Gaussian 09 GINC-KIMIK2033 CBGUSER 000213137 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 347.68989999999974 0 1 AuxInfo=1/0/N:25,26,16,19,23,24,20,13,9,10,7,8,21,11,17,14,22,12,6,18,15,1,5,4,3,2/E:(9,10)(11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,20.3,21.3/rA:51ClOONNCCCCCCC3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s5;s11;s2s12;s13;s12;s2s14;s14;s15;s3s16;s1s17;s18;s20s22;s19;s23s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s17;s19;s20;s21;s21;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25811.inp" -scrdir="/scratch/" chk=000213137.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 000213137 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 25 26 22 15 18 21 51 6 7 8 9 10 13 11 12 27 9 28 29 10 30 31 32 33 34 35 14 36 37 15 17 16 38 39 18 19 20 21 40 41 22 42 23 25 43 24 44 45 46 24 26 47 48 26 49 50 1.7243 1.3785 1.3931 1.4352 0.976 1.5082 1.502 1.5019 1.4997 1.5003 1.5004 1.5497 1.512 1.1262 1.5415 1.1119 1.1116 1.542 1.112 1.1108 1.1109 1.1126 1.1125 1.1107 1.4953 1.1089 1.1124 1.4019 1.408 1.5365 1.1111 1.1128 1.4017 1.4073 1.4185 1.5292 1.1114 1.1063 1.3901 1.0918 1.4101 1.3941 1.0897 1.3858 1.0906 1.107 1.1043 1.4034 1.3906 1.0885 1.0908 1.402 1.0876 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 21 6 6 7 9 9 10 4 4 4 11 11 12 4 4 4 9 9 28 4 4 4 10 10 30 5 5 5 7 7 32 5 5 5 8 8 34 6 6 6 14 14 36 6 6 15 5 5 5 16 16 38 11 11 18 2 2 12 13 13 13 21 21 40 12 12 22 2 2 14 14 14 25 15 15 24 3 3 3 16 16 45 1 1 17 18 18 26 20 20 22 19 19 26 23 23 25 2 3 4 4 4 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 51 7 8 8 10 13 13 11 12 27 12 27 27 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 14 36 37 36 37 37 15 17 17 16 38 39 38 39 39 18 19 19 12 20 20 21 40 41 40 41 41 22 42 42 14 23 23 25 43 43 24 44 44 16 45 46 45 46 46 17 24 24 26 47 47 22 48 48 26 49 49 25 50 50 127.3249 110.7302 111.5146 110.982 109.016 109.1304 111.2664 110.7377 111.2496 110.1405 110.8832 108.3404 107.3302 108.7984 109.3991 108.6944 112.7476 108.5892 109.765 107.5442 109.3914 112.6996 108.7258 109.6117 108.5632 107.7528 109.5388 108.3847 112.8049 109.129 109.4859 107.4149 109.2486 112.9395 108.4293 109.4505 109.0682 107.6264 112.7084 109.4002 109.0846 110.7116 109.7159 104.9176 123.694 118.4285 117.8701 108.8558 113.1372 108.6206 110.4252 109.1341 106.5732 122.9812 119.7659 117.2329 129.5584 108.8168 121.5921 111.1188 109.6153 110.5582 109.8376 110.5597 104.9733 120.192 119.8314 119.9763 128.5291 109.0702 122.2221 121.3885 119.2351 119.3762 119.7554 118.7514 121.4932 110.7664 102.3372 108.7621 112.4941 112.4134 109.5592 119.2321 118.8323 121.9356 118.9535 119.2887 121.7576 118.6529 120.8785 120.4683 120.1358 120.018 119.8457 120.0529 119.8942 120.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 51 51 51 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 4 4 4 12 12 12 27 27 27 4 4 11 11 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 6 6 36 36 37 37 6 6 17 17 6 6 15 15 5 5 5 38 38 38 39 39 39 11 11 19 19 11 11 18 18 2 2 12 12 13 13 13 40 40 40 41 41 41 12 12 42 42 2 2 14 14 14 14 43 43 15 15 44 44 1 1 17 17 18 18 47 47 19 19 49 49 2 2 2 2 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 6 6 6 6 6 6 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 15 15 18 18 21 21 21 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 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 17 17 17 17 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 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 12 20 14 23 16 45 46 11 12 27 11 12 27 9 28 29 9 28 29 10 30 31 10 30 31 7 32 33 7 32 33 8 34 35 8 34 35 16 38 39 16 38 39 14 36 37 14 36 37 14 36 37 15 17 15 17 15 17 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 18 19 18 19 18 19 2 20 2 20 22 42 22 42 21 40 41 21 40 41 21 40 41 2 23 2 23 25 43 25 43 24 44 24 44 3 45 46 3 45 46 3 45 46 1 24 1 24 26 47 26 47 26 49 26 49 22 48 22 48 20 48 20 48 25 50 25 50 23 50 23 50 -14.713 167.3755 -16.308 168.5305 57.145 177.2628 -66.8741 -173.6456 -53.4984 66.9847 64.5995 -175.2532 -54.7702 176.9193 58.4983 -60.6417 -60.1948 -178.6158 62.2442 -176.2788 61.5167 -57.8753 60.5169 -61.6875 178.9204 -60.3328 -179.3039 61.8882 177.1752 58.2041 -60.6038 60.4803 -61.5783 179.2376 -176.711 61.2304 -57.9536 -79.0514 44.1073 162.2259 159.3886 -77.4527 40.6659 39.3904 -84.2401 161.5149 -81.816 154.5535 40.3085 160.8569 37.2264 -77.0186 -70.6128 110.4011 51.276 -127.71 167.6573 -11.3287 60.3388 178.849 -63.8441 178.8252 -62.6645 54.6423 -63.8653 54.6449 171.9518 -60.8196 63.315 -179.1785 63.2168 -172.6486 -55.1421 -179.3244 -55.1897 62.3167 48.5045 -129.8183 171.4051 -6.9177 -73.2635 108.4136 2.8804 -179.4406 -178.1283 -0.4493 179.4374 -0.7654 0.3918 -179.8111 -175.9953 -54.4042 60.8478 59.237 -179.172 -63.9199 -57.5952 63.9959 179.2479 8.2758 -177.1312 -173.3615 1.2314 178.0874 -2.0808 -0.3303 179.5014 178.264 -1.6577 0.1543 -179.7675 174.3552 60.5048 -63.7413 52.894 -60.9563 174.7976 -62.4888 -176.3392 59.4148 179.9034 -0.0446 0.1066 -179.8414 174.408 -5.436 -1.1186 179.0374 -0.6665 179.5835 179.502 -0.248 0.2018 -179.9822 -179.8786 -0.0627 179.7933 -0.0234 -0.2585 179.9247 0.0758 -179.9034 179.9158 -0.0634 0.7944 -179.2265 -179.4552 0.524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 22155 NPrTT= 111305 LenC2= 18585 LenP2D= 57154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.99D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00162 0.00372 0.00459 0.00508 0.00698 0.00715 0.00752 0.01116 0.01182 0.01223 0.01423 0.01504 0.01598 0.01822 0.01990 0.02007 0.02036 0.02048 0.02067 0.02079 