 7.011108 5.622479 8.047681 9.122386 8.469526 10.365801 9.801025 10.677212 2.546307 3.857721 2.697737 2.476882 3.092010 4.854014 4.342356 4.293560 5.251374 3.092257 2.479301 0.000000 6.201344 5.363272 4.029764 3.515636 3.521563 2.191582 4.764859 4.526776 2.190740 1.106988 5.495272 6.025072 6.371486 5.553719 7.698989 6.827786 5.275284 8.931389 10.123839 9.200587 11.354632 10.542520 11.549923 3.751028 4.359679 3.861447 2.549345 2.493465 5.035229 4.866015 3.876540 5.277908 2.484289 2.548758 1.780047 0.000000 4.594459 8.008297 4.038689 3.498054 5.471231 4.761083 2.194104 4.465642 6.364384 6.030075 3.524433 1.100152 2.185759 5.606642 2.778862 5.931247 6.907095 2.920776 4.232305 2.603846 5.026486 3.763893 4.840732 3.709149 6.100368 5.553672 4.856047 5.028733 2.513965 2.538456 5.069755 3.764356 6.683433 7.340837 6.161095 6.920428 0.000000 4.010845 7.844475 3.505448 2.804404 4.616168 4.168854 2.157086 4.523152 5.552582 5.152028 3.014822 1.112123 2.129882 5.702437 3.084775 6.444876 6.834069 3.688694 4.756989 3.936391 5.743954 5.093029 5.890783 2.487593 5.360796 4.387989 4.239102 4.801136 3.084324 2.424182 5.126852 4.225602 6.137449 6.387532 5.005326 6.129984 1.763301 0.000000 2.359413 3.184504 2.689126 4.221073 3.003717 5.024152 4.828266 2.193606 4.067211 5.191810 2.605004 4.872348 3.722430 1.108955 4.110035 2.175849 2.091359 5.438479 6.273699 6.203858 7.593420 7.529353 8.152884 4.788570 2.403722 3.764347 6.066557 4.925297 4.676509 5.909344 3.053112 2.737114 3.875693 4.687426 5.754567 6.003018 5.603150 5.528435 0.000000 2.327751 6.846680 3.993425 4.836456 4.939983 6.309216 4.633832 4.340444 6.394242 6.941564 2.505699 3.521924 2.084885 4.379909 1.101718 4.661846 5.717317 2.180023 2.677300 3.447243 4.066614 4.605712 4.862306 4.955789 4.857109 4.998800 6.977312 6.569003 4.828967 5.584247 5.429466 4.036668 6.672665 7.102902 7.088817 7.990778 3.853251 3.939925 3.680316 0.000000 4.015747 4.526093 4.003631 5.098006 4.990302 5.909211 4.984286 2.827222 5.840175 6.605155 3.788104 4.966564 4.017406 2.186236 4.049860 1.104561 3.427572 4.874128 5.826463 5.195369 6.881300 6.344076 7.114750 5.925108 4.716442 5.804271 6.790883 5.489162 4.374449 6.021068 3.541690 2.402246 5.426380 6.687674 7.319294 7.320895 5.244482 5.942644 2.486054 3.915970 0.000000 4.706365 3.519201 4.784228 6.093552 5.293416 6.661490 6.332853 3.545855 5.961032 7.021395 4.800173 6.477616 5.442813 2.209538 5.520299 1.103548 2.706467 6.470312 7.273748 6.932797 8.371519 8.065179 8.735188 6.906065 4.719432 6.203421 7.663193 6.172888 5.760876 7.376300 4.021538 3.615691 5.362259 6.608956 7.807916 7.613279 6.901646 7.374791 2.539665 5.137539 1.790594 0.000000 5.116058 3.641967 4.358018 5.325478 5.134737 5.668568 5.390651 2.821391 5.518849 6.273521 4.751240 5.855421 5.203179 2.207722 5.570647 1.104457 2.795883 6.456187 7.525707 6.602854 8.567663 7.758697 8.678815 6.312136 4.902257 6.145474 6.570474 4.975254 4.612187 6.319284 2.957781 2.669904 4.806229 6.351073 7.181205 6.750302 6.200206 6.847674 3.103610 5.536918 1.793335 1.788999 0.000000 4.548899 9.253762 6.287488 6.853103 7.211628 8.389958 6.375379 6.723095 8.688387 9.097027 4.771082 4.941204 3.945777 6.789997 2.666505 6.868237 8.132746 2.180145 1.096739 3.436925 2.173963 3.913331 3.439463 6.774579 7.166745 7.065825 8.884616 8.735507 6.654459 7.111228 7.789334 6.278241 9.059232 9.354643 9.089238 10.173260 4.869597 5.071182 6.070973 2.445780 5.975080 7.235802 7.710082 0.000000 5.315277 8.549502 5.236032 5.119825 6.743310 6.347572 3.841913 5.171211 7.733625 7.635730 4.487782 2.889071 3.081915 5.943690 2.820143 5.749997 7.379323 2.188747 3.440626 1.094507 3.918424 2.165134 3.436196 5.524499 7.132052 6.988981 6.573422 6.358072 3.636856 4.314530 5.870243 4.213348 7.853423 8.739434 7.922042 8.500586 2.029549 3.659800 5.943940 3.799127 4.811822 6.596058 6.005214 4.349385 0.000000 6.979234 11.486876 8.458345 8.800339 9.539739 10.314205 8.000826 8.764455 10.958047 11.210900 7.021375 6.520930 5.910848 8.917177 4.657592 8.732437 10.330178 3.460041 2.173379 3.920601 1.095534 3.438658 2.180700 8.749280 9.572257 9.412364 10.660709 10.603740 8.185742 8.552648 9.774543 8.116511 11.292987 11.698001 11.204904 12.261144 6.060686 6.638738 8.324398 4.752727 7.711078 9.099622 9.442739 2.499128 5.013788 0.000000 7.488215 10.914303 7.695521 7.516770 9.177139 8.721544 6.162952 7.626182 10.203998 10.048380 6.818819 5.131452 5.360162 8.278031 4.735404 7.871483 9.735007 3.455637 3.912164 2.172017 3.437457 1.095766 2.179310 7.808840 9.532545 9.341238 8.815744 8.737352 5.984413 6.407473 8.313574 6.636874 10.337252 11.198310 10.267799 10.900422 4.128998 5.623469 8.219169 5.559758 6.837980 8.588253 8.099411 5.008721 2.484375 4.346340 0.000000 8.162596 12.210720 9.033728 9.076466 10.362362 10.459923 7.924586 9.140331 