0.02088 0.02095 0.02118 0.02131 0.02136 0.02147 0.02156 0.02192 0.02213 0.02517 0.03630 0.04128 0.04186 0.04358 0.04426 0.04699 0.04732 0.04818 0.05109 0.05312 0.05338 0.05381 0.05610 0.05829 0.06043 0.06134 0.06345 0.07245 0.07659 0.08168 0.08662 0.08876 0.08943 0.08985 0.09067 0.09419 0.09616 0.09729 0.10081 0.11817 0.12065 0.12616 0.12827 0.13981 0.14340 0.15428 0.15700 0.15916 0.15994 0.15996 0.16000 0.16001 0.16001 0.16125 0.16154 0.16968 0.18093 0.19527 0.20142 0.20889 0.21857 0.22006 0.22165 0.22548 0.22911 0.23322 0.24257 0.24339 0.24542 0.24900 0.24998 0.25678 0.27000 0.27271 0.27963 0.28382 0.29048 0.29386 0.30177 0.30567 0.31077 0.31382 0.32208 0.32277 0.32309 0.32342 0.32347 0.32371 0.32399 0.32409 0.32443 0.32488 0.32503 0.32531 0.32572 0.32707 0.32884 0.32911 0.33154 0.33297 0.33526 0.33878 0.34621 0.34732 0.34782 0.34829 0.34915 0.34964 0.35068 0.35164 0.39494 0.40411 0.40753 0.41176 0.41454 0.42753 0.43729 0.44636 0.45694 0.45829 0.45980 0.46497 0.46849 0.48106 0.48660 0.52284 RFO step: Lambda=-1.89278113D-08. 1 2 0.00093934 0.00000095 0.00000099 0.00000063 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 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 3.44971 2.65646 2.67526 2.78179 1.87227 2.81984 2.81036 2.80828 2.80402 2.80463 2.80350 2.94656 2.87665 2.12039 2.90275 2.08471 2.11596 2.90420 2.11599 2.08377 2.08681 2.11741 2.11617 2.09084 2.87188 2.08774 2.09228 2.68528 2.67807 2.91696 2.12250 2.09471 2.68242 2.68455 2.67747 2.91009 2.08876 2.09654 2.65413 2.06919 2.67490 2.66414 2.07425 2.66015 2.06687 2.08531 2.10288 2.66114 2.65897 2.06759 2.06620 2.67275 2.06908 2.06961 2.26163 1.89750 1.96785 1.97318 1.91082 1.91025 1.97778 1.94455 1.95379 1.94065 1.92796 1.90927 1.86111 1.86741 1.93327 1.90471 1.94002 1.90215 1.89772 1.88498 1.92726 1.93956 1.91103 1.90347 1.88663 1.89484 1.93290 1.90881 1.94146 1.89298 1.89843 1.88808 1.93836 1.94749 1.89668 1.89040 1.90419 1.88563 1.99368 1.91704 1.86774 1.89202 1.93941 1.84857 2.14161 2.08202 2.05917 1.97961 1.94474 1.86929 1.90951 1.89390 1.86199 2.17081 2.07190 2.04032 2.21276 1.96437 2.10431 1.94823 1.90460 1.92613 1.91108 1.89820 1.87409 2.10802 2.07865 2.09641 2.22294 1.94493 2.11493 2.14055 2.05794 2.08469 2.11115 2.06352 2.10845 1.96630 1.81675 1.93125 1.93172 1.92579 1.88797 2.08084 2.08311 2.11922 2.10394 2.05922 2.12002 2.06385 2.10834 2.11097 2.07967 2.09841 2.10509 2.08687 2.09109 2.10522 -0.51095 2.69439 0.03338 -3.07849 1.02295 3.11661 -1.14210 -3.10393 -0.96253 1.10809 1.00012 3.14153 -1.07104 3.06182 0.96762 -1.10953 -1.00859 -3.10280 1.10324 -3.06817 1.10031 -0.99282 1.00527 -1.10944 3.08061 -1.00214 -3.08739 1.11131 3.09902 1.01378 -1.07071 1.00567 -1.10541 3.10039 -3.07637 1.09573 -0.98165 -1.16333 1.00064 3.03084 2.95644 -1.16278 0.86742 0.76281 -1.36711 2.91707 -1.39633 2.75695 0.75794 2.87316 0.74325 -1.25576 -1.19101 1.98095 0.97585 -2.13537 2.98551 -0.12571 1.01821 3.11295 -1.12049 3.11395 -1.07450 0.97524 -1.11846 0.97628 3.02602 -1.01887 1.12549 -3.10913 1.11715 -3.02166 -0.97310 -3.10900 -0.96463 1.08393 0.74166 -2.38078 2.88523 -0.23722 -1.37341 1.78732 0.05814 3.13134 -3.11345 -0.04024 3.13735 -0.02008 0.02469 -3.13273 -2.98004 -0.86534 1.19007 1.12012 -3.04837 -0.99296 -0.90512 1.20958 -3.01820 0.05727 -3.11666 -3.10315 0.00610 3.12786 -0.01562 0.00399 -3.13949 3.11152 -0.04175 0.02922 -3.12405 -3.13492 1.12230 -0.96685 1.03734 -0.98862 -3.07778 -1.00567 -3.03163 1.16240 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-0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00009 0.00010 -0.00005 -0.00006 -0.00041 -0.00039 -0.00040 0.00000 -0.00007 -0.00004 -0.00037 -0.00043 -0.00041 -0.00038 -0.00034 -0.00039 0.00004 0.00009 0.00004 0.00024 0.00026 0.00025 -0.00011 -0.00008 -0.00009 -0.00006 -0.00003 -0.00008 -0.00011 -0.00008 -0.00014 -0.00004 0.00001 -0.00001 -0.00001 0.00005 0.00002 -0.00074 -0.00071 -0.00073 -0.00078 -0.00076 -0.00078 -0.00005 -0.00007 0.00001 0.00009 0.00007 0.00015 0.00008 0.00005 0.00013 0.00027 0.00009 0.00019 0.00000 0.00018 -0.00001 0.00003 0.00006 -0.00001 0.00006 0.00009 0.00002 0.00000 0.00003 -0.00004 0.00016 0.00015 0.00014 0.00019 0.00018 0.00017 0.00008 0.00007 0.00006 -0.00028 -0.00018 -0.00027 -0.00017 -0.00036 -0.00026 -0.00022 -0.00023 -0.00004 -0.00005 0.00016 0.00015 -0.00001 -0.00003 -0.00127 -0.00119 -0.00134 -0.00129 -0.00120 -0.00135 -0.00125 -0.00117 -0.00132 0.00020 0.00022 0.00010 0.00011 -0.00013 -0.00005 -0.00003 0.00004 0.00007 0.00004 0.00007 0.00004 -0.00052 -0.00054 -0.00056 -0.00063 -0.00064 -0.00067 -0.00046 -0.00047 -0.00050 0.00003 0.00005 0.00005 0.00007 -0.00010 -0.00008 -0.00011 -0.00009 -0.00006 -0.00001 -0.00013 -0.00009 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00004 -0.00003 -0.00006 0.00002 0.00001 0.00000 -0.00001 0.00006 0.00007 0.00002 0.00002 3.44973 2.65638 2.67518 2.78180 1.87225 2.81977 2.81030 2.80828 2.80398 2.80467 2.80350 2.94649 2.87669 2.12040 2.90279 2.08473 2.11594 2.90421 2.11597 2.08379 2.08682 2.11741 2.11615 2.09085 2.87187 2.08775 2.09229 2.68521 2.67810 2.91693 2.12249 2.09470 2.68239 2.68458 2.67753 2.91004 2.08877 2.09656 2.65411 2.06918 2.67497 2.66411 2.07424 2.66013 2.06686 2.08531 2.10287 2.66115 2.65894 2.06759 2.06620 2.67278 2.06907 2.06961 2.26162 1.89752 1.96793 1.97340 1.91091 1.91027 1.97778 1.94459 1.95378 1.94053 1.92809 1.90929 1.86108 1.86742 1.93324 1.90478 1.94007 1.90210 1.89771 1.88496 1.92728 1.93960 1.91110 1.90341 1.88659 1.89479 1.93289 1.90887 1.94152 1.89293 1.89839 1.88806 1.93836 1.94751 1.89669 1.89034 1.90420 1.88564 1.99371 1.91702 1.86779 1.89204 1.93941 