11.605330 11.620131 7.833413 6.600862 6.454161 9.541108 5.429457 9.162845 11.017684 3.955383 3.441126 3.444944 2.182901 2.182958 1.095506 9.178226 10.568129 10.368340 10.639201 10.614405 7.931340 8.274838 10.001316 8.271103 11.842379 12.494301 11.711958 12.579788 5.784108 6.862464 9.216652 5.934509 8.078190 9.687712 9.620458 4.345482 4.338178 2.516629 2.513713 0.000000 0.4790309 0.1380458 0.1224630 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= 267 267 267 267 268 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15499 LenP2D= 48787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.58D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.444416832727 -943.601849950921 -0.157433118195 -943.774531499241 -0.172681548319 -942.757414902441 1.017116596799 -943.756986900224 -0.999571997783 -943.880246644864 -0.123259744640 -943.881332787907 -0.001086143043 -943.881552406570 -0.000219618662 -943.881568646711 -0.000016240142 -943.881620376628 -0.000051729916 -943.881627221347 -0.000006844720 -943.881622786276 0.000004435072 -943.881628479988 -0.000005693712 -943.881628612152 -0.000000132164 -943.881628621192 -0.000000009040 -943.881628621374 -0.000000000182 -943.881628621489 -0.000000000116 -943.881628621467 0.000000000022 -943.881628621 18 9.398762556609e+02 -6.026470148011e+03 2.225974686216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71288364e+00 1.14921820e+00 8.94743481e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009615749 -0.038935699 -0.066705694 -0.084143466 -0.021458193 0.006783265 -0.000389471 0.006500135 -0.010761179 0.003201883 0.005608608 0.006284265 -0.002143284 -0.007098211 -0.006066961 -0.002108882 0.004271090 -0.000701127 -0.000272810 0.005879292 0.000916900 0.001504286 0.008990185 0.011452064 -0.007752365 -0.002906460 -0.000374064 -0.007783909 0.004688040 0.003694443 0.008118907 0.030263248 0.056724680 0.014997353 0.009157180 0.008772631 -0.016123350 0.008599420 0.000960638 0.004351950 -0.002864636 -0.011432087 0.012529070 -0.017385800 -0.006550962 0.004534371 -0.009618205 0.003516725 0.076338050 0.017691231 -0.009772375 -0.007421908 -0.000027661 -0.002481565 0.000803446 -0.001331407 -0.005959542 -0.001842739 0.000460280 0.004753155 0.008193102 0.001443644 -0.007223813 0.002347565 -0.000296958 0.010804940 0.010052208 0.000917859 0.003586811 -0.000054204 -0.002782806 0.004176809 -0.000107111 0.001238883 0.000331784 0.001270784 0.000917396 0.001176219 0.001546091 0.001236475 -0.000213915 0.000202699 -0.000405832 0.000926208 0.000054505 0.000077821 0.000175237 -0.000611643 0.000890615 -0.001216137 0.001826969 -0.003208627 -0.002079014 -0.001615859 -0.004252748 -0.002763156 -0.000196628 0.000691168 -0.000188182 0.000432026 -0.000209064 -0.000103662 0.001743274 0.000523781 -0.001423405 -0.001040069 0.000146583 0.000400014 -0.002179678 -0.000924054 -0.002767417 -0.003274606 0.000178342 0.000920035 -0.004291712 0.001664396 0.011459624 -0.005720997 0.000602328 -0.002613550 0.004672833 0.003117938 -0.001915101 -0.001219307 -0.003936946 -0.001443896 -0.002260544 0.002163669 0.004592714 -0.001412844 0.000092806 -0.004250341 -0.004450057 -0.001131903 0.003072336 0.003459623 0.000692974 -0.002865469 0.001051453 -0.000262749 0.004692633 0.004800746 0.000332571 0.001698483 0.084143466 0.013782554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -943.899202676751 -943.899362576541 -0.000159899791 -943.899357149878 0.000005426664 -943.899366394193 -0.000009244316 -943.899370839308 -0.000004445114 -943.899377220041 -0.000006380733 -943.899375187123 0.000002032918 -943.899377473427 -0.000002286304 -943.899377563168 -0.000000089741 -943.899377567661 -0.000000004493 -943.899377567883 -0.000000000222 -943.899377568063 -0.000000000180 -943.899377568045 0.000000000018 -943.899377568 13 9.388283633343e+02 -5.952329900538e+03 2.189633315111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755624 -14.005359 -9.986296 -9.947114 -9.939792 -9.932203 -9.926545 -9.925460 -9.921611 -9.920192 -9.919729 -9.919431 -9.918629 -9.918035 -9.917921 -9.912288 -9.911579 -9.905187 -9.904104 -9.895744 -9.890579 -9.887991 -9.885368 -0.950004 -0.829948 -0.793117 -0.784317 -0.750866 -0.739679 -0.712333 -0.690606 -0.687669 -0.680290 -0.654147 -0.623943 -0.605566 -0.585225 -0.570169 -0.559422 -0.553817 -0.528420 -0.520718 -0.490940 -0.475239 -0.468033 -0.453317 -0.437586 -0.431257 -0.421444 -0.415571 -0.407582 -0.403334 -0.393347 -0.386553 -0.385693 -0.377171 -0.374304 -0.368374 -0.364437 -0.357168 -0.353120 -0.350199 -0.342807 -0.337219 -0.330686 -0.326527 -0.318440 -0.317472 -0.316184 -0.310725 -0.300561 -0.299064 -0.293886 -0.290662 -0.279556 -0.275993 -0.271267 -0.266514 -0.264121 -0.255024 -0.239038 -0.212526 -0.200569 -0.105402 -0.050239 -0.046241 -0.007859 -0.003280 0.007688 