1.84849 2.14157 2.08202 2.05922 1.97962 1.94474 1.86931 1.90952 1.89388 1.86197 2.17081 2.07188 2.04035 2.21278 1.96436 2.10430 1.94833 1.90464 1.92612 1.91108 1.89820 1.87395 2.10797 2.07869 2.09642 2.22300 1.94491 2.11490 2.14055 2.05794 2.08469 2.11114 2.06348 2.10851 1.96630 1.81675 1.93121 1.93174 1.92580 1.88798 2.08083 2.08309 2.11926 2.10396 2.05918 2.12004 2.06384 2.10836 2.11096 2.07967 2.09842 2.10509 2.08687 2.09110 2.10521 -0.51086 2.69449 0.03333 -3.07855 1.02254 3.11622 -1.14251 -3.10393 -0.96259 1.10805 0.99976 3.14109 -1.07145 3.06144 0.96728 -1.10992 -1.00855 -3.10271 1.10328 -3.06793 1.10057 -0.99257 1.00516 -1.10953 3.08052 -1.00220 -3.08742 1.11122 3.09891 1.01369 -1.07085 1.00564 -1.10540 3.10038 -3.07638 1.09577 -0.98163 -1.16407 0.99992 3.03011 2.95565 -1.16354 0.86665 0.76276 -1.36718 2.91708 -1.39623 2.75702 0.75809 2.87324 0.74330 -1.25563 -1.19074 1.98104 0.97604 -2.13537 2.98569 -0.12572 1.01824 3.11302 -1.12050 3.11401 -1.07441 0.97526 -1.11846 0.97631 3.02598 -1.01872 1.12565 -3.10899 1.11734 -3.02148 -0.97293 -3.10892 -0.96456 1.08399 0.74139 -2.38096 2.88495 -0.23739 -1.37378 1.78706 0.05791 3.13111 -3.11349 -0.04029 3.13751 -0.01993 0.02468 -3.13276 -2.98131 -0.86653 1.18873 1.11883 -3.04957 -0.99431 -0.90637 1.20841 -3.01952 0.05747 -3.11644 -3.10305 0.00622 3.12774 -0.01567 0.00396 -3.13945 3.11158 -0.04171 0.02929 -3.12401 -3.13544 1.12177 -0.96741 1.03671 -0.98927 -3.07845 -1.00613 -3.03211 1.16190 3.13881 0.00260 0.01322 -3.12299 3.10603 -0.03077 -0.00796 3.13842 -0.01232 3.13516 3.13111 -0.00459 -0.00143 3.13260 -3.13101 0.00302 3.13251 -0.00150 -0.01447 3.13470 -0.00058 -3.13917 3.13605 -0.00254 0.01041 -3.13421 -3.13709 0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.006079 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.383388e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 25 26 22 15 18 21 51 6 7 8 9 10 13 11 12 27 9 28 29 10 30 31 32 33 34 35 14 36 37 15 17 16 38 39 18 19 20 21 40 41 22 42 23 25 43 24 44 45 46 24 26 47 48 26 49 50 1.8255 1.4057 1.4157 1.4721 0.9908 1.4922 1.4872 1.4861 1.4838 1.4841 1.4835 1.5593 1.5223 1.1221 1.5361 1.1032 1.1197 1.5368 1.1197 1.1027 1.1043 1.1205 1.1198 1.1064 1.5197 1.1048 1.1072 1.421 1.4172 1.5436 1.1232 1.1085 1.4195 1.4206 1.4169 1.54 1.1053 1.1094 1.4045 1.095 1.4155 1.4098 1.0976 1.4077 1.0937 1.1035 1.1128 1.4082 1.4071 1.0941 1.0934 1.4144 1.0949 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 21 6 6 7 9 9 10 4 4 4 11 11 12 4 4 4 9 9 28 4 4 4 10 10 30 5 5 5 7 7 32 5 5 5 8 8 34 6 6 6 14 14 36 6 6 15 5 5 5 16 16 38 11 11 18 2 2 12 13 13 13 21 21 40 12 12 22 2 2 14 14 14 25 15 15 24 3 3 3 16 16 45 1 1 17 18 18 26 20 20 22 19 19 26 23 23 25 2 3 4 4 4 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 51 7 8 8 10 13 13 11 12 27 12 27 27 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 14 36 37 36 37 37 15 17 17 16 38 39 38 39 39 18 19 19 12 20 20 21 40 41 40 41 41 22 42 42 14 23 23 25 43 43 24 44 44 16 45 46 45 46 46 17 24 24 26 47 47 22 48 48 26 49 49 25 50 50 129.5819 108.7186 112.7495 113.0546 109.482 109.4494 113.3186 111.4148 111.9441 111.191 110.4641 109.393 106.6337 106.9946 110.7685 109.132 111.1551 108.9854 108.7314 108.0015 110.4238 111.1285 109.4938 109.0607 108.0957 108.5663 110.7468 109.367 111.2377 108.4597 108.7722 108.1788 111.0596 111.5829 108.672 108.3118 109.102 108.0388 114.2297 109.8381 107.0135 108.405 111.1199 105.9151 122.7052 119.2912 117.9817 113.4232 111.4254 107.1023 109.4069 108.5127 106.6842 124.3783 118.7112 116.902 126.7816 112.5501 120.5682 111.6254 109.1255 110.3589 109.4969 108.7587 107.3777 120.7807 119.0977 120.1154 127.3652 111.4361 121.1768 122.6446 117.9114 119.4439 120.9599 118.2312 120.8054 112.6607 104.0923 110.6524 110.6794 110.3396 108.173 119.2231 119.3536 121.4226 120.5469 117.9844 121.4681 118.2499 120.7989 120.9497 119.1563 120.2301 120.6128 119.569 119.8104 120.6204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 51 51 51 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 4 4 4 12 12 12 27 27 27 4 4 11 11 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 6 6 36 36 37 37 6 6 17 17 6 6 15 15 5 5 5 38 38 38 39 39 39 11 11 19 19 11 11 18 18 2 2 12 12 13 13 13 40 40 40 41 41 41 12 12 42 42 2 2 14 14 14 14 43 43 15 15 44 44 1 1 17 17 18 18 47 47 19 19 49 2 2 2 2 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 6 6 6 6 6 6 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 15 15 18 18 21 21 21 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 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 17 17 17 17 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 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 12 20 14 23 16 45 46 11 12 27 11 12 27 9 28 29 9 28 29 10 30 31 10 30 31 7 32 33 7 32 33 8 34 35 8 34 35 16 38 39 16 38 39 14 36 37 14 36 37 14 36 37 15 17 15 17 15 17 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 18 19 18 19 18 19 2 20 2 20 22 42 22 42 21 40 41 21 40 41 21 40 41 2 23 2 23 25 43 25 43 24 44 24 44 3 45 46 3 45 46 3 45 46 1 24 1 24 26 47 26 47 26 49 26 49 22 48 22 48 20 48 20 48 25 50 25 50 23 50 23 -29.2753 154.3774 1.9125 -176.3847 58.6108 178.5687 -65.4377 -177.842 -55.1487 63.4891 57.3029 179.9963 -61.3659 175.4296 55.4405 -63.5714 -57.7881 -177.7772 63.2109 -175.793 63.043 -56.8845 57.5976 -63.5664 176.5061 -57.4186 -176.8943 63.6731 177.5609 58.0852 -61.3474 57.6208 -63.3354 177.6395 -176.2631 62.7806 -56.2444 -66.6541 57.3322 173.6542 169.3913 -66.6224 49.6996 43.7057 -78.3294 167.1358 -80.0036 157.9613 43.4265 164.6201 42.585 -71.9498 -68.2398 113.5002 55.912 -122.348 171.0572 -7.2028 58.3394 178.3591 -64.1993 178.4161 -61.5642 55.8774 -64.0831 55.9366 173.3782 -58.3772 64.4859 -178.1399 64.0082 -173.1286 -55.7545 -178.1325 -55.2693 62.1048 42.4942 -136.4089 165.3115 -13.5916 -78.6908 102.4061 3.3311 179.4128 -178.3874 -2.3057 179.7568 -1.1502 1.4148 -179.4922 -170.7436 -49.5803 68.1858 64.1781 -174.6586 -56.8924 -51.8597 69.3036 -172.9302 3.2812 -178.5714 -177.7976 0.3498 179.2133 -0.8949 0.2284 -179.8798 178.2769 -2.3921 1.6742 -178.9947 -179.6174 64.3033 -55.3965 59.4353 -56.6439 -176.3437 -57.6204 -173.6996 66.6006 179.8386 0.146 0.7549 -178.9377 177.9683 -1.7585 -0.4499 179.8233 -0.7026 179.632 179.4072 -0.2582 -0.0798 179.4846 -179.3936 0.1708 179.4802 -0.0835 -0.8276 179.6087 -0.0345 -179.862 179.6826 -0.1449 0.5928 -179.5811 -179.7431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.68989999999974 AuxInfo=1/0/N:25,26,16,19,23,24,20,13,9,10,7,8,21,11,17,14,22,12,6,18,15,1,5,4,3,2/E:(9,10)(11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,20.3,21.3/rA:51ClOONNCCCCCCC3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s5;s11;s2s12;s13;s12;s2s14;s14;s15;s3s16;s1s17;s18;s20s22;s19;s23s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s17;s19;s20;s21;s21;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2015354 0.1165454 0.0828672 -9.97440 -9.96548 -9.95735 -9.94563 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.3074 -1.6303 -0.3365 2.1167 -191.9245 -160.5464 -150.3701 -3.5369 4.7269 -5.7835 -24.3108 7.0673 17.2436 -3.5369 4.7269 -5.7835 311.8468 -206.0187 -30.0281 -28.7092 -6.9744 -59.3991 16.0604 -43.3339 -27.2227 0.4397 -13004.9714 -6179.0337 -1160.6448 -792.7834 4.1431 -815.6973 -189.1090 -120.3179 -114.2900 -2483.6166 -1714.6154 -1135.5146 -198.9975 -110.6622 -237.9081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.68989999999974 AuxInfo=1/0/N:25,26,16,19,23,24,20,13,9,10,7,8,21,11,17,14,22,12,6,18,15,1,5,4,3,2/E:(9,10)(11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,20.3,21.3/rA:51ClOONNCCCCCCC3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s5;s11;s2s12;s13;s12;s2s14;s14;s15;s3s16;s1s17;s18;s20s22;s19;s23s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s17;s19;s20;s21;s21;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1948984 0.1126800 0.0802935 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= 296 297 298 299 299 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 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= 22155 NPrTT= 111305 LenC2= 18470 LenP2D= 56650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.23D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 293 294 295 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1533.26340941873 -1533.38280922020 -0.119399801470 -1533.64480601704 -0.261996796834 -1533.64816559416 -0.003359577121 -1533.66978143511 -0.021615840952 -1533.67181064791 -0.002029212802 -1533.67190100332 -0.000090355405 -1533.67191684527 -0.000015841953 -1533.67193882770 -0.000021982429 -1533.67194759171 -0.000008764009 -1533.67194634429 0.000001247415 -1533.67194800367 -0.000001659380 -1533.67194803068 -0.000000027004 -1533.67194803147 -0.000000000791 -1533.67194803159 -0.000000000118 -1533.67194803158 0.000000000010 -1533.67194803154 0.000000000040 -1533.67194803 17 1.527817375828e+03 -8.539441941990e+03 3.004687428201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 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. 5.14385290e-01 -6.41409461e-01 -1.32392879e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 8 8 7 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 -0.002753291 0.045996242 0.013710072 -0.003621993 -0.005208546 0.002999022 -0.026138664 0.006925839 0.007346561 -0.003911763 0.007476798 0.013058921 0.005004269 -0.014511438 -0.011563944 -0.002802454 -0.000723822 -0.002954690 0.003986049 -0.003841986 -0.012124825 0.005998102 -0.008755124 -0.009271333 -0.004778302 0.005905042 0.010299675 -0.002449447 0.006664091 0.008199448 0.005465272 0.002412162 0.015028230 -0.007448284 0.000166915 0.009393429 0.001813332 0.008496045 0.012794233 -0.000649056 -0.000823444 0.003779668 0.010895961 0.013131860 -0.014083035 -0.000182963 -0.006314628 0.003540504 0.000346286 -0.002480261 0.001709452 0.003184775 -0.009441720 -0.017339957 -0.001015788 -0.000261947 0.002586305 -0.002701158 -0.002726202 0.002289387 -0.000201876 -0.001834341 0.002389464 0.003123881 -0.021738479 -0.009078085 -0.000328605 -0.000750195 0.003439374 0.003208172 0.008032005 -0.003256949 -0.000043957 -0.012073028 0.001186982 -0.000336477 -0.009606691 -0.007518543 0.000410183 0.000054157 -0.004979434 -0.002176478 -0.003472874 0.003211425 -0.001224304 -0.000538619 0.003693278 -0.001283157 0.003944428 0.000845058 -0.002562593 0.002777984 -0.001915379 0.003019111 -0.001632930 0.001600670 0.001547982 -0.003745214 -0.000769132 0.001540363 0.000559854 -0.002923640 0.000468586 0.002259618 -0.001296546 0.000517397 -0.002196412 -0.003596531 -0.004344661 0.002375177 0.000664313 0.003183165 -0.000748284 -0.003924905 0.001581420 0.003562196 -0.000185905 -0.000128765 -0.004702151 -0.002791201 -0.000703412 0.000165927 -0.004364966 -0.001189802 -0.000301446 0.001554130 -0.000729949 0.000177712 0.004945241 0.000386508 -0.001495626 -0.000916262 0.006965849 -0.001536727 -0.001843929 0.006116404 -0.005755291 -0.003526346 0.000881139 0.002320875 -0.002265131 0.000838263 0.002038139 -0.000748640 -0.000238250 -0.005147423 0.001407857 0.000185695 -0.003240291 -0.003069218 0.003277287 0.010162074 -0.005364171 0.045996242 0.007095155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1533.68838630325 -1533.68838304353 0.000003259725 -1533.68828678576 0.000096257766 -1533.68829107526 -0.000004289495 -1533.68829344192 -0.000002366668 -1533.68829519091 -0.000001748990 -1533.68829529795 -0.000000107041 -1533.68829530439 -0.000000006437 -1533.68829530451 -0.000000000116 -1533.68829530453 -0.000000000023 -1533.68829530 10 1.527011542615e+03 -8.481525744375e+03 2.976109026211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704165 -18.809168 -18.754924 -13.996130 -13.989269 -9.981692 -9.973332 -9.968869 -9.949004 -9.941808 -9.932482 -9.927233 -9.925914 -9.923981 -9.922606 -9.921346 -9.919441 -9.917895 -9.917224 -9.916735 -9.914974 -9.910501 -9.910170 -9.906646 -9.906179 -9.895540 -9.183170 -7.008933 -6.995160 -6.994905 -0.989495 -0.920420 -0.863501 -0.830463 -0.814111 -0.786809 -0.767509 -0.732189 -0.706197 -0.703382 -0.698163 -0.689369 -0.669589 -0.648528 -0.629958 -0.604932 -0.579467 -0.577601 -0.570707 -0.554314 -0.546006 -0.531358 -0.523511 -0.497831 -0.482643 -0.462812 -0.455906 -0.444431 -0.443910 -0.434434 -0.427411 -0.420565 -0.414046 -0.412101 -0.407834 -0.403751 -0.398014 -0.394507 -0.387206 -0.384847 -0.376269 -0.369995 -0.362123 -0.360557 -0.354711 -0.348970 -0.340996 -0.339603 -0.332268 -0.328594 -0.325355 -0.316734 -0.312356 -0.307859 -0.305103 -0.301862 -0.293856 -0.287812 -0.285730 -0.277794 -0.269881 -0.268450 -0.242052 -0.230218 -0.224424 -0.214908 -0.191258 -0.173319 -0.166351 -0.056528 -0.052176 -0.040900 -0.026416 -0.017036 0.040975 0.049485 0.069015 0.073089 0.077709 0.081745 0.086303 0.094263 0.095316 0.105072 0.108873 0.111897 0.119167 0.119686 0.123354 0.127186 0.132876 0.134792 0.139362 0.140805 0.145483 0.147748 0.148875 0.152861 0.157589 0.161246 0.163893 0.165208 0.173352 0.178315 0.179069 0.184679 0.193002 0.197493 0.197980 0.200472 0.201689 0.205194 0.210271 0.215165 0.221240 0.226528 0.232200 0.234410 0.238487 0.248454 0.251538 0.256396 0.269561 0.272250 0.278318 0.283936 0.289445 0.292248 0.298582 0.300382 0.304811 0.307876 0.320039 0.326133 0.330649 0.337828 0.340287 0.343927 0.347308 0.348536 0.353230 0.357627 0.360249 0.362126 0.367453 0.368933 0.374290 0.377486 0.381111 0.385867 0.387958 0.392116 0.399368 0.402420 0.408128 0.415370 0.417597 0.421450 0.426214 0.432381 0.442695 0.449777 0.453211 0.463216 0.468486 0.478183 0.491051 0.495188 0.498295 0.510674 0.511778 0.521051 0.530319 0.535101 0.545330 0.551034 0.578667 0.585631 0.601016 0.607856 0.615117 0.618324 0.622764 0.632527 0.640295 0.643221 0.659062 0.663887 0.685670 0.691404 0.699855 0.713773 0.729379 0.743483 0.762521 0.770097 0.777619 0.794622 0.807765 0.830541 0.841753 0.846908 0.853666 0.864420 0.866658 0.885556 0.886796 0.893489 0.906861 0.918055 0.932692 0.937079 0.947344 0.957438 0.966201 0.969884 0.980724 0.991658 1.001409 1.009526 1.010955 1.020489 1.025426 1.029489 1.047937 1.062303 1.079072 1.089032 1.094198 1.107730 1.109059 1.136055 1.143853 1.151849 1.161027 1.169119 1.171255 1.183372 1.195883 1.212217 1.229394 1.236239 1.243467 1.267379 1.273088 1.304065 1.309986 1.349182 1.361861 1.388665 1.424881 1.461344 1.511594 1.546260 1.580568 1.653597 1.660979 1.802179 5.875139 5.906179 5.910062 8.818034 22.298916 22.340722 22.479942 22.501221 22.540073 22.541899 22.570969 22.577686 22.592249 22.596226 22.617846 22.636720 22.656790 22.660033 22.669502 22.684368 22.688810 22.697798 22.701455 22.778332 22.781854 31.549846 31.557159 41.487730 41.562844 217.721503 137.016892 29.115021 29.119120 22.048659 22.049069 15.955365 15.955930 15.956079 15.957848 15.960143 15.953398 15.954774 15.953549 15.954953 15.958530 15.953871 15.956864 15.957278 15.957071 15.956947 15.955587 15.954788 15.955887 15.953987 15.955781 15.956722 21.398124 20.479112 20.497597 20.497531 2.563476 2.543516 1.647185 1.746843 1.847249 1.649853 2.211972 1.566142 1.542941 1.578332 1.872697 1.492002 1.706776 1.835323 1.614804 1.660614 1.574537 1.563925 1.493145 1.588047 1.427340 1.421064 1.580585 1.333611 1.327811 1.222901 1.363417 1.394358 1.297295 1.439625 1.236544 1.321365 1.263311 1.263757 1.124651 1.262967 1.338554 1.344174 1.261740 1.427670 1.314731 1.343584 1.292439 1.350311 1.321917 1.735054 1.341327 1.308164 1.338148 1.458467 1.382633 1.315818 1.400431 1.204469 1.375695 1.385461 1.612532 1.725230 1.573272 1.866803 2.348798 1.977917 1.221678 1.499608 1.244130 2.223021 1.763574 1.674488 1.657477 1.453338 1.586826 1.407711 1.694249 2.651501 1.451220 2.181390 1.665083 1.225449 1.421325 1.495185 1.518565 1.328455 1.475667 1.372231 1.380537 1.304559 1.387289 1.286099 1.347457 1.072954 1.331007 1.177125 1.337766 1.339286 1.384642 1.445152 1.390089 1.285778 1.490890 1.330720 1.373904 1.422055 1.452425 1.571994 1.364586 1.328270 1.383215 1.382998 1.403740 1.850623 1.363273 1.416406 1.529547 1.450183 1.744349 1.511129 1.542087 1.597075 1.362299 1.541103 1.164296 1.364142 1.449176 1.471505 1.359133 1.503458 1.474479 1.390160 1.417778 1.452503 1.695093 1.562355 1.870383 1.517194 1.976705 1.660318 1.612396 2.032058 1.928484 1.691580 2.004568 1.543970 1.760838 1.881715 1.954142 2.126425 1.740526 1.842044 1.940546 1.732314 1.881527 2.095886 2.061317 2.151546 2.012438 1.797080 1.805606 1.998113 2.084997 2.170844 1.975364 2.072451 2.107613 2.278132 1.990158 1.902705 2.216941 2.348748 2.159443 2.069673 2.335978 1.953171 1.912031 2.161726 2.344584 1.952873 2.080774 1.918611 2.762175 2.098808 2.288184 2.653436 2.512867 2.884780 2.325394 2.759506 2.246647 2.435411 2.395015 3.043441 2.936990 2.401702 2.262035 2.325338 2.296596 2.479040 2.674236 2.467714 2.630331 2.542506 2.545832 2.807827 2.822173 2.786566 2.741500 2.727315 2.723446 2.651457 2.800412 2.788798 2.952501 2.847346 2.798620 2.921581 2.898810 2.727122 3.021322 2.843811 2.875038 2.949850 2.903458 2.927479 2.773478 2.647979 2.921816 3.105033 2.936313 2.653737 2.928033 2.867735 2.815806 2.820087 2.767507 2.805201 2.703018 2.715271 2.714965 2.792878 2.692033 2.791143 2.800723 2.904295 2.941600 2.912619 2.966847 2.807546 2.876054 2.944076 2.961569 2.955967 3.084772 3.052710 3.222216 3.082652 4.066485 4.253203 4.132982 5.467942 16.519088 16.516729 16.578817 34.866866 57.406853 57.405053 57.406340 57.409865 57.407802 57.404383 57.407577 57.405189 57.411718 57.399009 57.406548 57.382927 57.392166 57.387592 57.396359 57.395808 57.403678 57.385145 57.390049 57.384043 57.388641 80.072603 80.072359 105.851458 105.841214 561.934967 1.527011542615D+03 PT11491.200S 2017-11-17T14:57:27.