0.059915 0.068162 0.078728 0.085738 0.088492 0.089362 0.097766 0.101567 0.106350 0.112549 0.116539 0.121767 0.125405 0.128588 0.129899 0.134843 0.137700 0.140234 0.147041 0.149430 0.154187 0.156752 0.161019 0.167309 0.169860 0.176517 0.181914 0.182668 0.186446 0.189591 0.193156 0.199592 0.204842 0.205620 0.208154 0.211586 0.214196 0.220239 0.223378 0.230584 0.235925 0.248542 0.253843 0.256111 0.262201 0.266544 0.271019 0.277808 0.282158 0.289538 0.297191 0.304256 0.306420 0.311748 0.315917 0.322179 0.326615 0.329977 0.338395 0.340842 0.343370 0.350121 0.353661 0.358610 0.363361 0.369279 0.372725 0.375251 0.377537 0.383276 0.391255 0.395739 0.398256 0.402380 0.410464 0.419916 0.424923 0.429680 0.437726 0.439727 0.454005 0.457789 0.465598 0.470954 0.475121 0.478771 0.489705 0.492465 0.493010 0.506424 0.516024 0.522053 0.536474 0.544598 0.549533 0.558726 0.566827 0.577525 0.585157 0.598702 0.604220 0.609831 0.623972 0.627305 0.650894 0.651352 0.663666 0.667465 0.686361 0.696035 0.716661 0.747207 0.764203 0.769792 0.781434 0.805433 0.819897 0.836166 0.853057 0.879773 0.884310 0.891100 0.899957 0.911056 0.920930 0.927420 0.950120 0.955211 0.967224 0.983796 0.999204 1.008547 1.018051 1.025617 1.032707 1.054011 1.058024 1.077607 1.084068 1.098363 1.108323 1.116406 1.119278 1.135338 1.152273 1.156469 1.170043 1.177232 1.185640 1.192381 1.198294 1.214586 1.235118 1.245651 1.269044 1.274589 1.309314 1.323258 1.359638 1.373383 1.405774 1.427165 1.446251 1.471635 1.476230 1.487631 1.516349 1.752714 22.316557 22.443280 22.475893 22.523100 22.539112 22.557303 22.589937 22.596319 22.608838 22.628066 22.632632 22.661668 22.663726 22.672131 22.683196 22.690723 22.699740 22.707474 22.753207 22.763742 22.777961 31.506430 41.578652 29.116506 22.047723 15.954133 15.957956 15.948595 15.954767 15.953946 15.957354 15.953232 15.954538 15.955606 15.956102 15.955539 15.954904 15.956413 15.956234 15.957783 15.956860 15.956773 15.957253 15.958168 15.956764 15.957626 2.597880 2.179946 1.483852 1.376336 1.459808 1.437836 1.458556 1.486433 1.599016 1.569254 1.472140 1.411624 1.528048 1.427029 1.416754 1.447088 1.465895 1.371621 1.402733 1.207454 1.143770 1.120978 1.213675 1.195187 1.219616 1.098228 1.220547 1.147706 1.278231 1.119844 1.221773 1.351854 1.365646 1.097306 1.274983 1.266405 1.422604 1.269829 1.251642 1.123846 1.184635 1.257198 1.216474 1.399151 1.449487 1.341142 1.379152 1.356378 1.267410 1.362757 1.758745 1.403918 1.468416 1.282349 1.339353 1.313002 1.436923 1.143055 1.369586 2.247304 1.678772 1.378148 1.620393 1.718808 1.759907 1.644006 1.246901 1.134817 1.166693 1.466207 1.173056 1.214076 1.128578 1.202748 1.321297 1.240117 1.134956 1.137013 1.296967 1.189441 1.160876 1.227289 1.210438 1.251346 1.226110 1.149911 1.180501 1.304039 1.343075 1.377728 1.405348 1.350827 1.342155 1.328515 1.403131 1.202174 1.366492 1.406607 1.415142 1.488727 1.293198 1.295424 1.284847 1.070839 1.448538 1.331301 1.381227 1.568597 1.422564 1.282692 1.481604 1.435762 1.351400 1.474053 1.366739 1.551312 1.682407 1.424392 1.607135 1.608275 1.686129 1.489226 1.882407 1.736804 1.649704 1.901208 1.631698 1.934002 1.755696 1.772854 1.667179 1.815351 1.618575 1.949361 1.724585 1.647863 2.010286 1.950424 2.127994 1.937460 1.838201 1.758112 2.059886 1.798887 2.525774 2.155050 1.869046 1.895617 2.006267 2.048419 1.951224 2.015950 2.289327 2.089516 2.014866 1.983486 2.181522 2.000546 2.223101 1.854035 2.091178 2.270877 2.323121 1.919262 2.042415 2.304101 2.045434 3.001583 2.047241 2.117644 2.264582 2.020018 2.148235 2.351841 2.098321 2.069047 2.364133 2.106464 2.116141 2.670567 2.236526 2.457104 2.434475 2.802392 2.721455 2.938506 2.961016 2.862352 2.845499 2.901524 2.902073 3.265667 2.900605 2.946750 2.933562 2.656377 3.013193 2.965442 3.005661 3.012958 3.025490 3.046673 2.748618 2.897963 2.897201 2.681893 2.767584 2.658437 2.692252 2.885273 2.736598 2.722934 2.779080 2.725536 2.804835 2.845520 2.940406 2.808115 2.860324 2.730959 2.744382 2.727340 2.745323 2.843163 3.629228 3.054924 2.907995 2.992899 2.865888 2.906952 3.296861 2.990593 3.045972 5.270115 57.411655 57.414482 57.414649 57.415094 57.406265 57.412095 57.409749 57.401297 57.408410 57.401029 57.409498 57.386690 57.395505 57.394905 57.371873 57.381095 57.389793 57.394096 57.400822 57.383427 57.399067 80.060468 105.841277 9.388283633343D+02 PT11488.400S 2018-04-15T08:12:07.000+02:00 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 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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 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 1.13252 0.85914 0.97239 0.88033 1.34423 0.99825 1.02579 0.43390 0.30716 0.26479 1.16042 0.82963 0.95009 0.75436 1.04991 0.83767 0.82741 0.16877 0.22580 0.22627 1.17436 0.81377 0.71572 0.60156 0.86465 0.85215 0.86056 -0.04429 -0.05147 -0.06483 1.17433 0.81403 0.71821 0.60202 0.87064 0.85920 0.88385 0.01038 0.04520 0.06321 1.17427 0.81414 0.71962 0.66404 0.85064 0.93191 0.88299 0.07050 0.24249 0.14861 1.17429 0.81416 0.72069 0.64568 0.86131 0.91192 0.88594 0.08561 0.21158 0.16548 1.17427 0.81416 0.71860 0.66447 0.85715 0.92249 0.88568 0.06543 0.24364 0.15520 1.17431 0.81402 0.71737 0.71992 0.93576 0.83392 0.87824 0.26727 0.07390 0.15780 1.17427 0.81421 0.71983 0.64179 0.88128 0.87357 0.90751 0.13455 0.09423 0.17385 1.17430 0.81423 0.72201 0.62947 0.88708 0.87961 0.88720 0.13788 0.12466 0.15125 1.17465 0.81354 0.78192 0.48322 0.93730 0.72399 0.78715 0.13139 0.16274 0.08384 1.17423 0.81411 0.71862 0.68314 0.90750 0.87655 0.89791 0.16424 0.16315 0.17504 1.17440 0.81380 0.74912 0.42195 0.89881 0.85782 0.81819 -0.12173 -0.05757 0.09342 1.17428 0.81405 0.72490 0.59333 0.82106 0.87733 0.94216 0.02733 0.01318 0.11131 1.17440 0.81384 0.74935 0.65424 0.90325 0.88082 0.81527 0.01739 0.20972 0.21516 1.17426 0.81430 0.72487 0.72287 0.90779 0.89709 0.89673 0.20429 0.19432 0.18968 1.17469 0.81366 0.78986 0.34287 0.94040 0.78174 0.77084 0.11042 0.22150 0.23315 1.17438 0.81390 0.75615 0.43229 0.90914 0.78625 0.90121 -0.13925 0.15863 -0.20474 1.17440 0.81401 0.75350 0.55961 0.91951 0.77165 0.91377 0.04397 0.23723 0.19947 1.17439 0.81400 0.75259 0.55444 0.92887 0.77204 0.90747 0.10592 0.23965 0.12741 1.17441 0.81413 0.75451 0.53497 0.92653 0.77106 0.90747 0.06870 0.22561 0.06146 1.17441 0.81412 0.75482 0.52707 0.91477 0.76905 0.92070 -0.00940 0.23461 0.14433 1.17443 0.81415 0.75635 0.53655 0.93876 0.76503 0.89484 0.13781 0.21407 0.00555 0.51451 0.28669 0.51488 0.23826 0.51282 0.27386 0.51418 0.28880 0.51538 0.28074 0.51581 0.26328 0.51354 0.27730 0.51344 0.23419 0.51514 0.24910 0.51533 0.25645 0.51419 0.28062 0.51374 0.29473 0.51478 0.27823 0.51723 0.24778 0.50869 0.26085 0.50374 0.19759 0.50813 0.22912 0.50982 0.26259 0.50970 0.25324 0.50981 0.26353 0.51526 0.24113 0.51814 0.25022 0.51566 0.25297 0.51585 0.25502 0.51545 0.25124 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.218516 -0.030327 0.277817 -0.041051 -0.499210 -0.476650 -0.501073 -0.572501 -0.415103 -0.407681 -0.079745 -0.574496 0.351789 -0.098935 -0.433449 -0.726202 -0.179133 0.412033 -0.387133 -0.376777 -0.238846 -0.244490 -0.237550 0.198799 0.246857 0.213318 0.197018 0.203885 0.220909 0.209157 0.252370 0.235761 0.228222 0.205192 0.191525 0.206996 0.234992 0.230456 0.298662 0.262751 0.227590 0.237061 0.226656 0.243605 0.231640 0.231368 0.229129 0.233311 0.00000 1.96984915e+00 1.22829340e+00 1.06614992e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0069 3.1220 2.7099 6.4930 -148.2452 -140.0456 -136.7363 -16.6469 -0.6108 0.4401 -6.5696 1.6301 4.9394 -16.6469 -0.6108 0.4401 285.8435 2.5236 -29.2835 33.3480 74.1701 -22.6974 29.7669 -2.4789 -15.8864 14.9337 -9178.9682 -2242.0854 -978.4438 -510.5991 152.1865 -48.3621 -37.4690 84.2964 -40.4008 -2239.6661 -1585.4495 -533.3643 84.1124 28.1146 8.5953 0 -943.8993776 7.402E-9 4.775E-5 -4.8842997,1.2119555,3.6723442,-12.3765935,-0.4541446,0.3272399 C01 [X(C21H25N1O1)] 1.9698492 1.2282934 1.0661499 @ -0.000044747 -0.000047961 0.000005055 0.000109297 0.000057598 0.000036938 -0.000015866 -0.000289568 -0.000045740 0.000081575 0.000048203 0.000034757 0.000035267 0.000021112 0.000041083 -0.000031798 0.000021832 -0.000012513 -0.000056224 -0.000018396 0.000030711 0.000023358 0.000229748 0.000024860 -0.000009129 -0.000022708 -0.000002816 0.000001714 0.000015758 0.000007923 -0.000083321 0.000072409 0.000031475 0.000140381 0.000031885 -0.000037786 -0.000018524 0.000021856 0.000010864 0.000003233 -0.000050619 -0.000027423 -0.000071994 -0.000075317 -0.000023703 0.000021903 -0.000032615 0.000025647 -0.000112039 -0.000018465 -0.000062578 0.000103540 0.000068206 0.000119992 -0.000000651 -0.000022962 -0.000030677 -0.000081216 -0.000017707 -0.000096208 -0.000036082 -0.000018275 0.000002035 0.000081166 -0.000004092 -0.000021929 -0.000040465 0.000015876 0.000048228 0.000003544 0.000002469 0.000009333 0.000008368 -0.000038366 0.000013087 0.000011877 -0.000004456 -0.000007318 -0.000000637 0.000011823 -0.000009428 0.000012639 0.000024776 -0.000019148 -0.000010216 0.000038443 -0.000022592 0.000001794 0.000022346 -0.000017751 -0.000002263 -0.000023206 -0.000022647 -0.000009277 -0.000010548 -0.000017229 0.000005378 -0.000006030 0.000004309 0.000006714 -0.000003475 -0.000010422 0.000007192 -0.000011918 -0.000014965 0.000011700 0.000003789 -0.000009201 -0.000035434 -0.000004711 -0.000017181 -0.000013439 -0.000016963 0.000011074 -0.000005757 0.000001627 -0.000001278 0.000034200 0.000018562 0.000022774 -0.000014092 0.000009181 0.000011274 -0.000003762 0.000015477 0.000011216 -0.000005360 