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22406 0.97427 1.00994 1.08580 0.92475 1.80270 1.78486 1.80159 0.22745 0.22819 0.22724 0.92159 0.70241 0.91076 0.96364 0.56257 0.92434 1.13220 0.85943 0.93811 0.89443 1.27708 0.98357 1.21987 0.45174 0.13950 0.39184 1.13229 0.85955 0.94436 0.88842 1.15105 1.01219 1.29846 0.42607 0.22401 0.49276 1.15955 0.83066 0.83836 0.81358 0.91006 0.97189 1.08420 0.10965 0.12821 0.26388 1.15955 0.83070 0.84083 0.78610 0.91857 0.96520 1.08498 0.09656 0.13559 0.26391 1.17436 0.81392 0.72606 0.64104 0.82595 0.87970 0.88734 0.01131 0.06762 0.14863 1.17432 0.81412 0.73031 0.64746 0.86246 0.85298 0.91643 0.07404 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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 Cl O O N 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 -0.019963 -0.287763 -0.429154 -0.110050 -0.081971 -0.175936 -0.361894 -0.368665 -0.383804 -0.393819 -0.675460 0.442333 -0.327850 0.450303 0.146263 -0.421140 -0.420276 0.205435 -0.446330 -0.365022 -0.325564 -0.190925 -0.396433 -0.218464 -0.262710 -0.230740 0.216666 0.224804 0.195668 0.196899 0.220790 0.195033 0.198288 0.202121 0.202906 0.240559 0.249166 0.184568 0.204982 0.238419 0.195260 0.268109 0.238753 0.267389 0.211442 0.184489 0.262927 0.256736 0.230449 0.232081 0.331094 0.00000 -9.98169 -9.97333 -9.96887 -9.94900 -9.94181 -9.93248 -9.92723 -9.92591 -9.92398 -9.92261 -9.92135 -9.91944 -9.91789 -9.91722 -9.91674 -9.91497 -9.91050 -9.91017 -9.90665 -9.90618 -9.89554 -9.18317 -7.00893 -6.99516 -6.99491 -0.98949 -0.92042 -0.86350 -0.83046 -0.81411 -0.78681 -0.76751 -0.73219 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22402 0.97460 1.01029 1.08754 0.92831 1.80273 1.78412 1.80072 0.22777 0.22879 0.22760 0.91815 0.68583 0.89602 0.98107 0.61345 0.92964 1.13221 0.85948 0.93464 0.90082 1.29160 0.96488 1.20866 0.46682 0.15665 0.39507 1.13238 0.85947 0.94903 0.90507 1.13450 1.07596 1.21979 0.43235 0.30701 0.42092 1.15943 0.83080 0.83002 0.79265 0.91123 0.96404 1.12593 0.09461 0.10083 0.29387 1.15943 0.83083 0.83326 0.75959 0.92156 0.95732 1.12452 0.08009 0.11043 0.28952 1.17436 0.81393 0.72528 0.64607 0.82284 0.87987 0.89074 0.01062 0.06157 0.14253 1.17431 0.81412 0.73027 0.64534 0.86111 0.85569 0.92320 0.06483 0.12276 0.17499 1.17430 0.81410 0.72947 0.64669 0.89174 0.87418 0.87482 0.08245 0.12339 0.16006 1.17431 0.81413 0.72938 0.64499 0.88817 0.87376 0.87619 0.09492 0.12599 0.15635 1.17433 0.81414 0.73084 0.63567 0.86036 0.85131 0.92142 0.09380 0.12938 0.17971 1.17425 0.81408 0.71937 0.70333 0.90076 0.88702 0.89385 0.22761 0.14284 0.18128 1.17434 0.81384 0.75044 0.38361 0.81709 0.90949 0.87563 0.14513 -0.13618 -0.14636 1.17435 0.81421 0.73170 0.62217 0.82589 0.88927 0.91004 0.03750 0.12782 0.17906 1.17435 0.81397 0.75265 0.35495 0.79626 0.91434 0.88652 0.20949 -0.11670 -0.20995 1.17441 0.81379 0.76923 0.33617 0.85982 0.77517 0.90507 0.13426 0.03788 0.02854 1.17429 0.81420 0.72682 0.61098 0.85959 0.88013 0.92715 0.07217 0.15748 0.20474 1.17435 0.81397 0.74910 0.55901 0.81718 0.90128 0.90818 0.20876 0.05485 0.23027 1.17445 0.81381 0.77189 0.35161 0.83160 0.75512 0.94198 0.18275 -0.00656 -0.01906 1.17440 0.81404 0.75252 0.55585 0.76958 0.90897 0.93334 0.26200 0.05434 0.19808 1.17435 0.81404 0.75042 0.56458 0.81032 0.90527 0.91035 0.22546 0.01160 0.19379 1.17443 0.81424 0.74137 0.61198 0.79819 0.82629 0.95047 0.07970 0.09939 0.22236 1.17447 0.81397 0.74428 0.66705 0.86941 0.76567 0.90653 0.18772 -0.02614 0.02832 1.17434 0.81406 0.74988 0.55796 0.78043 0.91526 0.93313 0.25301 0.02238 0.18177 1.17438 0.81409 0.75218 0.54426 0.81025 0.92752 0.88027 0.19459 0.08909 0.03674 1.17439 0.81416 0.75169 0.52986 0.77063 0.93447 0.90843 0.24828 0.14791 -0.01785 1.17441 0.81416 0.75447 0.53912 0.75837 0.92250 0.92545 0.24585 0.05907 0.03773 0.51381 0.27435 0.51528 0.25720 0.50968 0.30337 0.50990 0.30146 0.51815 0.25538 0.51726 0.27838 0.50868 0.30365 0.50865 0.29638 0.51564 0.27961 0.51585 0.24729 0.50961 0.24038 0.51058 0.31830 0.51549 0.28165 0.50960 0.25481 0.51495 0.29042 0.51171 0.22241 0.51657 0.25394 0.51057 0.22620 0.51675 0.26703 0.51488 0.30453 0.51206 0.23138 0.51115 0.23002 0.51583 0.25536 0.51572 0.25356 0.49121 0.17940 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 Cl O O N 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 -0.064480 -0.310841 -0.436481 -0.103407 -0.066558 -0.167807 -0.366622 -0.371212 -0.378182 -0.390951 -0.644374 0.412962 -0.312005 0.424125 0.165635 -0.427555 -0.416966 0.202423 -0.423108 -0.360186 -0.318413 -0.131276 -0.382215 -0.223364 -0.261982 -0.231130 0.211842 0.227516 0.186942 0.188645 0.226465 0.204357 0.187672 0.194977 0.204747 0.236854 0.250014 0.171123 0.202866 0.235590 0.194630 0.265878 0.229498 0.263230 0.216220 0.180586 0.256557 0.258829 