0.000021065 -0.000005754 0.000003346 -0.000015535 0.000012241 0.000026079 -0.000006054 0.000018209 -0.000007285 -0.000005315 0.000001714 -0.000017495 -0.000001527 0.000001464 -0.000007189 -0.000007252 0.000000021 282.2307999999998 AuxInfo=1/0/N:16,23,21,22,10,9,19,20,6,12,7,5,15,8,17,14,18,13,4,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,15.2,17.3,18.3,20.3,22.1,23.1/rA:48O1N1CCCCCCCCC3CC3CC3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s6s9;s1s3;s7;s11s12;s8;s13;s14;s2s14;s15;s18;s18;s19;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000287604 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:16,23,21,22,10,9,19,20,6,12,7,5,15,8,17,14,18,13,4,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,15.2,17.3,18.3,20.3,22.1,23.1/rA:48O1N1CCCCCCCCC3CC3CC3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s6s9;s1s3;s7;s11s12;s8;s13;s14;s2s14;s15;s18;s18;s19;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24820.inp" -scrdir="/scratch/" chk=000287604-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287604 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000323 0.000071 0.106796 0.024926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.274288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1879.9687470964 280 652 280 83 83 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 48 48 48 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 0 282.2307999999998 AuxInfo=1/0/N:16,23,21,22,10,9,19,20,6,12,7,5,15,8,17,14,18,13,4,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,15.2,17.3,18.3,20.3,22.1,23.1/rA:48O1N1CCCCCCCCC3CC3CC3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s6s9;s1s3;s7;s11s12;s8;s13;s14;s2s14;s15;s18;s18;s19;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.172767 0.000000 2.446362 4.370699 0.000000 3.684422 5.568436 1.571025 0.000000 2.824318 3.898184 1.556707 2.538632 0.000000 4.958772 5.465133 2.588623 1.548567 2.982385 0.000000 4.254919 6.539044 2.586189 1.542271 3.929146 2.583633 0.000000 3.212677 3.568987 1.578628 2.600115 2.597975 3.169149 3.108587 0.000000 4.355125 3.763939 2.585997 2.978152 1.547015 2.555292 4.454157 3.189426 0.000000 5.155368 5.089927 3.032941 2.554362 2.564781 1.546581 3.943407 3.782319 1.546522 0.000000 1.270898 5.231833 1.549032 2.559052 2.554347 3.946167 2.987357 2.468623 3.945615 4.441648 0.000000 3.743082 7.213776 3.052200 2.534131 4.418727 3.930042 1.545941 3.739976 5.350766 5.073991 2.605692 0.000000 2.429164 6.473779 2.631550 2.958792 3.928032 4.472339 2.575016 3.255461 5.171764 5.341315 1.513331 1.525162 0.000000 3.211056 2.672800 2.661669 4.032226 3.132435 4.587361 4.584175 1.567449 3.840384 4.868254 3.058044 4.928820 4.034625 0.000000 2.797187 7.157031 3.812625 4.328622 4.998335 5.830425 3.837508 4.193294 6.350957 6.663308 2.444098 2.588110 1.375500 4.592639 0.000000 4.222160 3.499850 3.927803 5.120926 4.654762 5.699873 5.278021 2.579421 5.309674 6.210837 4.054735 5.510652 4.612067 1.555917 4.857118 0.000000 4.190999 1.194201 3.450013 4.751119 3.306451 4.907459 5.587621 2.522303 3.545507 4.801300 4.181501 6.148963 5.350900 1.478784 5.995563 2.477486 0.000000 4.250227 8.477696 5.168414 5.460197 6.433679 6.936956 4.637240 5.423532 7.736020 7.920317 3.888742 3.252497 2.596029 5.844729 1.476144 5.835776 7.295311 0.000000 4.914472 9.422266 6.288112 6.686462 7.399264 8.202706 5.976682 6.616938 8.800007 9.076736 4.864025 4.526604 3.760328 6.841316 2.484427 6.800307 8.259115 1.426703 0.000000 5.319269 9.039691 5.708648 5.731240 7.133688 7.081036 4.583713 5.774942 8.271118 8.268939 4.697457 3.363145 3.259601 6.383294 2.567696 6.196911 7.850759 1.426169 2.443008 0.000000 6.321332 10.719571 7.589781 7.868485 8.760989 9.359443 6.993789 7.850129 10.129276 10.325431 6.215543 5.541943 5.007183 8.102755 3.795030 7.915300 9.544753 2.472095 1.409825 2.825092 0.000000 6.639307 10.378519 7.116772 7.077556 8.538262 8.396554 5.851346 7.150539 9.674039 9.625962 6.085478 4.644641 4.643173 7.712935 3.847387 7.392688 9.187095 2.467451 2.816664 1.410327 2.443401 0.000000 7.073992 11.161070 7.954664 8.043847 9.272237 9.450923 6.945798 8.088377 10.527675 10.577697 6.739775 5.595794 5.371874 8.493620 4.334107 8.184913 9.968366 2.859881 2.447176 2.452485 1.414627 1.415037 0.000000 3.727512 6.259171 2.156059 1.114880 2.699205 2.144702 2.145606 3.527061 3.254420 2.725917 2.756574 2.679592 3.142364 4.809325 4.474764 5.993089 5.488953 5.594806 6.694784 5.993849 7.881804 7.301127 8.152363 0.000000 2.622674 3.289304 2.199836 3.510721 1.103351 3.996223 4.766488 2.815333 2.192473 3.521765 2.802154 5.089065 4.299917 2.746254 5.144505 4.282816 2.739839 6.615112 7.465236 7.436578 8.857091 8.831553 9.473032 3.716200 0.000000 2.861763 4.894834 2.171222 2.790825 1.109194 3.383036 4.181403 3.534879 2.180721 2.847527 2.727827 4.457918 4.017545 4.095045 5.063148 5.589413 4.342386 6.476823 7.331859 7.273985 8.693370 8.647109 9.285497 2.483354 1.762455 0.000000 5.808023 6.540021 3.536473 2.174556 3.977765 1.108433 2.768099 4.156905 3.514179 2.190079 4.729179 4.149936 5.006924 5.635064 6.372629 6.662853 5.999646 7.338592 8.619156 7.344605 9.689495 8.580151 9.677225 2.479253 5.033848 4.192211 0.000000 5.334117 5.043234 2.890146 2.199472 3.428018 1.108740 2.874459 2.872455 2.872608 2.187834 4.312822 4.327876 4.804157 4.265960 6.094838 5.195481 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4.540044 2.640552 3.262618 2.883809 2.163309 3.705263 2.534332 3.369079 4.738866 6.015178 4.896760 7.149530 6.232493 7.249306 3.824099 3.806685 4.346635 4.410067 3.231539 2.166864 3.770432 1.770277 0.000000 4.747116 2.929348 2.902591 3.446067 2.190674 2.878584 4.748090 2.914333 1.106908 2.185144 4.327194 5.751002 5.523209 3.396903 6.646844 4.746212 2.842176 8.007536 9.122154 8.460889 10.433929 9.859795 10.771816 4.001931 2.514204 3.097852 3.890121 2.755814 4.760356 5.364218 2.382967 3.941830 0.000000 4.909854 4.008256 3.529060 3.964077 2.174346 3.511621 5.480632 4.182007 1.106769 2.187594 4.723247 6.293813 6.041039 4.585966 7.164900 6.089526 4.050514 8.586905 9.564557 9.218115 10.923282 10.622369 11.409133 4.037432 2.512163 2.478857 4.349289 3.885917 5.813520 6.000397 3.940622 5.223188 1.766066 0.000000 5.280603 5.930477 3.459344 2.835718 2.862068 2.175301 4.225708 4.535882 2.180227 1.110000 4.636466 5.168170 5.493112 5.609274 6.807879 7.011108 5.622479 8.047680 9.122386 8.469526 10.365800 9.801025 10.677211 2.546307 3.857722 2.697737 2.476881 3.092010 4.854014 4.342355 4.293560 5.251374 3.092258 2.479302 0.000000 6.201344 5.363271 4.029764 3.515636 3.521564 2.191581 4.764859 4.526776 2.190740 1.106988 5.495272 6.025073 6.371486 5.553720 7.698990 6.827786 5.275284 8.931388 10.123839 9.200587 11.354632 10.542520 11.549923 3.751028 4.359679 3.861447 2.549345 2.493465 5.035230 4.866014 3.876541 5.277908 2.484289 2.548758 1.780047 0.000000 4.594458 8.008297 4.038689 3.498053 5.471231 4.761083 2.194104 4.465641 6.364384 6.030074 3.524433 1.100151 2.185759 5.606642 2.778862 5.931247 6.907094 2.920776 4.232305 2.603846 5.026487 3.763894 4.840733 3.709149 6.100367 5.553671 4.856047 5.028732 2.513965 2.538456 5.069755 3.764357 6.683432 7.340837 6.161094 6.920428 0.000000 4.010845 7.844475 3.505448 2.804404 4.616168 4.168854 2.157086 4.523152 5.552583 5.152029 3.014822 1.112122 2.129881 5.702437 3.084775 6.444875 6.834069 3.688693 4.756988 3.936391 5.743953 5.093029 5.890783 2.487593 5.360796 4.387988 4.239102 4.801136 3.084324 2.424183 5.126852 4.225603 6.137449 6.387533 5.005326 6.129985 1.763301 0.000000 2.359413 3.184505 2.689126 4.221073 3.003718 5.024153 4.828266 2.193607 4.067212 5.191811 2.605004 4.872349 3.722430 1.108955 4.110036 2.175848 2.091359 5.438479 6.273699 6.203858 7.593420 7.529353 8.152884 4.788570 2.403723 3.764347 6.066558 4.925297 4.676510 5.909344 3.053112 2.737114 3.875693 4.687426 5.754568 6.003019 5.603150 5.528435 0.000000 2.327750 6.846680 3.993425 4.836456 4.939983 6.309217 4.633833 4.340443 6.394242 6.941564 2.505699 3.521925 2.084885 4.379909 1.101718 4.661845 5.717316 2.180023 2.677301 3.447243 4.066615 4.605712 4.862307 4.955789 4.857109 4.998800 6.977312 6.569003 4.828967 5.584247 5.429466 4.036668 6.672664 7.102902 7.088816 7.990778 3.853251 3.939925 3.680315 0.000000 4.015747 4.526093 4.003631 5.098006 4.990302 5.909212 4.984286 2.827222 5.840175 6.605156 3.788104 4.966564 4.017407 2.186236 4.049860 1.104561 3.427572 4.874128 5.826463 5.195369 6.881300 6.344076 7.114750 5.925109 4.716443 5.804271 6.790884 5.489162 4.374449 6.021068 3.541690 2.402246 5.426380 6.687674 7.319294 7.320896 5.244482 5.942644 2.486054 3.915969 0.000000 4.706365 3.519201 4.784227 6.093552 5.293416 6.661491 6.332853 3.545855 5.961032 7.021396 4.800172 6.477616 5.442813 2.209537 5.520299 1.103549 2.706466 6.470312 7.273747 6.932796 8.371518 8.065179 8.735188 6.906065 4.719432 6.203421 7.663194 6.172887 5.760876 7.376300 4.021538 3.615690 5.362259 6.608955 7.807916 7.613279 6.901646 7.374790 2.539664 5.137538 1.790594 0.000000 5.116058 3.641967 4.358018 5.325478 5.134737 5.668569 5.390651 2.821391 5.518849 6.273521 4.751241 5.855422 5.203179 2.207723 5.570648 1.104457 2.795883 6.456188 7.525707 6.602855 8.567664 7.758697 8.678815 6.312136 4.902258 6.145474 6.570475 4.975254 4.612187 6.319284 2.957781 2.669904 4.806229 6.351073 7.181205 6.750303 6.200206 6.847674 3.103611 5.536919 1.793336 1.788999 0.000000 4.548899 9.253762 6.287489 6.853103 7.211629 8.389959 6.375380 6.723095 8.688388 9.097027 4.771083 4.941204 3.945778 6.789997 2.666505 6.868237 8.132746 2.180145 1.096738 3.436925 2.173963 