0.228812 0.230724 0.329392 0.00000 5.89359625e-01 -8.82114480e-01 -1.74673955e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4980 -2.2421 -0.4440 2.7328 -193.1190 -162.2666 -149.7991 -2.8745 4.0308 -6.9845 -24.7241 6.1283 18.5958 -2.8745 4.0308 -6.9845 315.7962 -226.4543 -37.8275 -24.3450 -35.7448 -58.6004 7.6476 -42.7977 -33.2362 0.8468 -13531.5462 -6422.8710 -1212.0083 -665.9105 -106.0357 -901.7045 -257.4699 -142.4953 -167.1877 -2621.5686 -1709.9211 -1169.7852 -243.9212 -142.0970 -259.3390 0 -1533.6882953 8.416E-9 1.236E-5 -18.3817566,4.5562337,13.8255229,-2.1371339,2.9967838,-5.1928151 C01 [X(C21H25Cl1N2O2)] 0.5893596 -0.8821145 -0.174674 @ 0.000004062 -0.000007811 0.000003783 0.000005792 0.000000676 0.000018801 0.000001557 -0.000002167 -0.000002962 0.000002277 0.000017574 0.000020007 0.000004305 0.000016146 -0.000005549 -0.000010088 -0.000024156 -0.000000220 0.000027843 -0.000005870 0.000009496 0.000006895 -0.000002141 -0.000024889 -0.000018405 -0.000014456 -0.000000712 0.000004206 -0.000019535 0.000008522 -0.000021161 0.000010030 -0.000016826 0.000021833 0.000005149 -0.000032442 -0.000008567 0.000003783 0.000001602 0.000006265 0.000000755 -0.000020422 -0.000020397 -0.000051605 0.000016453 -0.000003252 -0.000022007 -0.000001959 -0.000003966 0.000005080 0.000013157 -0.000007852 0.000057642 0.000014155 0.000004347 -0.000018953 -0.000006510 0.000007485 0.000038780 -0.000008508 0.000000873 0.000015193 0.000006362 -0.000004825 0.000007718 0.000019637 -0.000003593 -0.000039518 -0.000012325 0.000004880 -0.000019830 -0.000006541 -0.000003292 0.000002044 0.000014086 -0.000000512 0.000021945 -0.000027285 0.000007759 -0.000002795 0.000005239 -0.000003260 0.000006406 -0.000000565 -0.000000997 -0.000001081 0.000000869 -0.000001188 -0.000010216 -0.000001403 -0.000000437 -0.000010557 0.000002897 0.000003271 0.000004758 0.000003343 0.000004321 0.000006568 0.000000263 0.000001634 0.000005496 0.000003809 -0.000002610 -0.000001643 -0.000002318 0.000000836 -0.000004903 0.000001605 0.000004037 -0.000006019 0.000006104 -0.000001442 0.000003509 0.000000704 0.000002079 0.000000768 -0.000003159 -0.000000917 0.000007950 0.000002914 0.000002618 0.000010826 0.000004451 0.000002355 -0.000003568 0.000001635 -0.000002660 -0.000001855 -0.000006786 -0.000002524 -0.000003318 0.000002710 0.000001788 0.000002213 0.000002126 -0.000003527 0.000004876 -0.000001126 -0.000003155 0.000008739 -0.000003753 -0.000001135 0.000004765 0.000007433 0.000000584 -0.000001577 -0.000010489 -0.000003666 0.000000724 -0.000006493 -0.000000476 0.000005471 0.000011083 347.68989999999974 AuxInfo=1/0/N:25,26,16,19,23,24,20,13,9,10,7,8,21,11,17,14,22,12,6,18,15,1,5,4,3,2/E:(9,10)(11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,20.3,21.3/rA:51ClOONNCCCCCCC3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s5;s11;s2s12;s13;s12;s2s14;s14;s15;s3s16;s1s17;s18;s20s22;s19;s23s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s17;s19;s20;s21;s21;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000213137 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H25ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.68989999999974 0 1 AuxInfo=1/0/N:25,26,16,19,23,24,20,13,9,10,7,8,21,11,17,14,22,12,6,18,15,1,5,4,3,2/E:(9,10)(11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,20.3,21.3/rA:51ClOONNCCCCCCC3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s5;s11;s2s12;s13;s12;s2s14;s14;s15;s3s16;s1s17;s18;s20s22;s19;s23s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s17;s19;s20;s21;s21;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22232.inp" -scrdir="/scratch/" chk=000213137-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 000213137 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 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| 0.000192 0.000050 0.089182 0.024178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.346406e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2444.7169122239 318 736 318 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C21H25ClN2O2 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 0 347.68989999999974 AuxInfo=1/0/N:25,26,16,19,23,24,20,13,9,10,7,8,21,11,17,14,22,12,6,18,15,1,5,4,3,2/E:(9,10)(11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,20.3,21.3/rA:51ClOONNCCCCCCC3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s5;s11;s2s12;s13;s12;s2s14;s14;s15;s3s16;s1s17;s18;s20s22;s19;s23s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s17;s19;s20;s21;s21;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1948984 0.1126800 0.0802935 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= 22155 NPrTT= 111305 LenC2= 18470 LenP2D= 56650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.23D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 301 301 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1533.30089405178 -1533.40768856083 -0.106794509045 -1533.65936075478 -0.251672193951 -1533.66171923485 -0.002358480074 -1533.68597786295 -0.024258628095 -1533.68825097813 -0.002273115188 -1533.68838536058 -0.000134382447 -1533.68840377872 -0.000018418144 -1533.68814004889 0.000263729835 -1533.68814780594 -0.000007757053 -1533.68814600745 0.000001798488 -1533.68814846078 -0.000002453328 -1533.68814851003 -0.000000049250 -1533.68814851087 -0.000000000841 -1533.68814851116 -0.000000000287 -1533.68814851125 -0.000000000085 -1533.68814851123 0.000000000015 -1533.68814851 17 1.527012263544e+03 -8.481526658143e+03 2.976109333864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 402653184 MDV= 402444899 LenX= 402444899 LenY= 402343334 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= 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= 402652352 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= 720000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 4.82D+02 1.16D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 8.21D+01 2.26D+00. 