3.913331 3.439463 6.774579 7.166745 7.065826 8.884617 8.735507 6.654459 7.111229 7.789335 6.278241 9.059233 9.354643 9.089238 10.173260 4.869597 5.071182 6.070973 2.445781 5.975080 7.235802 7.710083 0.000000 5.315277 8.549502 5.236032 5.119824 6.743311 6.347573 3.841913 5.171210 7.733626 7.635731 4.487782 2.889071 3.081916 5.943690 2.820143 5.749997 7.379323 2.188747 3.440626 1.094506 3.918424 2.165134 3.436196 5.524500 7.132052 6.988980 6.573423 6.358072 3.636855 4.314530 5.870243 4.213349 7.853423 8.739434 7.922042 8.500586 2.029550 3.659800 5.943940 3.799127 4.811822 6.596058 6.005214 4.349385 0.000000 6.979234 11.486876 8.458346 8.800339 9.539740 10.314206 8.000827 8.764454 10.958048 11.210901 7.021376 6.520930 5.910848 8.917178 4.657592 8.732437 10.330178 3.460042 2.173380 3.920601 1.095534 3.438658 2.180701 8.749280 9.572257 9.412364 10.660709 10.603740 8.185742 8.552648 9.774543 8.116512 11.292987 11.698001 11.204904 12.261145 6.060687 6.638738 8.324398 4.752727 7.711078 9.099622 9.442739 2.499128 5.013788 0.000000 7.488215 10.914303 7.695521 7.516770 9.177139 8.721544 6.162952 7.626181 10.203999 10.048381 6.818819 5.131452 5.360162 8.278031 4.735404 7.871482 9.735007 3.455638 3.912164 2.172017 3.437457 1.095766 2.179310 7.808840 9.532545 9.341238 8.815745 8.737351 5.984413 6.407473 8.313574 6.636874 10.337251 11.198310 10.267798 10.900423 4.128999 5.623468 8.219169 5.559758 6.837979 8.588253 8.099411 5.008721 2.484375 4.346340 0.000000 8.162596 12.210720 9.033729 9.076465 10.362362 10.459924 7.924587 9.140330 11.605331 11.620131 7.833413 6.600862 6.454162 9.541108 5.429457 9.162844 11.017684 3.955383 3.441125 3.444945 2.182900 2.182958 1.095506 9.178226 10.568129 10.368339 10.639201 10.614404 7.931339 8.274839 10.001315 8.271103 11.842379 12.494301 11.711958 12.579788 5.784108 6.862464 9.216651 5.934509 8.078190 9.687711 9.620459 4.345482 4.338179 2.516628 2.513713 0.000000 C21H25NO 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 0 282.2307999999998 AuxInfo=1/0/N:16,23,21,22,10,9,19,20,6,12,7,5,15,8,17,14,18,13,4,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,15.2,17.3,18.3,20.3,22.1,23.1/rA:48O1N1CCCCCCCCC3CC3CC3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s6s9;s1s3;s7;s11s12;s8;s13;s14;s2s14;s15;s18;s18;s19;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4790308 0.1380458 0.1224630 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= 17766 NPrTT= 89811 LenC2= 15499 LenP2D= 48787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.58D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.484349492339 -943.628298624227 -0.143949131888 -943.737206274252 -0.108907650025 -942.841362025664 0.895844248588 -943.810880856974 -0.969518831310 -943.894758176423 -0.083877319449 -943.898482294155 -0.003724117732 -943.899163065736 -0.000680771581 -943.899270176032 -0.000107110296 -943.899283139286 -0.000012963254 -943.899456863080 -0.000173723794 -943.899464750026 -0.000007886946 -943.899459092070 0.000005657957 -943.899465799513 -0.000006707443 -943.899466036912 -0.000000237399 -943.899466038861 -0.000000001949 -943.899466039288 -0.000000000427 -943.899466039344 -0.000000000056 -943.899466039377 -0.000000000032 -943.899466039 19 9.388279123979e+02 -5.952329193102e+03 2.189633067568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257674 IEndB= 257674 NGot= 402653184 MDV= 402490831 LenX= 402490831 LenY= 402411990 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652420 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= 760000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 7.44D+02 2.08D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.41D+02 4.09D+00. 144 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.19D+00 7.96D-02. 144 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 8.74D-04 2.01D-03. 77 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 6.58D-08 5.82D-05. 4 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 7.95D-12 2.93D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 3.46D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 660 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.355 11.293 184.623 -11.781 18.466 182.502 593.791 16.644 305.971 -31.020 59.161 367.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9168.400S 2018-04-15T08:50:33.000+02:00 -18.75562 -14.00536 -9.98630 -9.94712 -9.93979 -9.93220 -9.92654 -9.92547 -9.92160 -9.92019 -9.91973 -9.91943 -9.91863 -9.91803 -9.91794 -9.91229 -9.91160 -9.90520 -9.90411 -9.89575 -9.89058 -9.88800 -9.88537 -0.95000 -0.82995 -0.79311 -0.78432 -0.75087 -0.73968 -0.71233 -0.69061 -0.68767 -0.68029 -0.65415 -0.62395 -0.60556 -0.58523 -0.57017 -0.55942 -0.55382 -0.52842 -0.52072 -0.49094 -0.47524 -0.46803 -0.45332 -0.43759 -0.43126 -0.42145 -0.41557 -0.40758 -0.40333 -0.39335 -0.38655 -0.38569 -0.37717 -0.37431 -0.36838 -0.36444 -0.35717 -0.35312 -0.35020 -0.34281 -0.33722 -0.33069 -0.32653 -0.31844 -0.31747 -0.31618 -0.31072 -0.30056 -0.29906 -0.29389 -0.29066 -0.27956 -0.27600 -0.27127 -0.26651 -0.26412 -0.25503 -0.23904 -0.21252 -0.20057 -0.10540 -0.05023 -0.04624 -0.00786 -0.00328 0.00769 0.05991 0.06816 0.07872 0.08574 0.08849 0.08936 0.09776 0.10157 0.10634 0.11255 0.11654 0.12177 0.12541 0.12858 0.12990 0.13484 0.13770 0.14023 0.14704 0.14942 0.15419 0.15674 0.16102 0.16731 0.16986 0.17651 0.18191 0.18267 0.18644 0.18959 0.19315 0.19959 0.20484 0.20562 0.20815 0.21159 0.21419 0.22024 0.22338 0.23058 0.23592 0.24854 0.25384 0.25612 0.26220 0.26654 0.27101 0.27781 0.28215 0.28953 0.29719 0.30424 0.30643 0.31175 0.31591 0.32218 0.32661 0.32997 0.33838 0.34085 0.34338 0.35013 0.35366 0.35860 0.36336 0.36928 0.37268 0.37525 0.37754 0.38327 0.39125 0.39573 0.39825 0.40238 0.41046 0.41991 0.42493 0.42969 0.43773 0.43972 0.45400 0.45779 0.46560 0.47096 0.47513 0.47877 0.48969 0.49246 0.49301 0.50643 0.51602 0.52206 0.53647 0.54458 0.54951 0.55873 0.56683 0.57750 0.58516 0.59870 0.60423 0.60983 0.62395 0.62731 0.65088 0.65134 0.66366 0.66745 0.68636 0.69601 0.71666 0.74720 0.76421 0.76979 0.78143 0.80543 0.81990 0.83616 0.85305 0.87977 0.88431 0.89109 0.89995 0.91106 0.92093 0.92741 0.95011 0.95521 0.96721 0.98380 0.99921 1.00854 1.01805 1.02561 1.03271 1.05402 1.05802 1.07761 1.08407 1.09836 1.10832 1.11641 1.11927 1.13534 1.15227 1.15647 1.17004 1.17723 1.18563 1.19237 1.19830 1.21458 1.23511 1.24565 1.26904 1.27458 1.30932 1.32326 1.35965 1.37339 1.40578 1.42716 1.44624 1.47164 1.47620 1.48764 1.51635 1.75271 22.31656 22.44328 22.47589 22.52310 22.53911 22.55731 22.58993 22.59632 22.60883 22.62806 22.63263 22.66167 22.66373 22.67213 22.68319 22.69071 22.69974 22.70747 22.75320 22.76374 22.77796 31.50643 41.57865 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.218501 -0.030337 0.278013 -0.041775 -0.499229 -0.476431 -0.500993 -0.572994 -0.415040 -0.407687 -0.079778 -0.574538 0.351951 -0.098733 -0.433571 -0.726196 -0.179148 0.412056 -0.387100 -0.376763 -0.238826 -0.244501 -0.237548 0.198981 0.246871 0.213314 0.197011 0.203874 0.220961 0.209190 0.252474 0.235868 0.228203 0.205197 0.191523 0.206995 0.234977 0.230462 0.298658 0.262766 0.227591 0.237064 0.226648 0.243588 0.231640 0.231367 0.229129 0.233317 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 O N C C C C C C C C C C C C C C C C C C C C C -0.218501 -0.030337 0.278013 0.157206 -0.039043 -0.075546 -0.070842 -0.084652 0.018360 -0.009168 -0.079778 -0.109099 0.351951 0.199926 -0.170805 -0.034893 -0.179148 0.412056 -0.143513 -0.145124 -0.007459 -0.015372 -0.004231 0.00000 1.92610461e+00 -1.33031330e+00 -1.02243877e+00 3.53354966e+02 1.12928548e+01 1.84623067e+02 -1.17806465e+01 1.84655693e+01 1.82502038e+02 -4.6374 -0.0003 -0.0002 0.0007 3.5620 11.5998 18.0527 29.6184 33.8387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2139 29.5361 33.6010 50.4191 73.2288 86.3728 116.4461 129.0676 137.8659 156.5478 188.4235 199.9463 212.9443 225.2620 244.3213 256.7031 269.9483 284.0420 306.8299 319.3258 354.0802 381.7575 404.7790 407.8559 420.6103 438.6398 457.8422 481.0909 503.6177 523.0922 540.7755 551.6117 573.4158 611.4453 620.8469 641.8565 687.3696 702.0942 736.3616 762.5875 782.8202 787.8659 798.9890 819.8248 828.5427 851.8707 857.9092 882.5649 895.6404 910.3716 913.5325 937.6496 952.0903 958.0017 972.6042 978.1782 986.0870 988.6295 998.1394 1016.1324 1027.5861 1033.8476 1051.6680 1063.5465 1085.5305 1088.5288 1099.1352 1107.2062 1114.8542 1129.4556 1144.1401 1151.5050 1161.4663 1174.5399 1183.0449 1194.2507 1205.7933 1225.7770 1238.0916 1257.5337 1265.1387 1268.7807 1281.3464 1301.0919 1319.3616 1322.0131 1322.9429 1332.0557 1336.2476 1339.8015 1340.3331 1349.1011 1351.6593 1357.0946 1368.6819 1390.3965 1391.6082 1436.4979 1462.7147 1463.7870 1468.8552 1471.9328 1472.8351 1475.6416 1477.9385 1482.5189 1485.7165 1488.1168 1534.3812 1578.6536 1608.3814 1629.4366 2183.0871 2922.7132 2949.5523 2965.2751 2970.3884 2982.2086 2982.8969 2986.8655 2988.9481 2990.2363 3002.1925 3019.8211 3032.3948 3039.6512 3047.1508 3061.5837 3063.7531 3075.7377 3090.2977 3091.4400 3096.3061 3124.0804 3130.2914 3143.8422 3155.5634 3168.2485 5.2251 4.5955 4.2340 3.9119 4.8313 6.5040 4.6544 3.5426 3.7993 3.1163 4.7240 3.2751 1.4278 2.4766 3.0372 3.6819 2.8853 2.5612 3.3525 2.3926 2.2128 3.3921 3.1369 3.3792 3.1312 2.9624 3.6613 2.4462 2.7043 3.7110 2.4044 5.3043 3.9839 4.8548 3.6804 3.2722 4.4335 1.7335 3.0210 2.6981 2.4512 2.1513 2.7307 2.7795 1.7230 1.2561 2.4593 1.6087 2.2509 1.6795 1.5405 2.0998 1.6796 2.2201 1.9657 1.4685 1.7213 4.7226 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