153 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 4.12D-01 5.08D-02. 153 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.81D-04 8.90D-04. 96 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 3.32D-08 2.28D-05. 7 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 3.50D-12 2.90D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 2.18D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 718 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.907 -44.761 320.939 13.772 6.210 216.202 330.404 -98.988 562.764 41.366 25.032 453.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11754.900S 2017-11-17T15:46:44.000+01:00 -100.70416 -18.80917 -18.75493 -13.99612 -13.98925 -9.98170 -9.97332 -9.96887 -9.94899 -9.94181 -9.93249 -9.92723 -9.92591 -9.92397 -9.92261 -9.92135 -9.91943 -9.91788 -9.91721 -9.91673 -9.91497 -9.91050 -9.91016 -9.90663 -9.90617 -9.89555 -9.18317 -7.00893 -6.99516 -6.99490 -0.98949 -0.92042 -0.86349 -0.83046 -0.81411 -0.78680 -0.76751 -0.73218 -0.70620 -0.70338 -0.69816 -0.68937 -0.66959 -0.64853 -0.62996 -0.60493 -0.57947 -0.57760 -0.57071 -0.55431 -0.54600 -0.53136 -0.52351 -0.49783 -0.48264 -0.46281 -0.45590 -0.44443 -0.44391 -0.43443 -0.42741 -0.42056 -0.41404 -0.41210 -0.40783 -0.40375 -0.39801 -0.39451 -0.38721 -0.38485 -0.37627 -0.36999 -0.36212 -0.36056 -0.35471 -0.34897 -0.34100 -0.33960 -0.33227 -0.32859 -0.32535 -0.31673 -0.31236 -0.30786 -0.30510 -0.30186 -0.29386 -0.28781 -0.28573 -0.27779 -0.26988 -0.26845 -0.24205 -0.23022 -0.22442 -0.21491 -0.19126 -0.17332 -0.16635 -0.05653 -0.05218 -0.04090 -0.02641 -0.01703 0.04097 0.04948 0.06903 0.07310 0.07771 0.08174 0.08631 0.09427 0.09532 0.10509 0.10888 0.11190 0.11916 0.11969 0.12335 0.12720 0.13288 0.13480 0.13936 0.14081 0.14548 0.14775 0.14887 0.15286 0.15759 0.16125 0.16389 0.16521 0.17338 0.17833 0.17908 0.18469 0.19302 0.19750 0.19799 0.20048 0.20169 0.20521 0.21027 0.21517 0.22124 0.22654 0.23220 0.23442 0.23849 0.24846 0.25155 0.25640 0.26956 0.27226 0.27832 0.28397 0.28944 0.29226 0.29860 0.30038 0.30482 0.30792 0.32003 0.32617 0.33067 0.33786 0.34030 0.34393 0.34732 0.34854 0.35324 0.35763 0.36027 0.36213 0.36745 0.36895 0.37427 0.37749 0.38113 0.38588 0.38796 0.39212 0.39938 0.40242 0.40816 0.41537 0.41759 0.42147 0.42620 0.43239 0.44271 0.44980 0.45322 0.46322 0.46851 0.47818 0.49106 0.49520 0.49832 0.51069 0.51180 0.52109 0.53033 0.53511 0.54536 0.55107 0.57869 0.58565 0.60103 0.60790 0.61515 0.61833 0.62280 0.63254 0.64032 0.64325 0.65908 0.66389 0.68566 0.69142 0.69987 0.71380 0.72940 0.74349 0.76254 0.77011 0.77763 0.79464 0.80778 0.83059 0.84174 0.84692 0.85370 0.86445 0.86670 0.88556 0.88680 0.89348 0.90687 0.91807 0.93268 0.93709 0.94735 0.95745 0.96621 0.96988 0.98072 0.99166 1.00142 1.00953 1.01096 1.02049 1.02543 1.02950 1.04795 1.06231 1.07910 1.08904 1.09424 1.10775 1.10908 1.13606 1.14386 1.15186 1.16105 1.16911 1.17127 1.18338 1.19588 1.21225 1.22940 1.23624 1.24346 1.26738 1.27311 1.30407 1.30998 1.34921 1.36187 1.38868 1.42488 1.46135 1.51161 1.54627 1.58056 1.65360 1.66099 1.80214 5.87513 5.90621 5.91007 8.81804 22.29892 22.34073 22.47994 22.50122 22.54008 22.54190 22.57097 22.57769 22.59226 22.59623 22.61785 22.63673 22.65679 22.66003 22.66951 22.68437 22.68881 22.69780 22.70147 22.77834 22.78186 31.54986 31.55717 41.48773 41.56284 217.72150 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 Cl O O N 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 -0.064547 -0.310821 -0.436471 -0.103541 -0.066496 -0.167539 -0.366265 -0.371246 -0.378285 -0.390808 -0.644485 0.413092 -0.312016 0.424440 0.165499 -0.427649 -0.417040 0.202247 -0.423151 -0.360229 -0.318424 -0.131081 -0.382418 -0.223506 -0.261985 -0.231062 0.211837 0.227414 0.186911 0.188598 0.226424 0.204330 0.187659 0.194947 0.204696 0.236836 0.250033 0.171120 0.202864 0.235624 0.194649 0.265878 0.229524 0.263247 0.216219 0.180607 0.256615 0.258864 0.228801 0.230691 0.329399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O N N C C C C C C C C C C C C C C C C C C C C C -0.064547 -0.310821 -0.107072 -0.103541 -0.066496 0.044298 0.048060 0.043776 0.013704 0.008835 -0.157616 0.413092 0.061968 0.424440 0.165499 0.002624 -0.151162 0.202247 -0.193627 -0.096982 0.078403 -0.131081 -0.125803 0.035358 -0.033184 -0.000372 0.00000 2.83470506e-01 1.02739403e+00 1.39890646e-01 2.37907172e+02 -4.47611359e+01 3.20938955e+02 1.37717358e+01 6.21018557e+00 2.16202272e+02 -9.0543 -4.8582 0.0006 0.0016 0.0018 4.1334 16.8441 26.1227 33.3503 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 16.7543 26.1043 33.3435 38.0691 52.4794 60.1516 75.4871 94.8858 103.4886 119.2433 144.2368 160.2310 189.2868 201.8431 214.0257 241.9503 243.7022 260.7852 268.8132 289.2496 309.6459 317.3663 326.1733 331.9257 350.7972 386.0025 406.3575 429.9385 430.5500 461.0406 466.5497 485.1229 488.9587 520.9258 524.8543 550.5228 583.8779 615.5846 630.4735 644.8956 683.7867 689.4584 714.8379 742.4630 760.1321 765.9545 772.0697 777.0749 813.3986 822.9793 832.8427 845.5168 858.6506 868.4109 889.7372 897.9943 936.1433 943.4497 949.7272 955.5276 961.4011 977.8128 995.3027 1006.9770 1037.2811 1044.9613 1052.1100 1057.6964 1067.8994 1077.5432 1079.3946 1092.5405 1100.3194 1115.5641 1119.2040 1131.7885 1145.2178 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