Gaussian 09 GINC-KIMIK2028 CBGUSER 000213439 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 321.6724999999998 0 1 AuxInfo=1/0/N:9,17,18,7,8,11,15,16,22,23,20,21,5,6,10,12,24,19,13,14,1,4,2,3/E:(4,5)(9,10)(11,12)(13,14)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:48ClOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s2s11;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21869.inp" -scrdir="/scratch/" chk=000213439.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 000213439 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 12 13 14 19 5 6 10 7 25 26 8 27 28 9 29 30 9 31 32 33 34 11 35 36 12 37 38 39 40 14 15 16 17 41 18 42 18 43 44 20 21 22 45 23 46 24 47 24 48 1.7263 1.4709 1.3637 1.4026 1.3875 1.5008 1.5015 1.5004 1.5378 1.1113 1.1115 1.5379 1.1113 1.112 1.5337 1.1083 1.1047 1.5337 1.1083 1.1049 1.1054 1.1064 1.5385 1.116 1.1104 1.5251 1.1114 1.1076 1.1011 1.1051 1.4216 1.4002 1.392 1.4004 1.0859 1.4013 1.0899 1.3961 1.0905 1.0879 1.4016 1.4096 1.3968 1.0881 1.3912 1.0886 1.3962 1.0904 1.4013 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 5 5 6 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 9 9 31 7 7 7 8 8 33 4 4 4 11 11 35 10 10 10 12 12 37 2 2 2 11 11 39 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 19 6 10 10 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 11 39 40 39 40 40 14 15 15 13 16 16 17 41 41 18 42 42 18 43 43 17 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23 118.2326 117.8563 110.9161 110.9084 110.4496 109.9045 107.7873 112.6639 109.5677 109.8282 106.9946 109.8982 112.7225 107.6493 109.8903 109.4745 107.105 111.0033 109.3642 109.705 109.5829 110.5503 106.5269 111.134 109.3289 109.6433 109.5783 110.5268 106.5145 109.8993 110.2057 110.1665 110.1911 110.1531 106.1658 109.6542 109.3806 113.2783 108.3398 109.7584 106.2728 111.9746 108.9404 110.715 109.245 109.2066 106.6041 102.4306 107.8589 109.016 112.9318 112.7063 111.3497 114.5283 126.3148 119.1537 121.3707 117.12 121.2094 119.2897 120.9097 119.7977 119.002 119.6669 121.33 121.1633 119.0948 119.7419 120.1763 119.5811 120.2424 124.8003 112.8294 122.3273 118.5376 120.8223 120.6399 118.5868 119.6461 121.7669 119.2085 120.2982 120.4924 119.1254 120.5114 120.3631 118.9522 118.8348 122.213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 19 19 14 14 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 4 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 2 2 15 15 2 2 14 14 3 3 13 13 13 13 41 41 14 14 42 42 15 15 43 43 3 3 21 21 3 3 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 48 2 2 2 2 2 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 12 12 12 13 13 14 14 19 19 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 11 39 40 14 15 13 16 20 21 7 25 26 7 25 26 8 27 28 8 27 28 11 35 36 11 35 36 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 7 33 34 12 37 38 12 37 38 12 37 38 2 39 40 2 39 40 2 39 40 3 16 3 16 17 41 17 41 18 42 18 42 18 43 18 43 17 44 17 44 16 44 16 44 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 1 23 1 23 1 22 1 22 172.6921 -67.9537 53.0845 -168.9706 11.6963 68.7918 -117.4256 14.2964 -168.0494 -59.9114 -179.2681 62.9177 176.9681 57.6114 -60.2028 59.7345 -63.2113 178.8932 -176.8808 60.1734 -57.7221 -81.8338 159.4922 41.152 154.7771 36.1031 -82.2371 57.5926 -63.4373 -179.9343 175.855 54.8251 -61.6719 -66.8925 172.0776 55.5806 -57.3127 63.772 -179.8015 67.285 -171.6302 -55.2037 -175.3471 -54.2623 62.1642 -55.1379 -176.7634 66.4146 65.7632 -55.8624 -172.6844 -177.1195 61.2549 -55.5671 55.0431 176.6774 -66.5174 -65.895 55.7393 172.5445 177.0195 -61.3462 55.459 -66.2199 172.833 55.9115 53.0956 -67.8515 175.227 168.7374 47.7903 -69.1312 -80.1341 164.129 36.8613 40.6365 -75.1004 157.632 156.8765 41.1396 -86.128 -5.1469 -178.6756 174.2378 0.7091 178.5137 -0.8695 -0.7916 179.8252 -173.8794 5.749 -0.0862 179.5423 0.274 -179.6222 179.6642 -0.232 -0.4453 179.6698 179.9326 0.0478 0.3566 -179.7593 -179.7478 0.1363 177.5468 -2.6006 0.1056 179.9582 -177.8492 2.3015 -0.1288 -179.9781 0.1593 -179.4951 -179.6936 0.652 -0.1131 179.9957 179.7329 -0.1583 179.5395 -0.4106 -0.8069 179.243 -179.5633 0.3869 0.3281 -179.7217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 288 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= 19306 NPrTT= 96716 LenC2= 16723 LenP2D= 51559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.03D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00429 0.00477 0.00534 0.00546 0.00692 0.00755 0.01067 0.01496 0.01884 0.01939 0.01980 0.02006 0.02021 0.02064 0.02086 0.02095 0.02099 0.02103 0.02107 0.02114 0.02119 0.02124 0.02127 0.02128 0.02137 0.02145 0.02157 0.02223 0.02892 0.03663 0.03940 0.04156 0.04360 0.04416 0.04848 0.04879 0.04967 0.05019 0.05414 0.05495 0.05822 0.05916 0.06102 0.06609 0.06909 0.07902 0.07955 0.07964 0.08320 0.08484 0.08971 0.09107 0.09142 0.09244 0.10941 0.11957 0.12205 0.12369 0.12831 0.13426 0.15088 0.15792 0.15908 0.15961 0.15999 0.16000 0.16001 0.16009 0.16031 0.16066 0.18497 0.20003 0.21165 0.21998 0.22012 0.22095 0.22371 0.23100 0.23251 0.23874 0.24503 0.24717 0.24965 0.25006 0.25419 0.26893 0.27462 0.27809 0.28301 0.28450 0.28751 0.29848 0.30042 0.31563 0.31929 0.32006 0.32314 0.32384 0.32446 0.32473 0.32483 0.32750 0.32779 0.32785 0.32852 0.32980 0.33095 0.33134 0.33160 0.33171 0.33264 0.33619 0.34719 0.34750 0.34775 0.34823 0.34994 0.35035 0.35074 0.35288 0.35820 0.36888 0.41185 0.41917 0.42113 0.42311 0.44591 0.45055 0.45374 0.45691 0.45863 0.46009 0.46603 0.46948 0.47899 0.49922 0.53079 RFO step: Lambda=-7.16624121D-08. 1 2 3 0.00176601 0.00000209 0.00000000 0.00000044 0.00000001 0.00000001 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 A83 A84 A85 A86 A87 A88 A89 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 3.45463 2.80352 2.63273 2.68513 2.66875 2.80682 2.80983 2.80697 2.91529 2.08936 2.12282 2.91442 2.12123 2.08903 2.92118 2.09313 2.09249 2.92179 2.09310 2.09230 2.09106 2.09752 2.92192 2.08824 2.11353 2.88744 2.09088 2.09285 2.09500 2.09388 2.69689 2.67787 2.65528 2.67265 2.06649 2.67441 2.06827 2.66745 2.07007 2.06819 2.67197 2.67137 2.67012 2.06766 2.66528 2.06652 2.65983 2.06774 2.66396 2.06689 2.05781 2.08925 1.93925 1.96830 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2.09104 2.09751 2.92185 2.08823 2.11351 2.88740 2.09089 2.09287 2.09498 2.09386 2.69684 2.67785 2.65531 2.67258 2.06647 2.67433 2.06826 2.66743 2.07006 2.06817 2.67195 2.67132 2.67007 2.06764 2.66524 2.06650 2.65982 2.06775 2.66392 2.06688 2.05784 2.08937 1.93917 1.96829 1.96846 1.94191 1.90167 1.93073 1.91688 1.90333 1.86788 1.93648 1.94188 1.88688 1.90194 1.92538 1.87024 1.93239 1.89917 1.90938 1.91219 1.93110 1.87855 1.93296 1.89790 1.91003 1.91138 1.93068 1.87983 1.92222 1.92968 1.90762 1.93032 1.90631 1.86666 1.95851 1.88919 1.94993 1.88820 1.90733 1.86734 1.95833 1.91088 1.92753 1.90830 1.88752 1.86898 1.86247 1.89856 1.91329 1.95104 1.91138 1.92582 2.02735 2.18381 2.07200 2.10465 2.06471 2.10917 2.09773 2.09723 2.08819 2.09650 2.06451 2.12216 2.10620 2.08115 2.09581 2.08464 2.09389 2.10466 2.15599 2.01758 2.10865 2.08506 2.10257 2.09555 2.09035 2.07976 2.11307 2.08137 2.09933 2.10245 2.07744 2.10266 2.10309 2.07991 2.07980 2.12347 3.11926 -1.05632 1.05086 3.10322 -0.03079 1.19357 -2.05074 0.28039 -2.90810 -1.03263 3.13462 1.08585 3.02082 0.90489 -1.14388 1.03551 -1.08514 -3.13425 -3.01803 1.14451 -0.90461 -1.37724 2.82355 0.77193 2.69170 0.60931 -1.44232 0.98305 -1.11946 3.11576 3.09007 0.98756 -1.06040 -1.15135 3.02933 0.98136 -0.99167 1.10939 -3.12466 1.15224 -3.02988 -0.98076 -3.08225 -0.98119 1.06794 -0.93330 -3.07189 1.16104 1.16144 -0.97714 -3.02740 -3.05327 1.09134 -0.95892 0.93946 3.07766 -1.15567 -1.15355 0.98466 3.03451 3.06035 -1.08464 0.96522 -1.08870 3.07238 1.01858 0.99428 -1.12783 3.10156 3.02154 0.89943 -1.15437 -1.22138 2.98809 0.84826 0.90220 -1.17151 2.97185 2.93157 0.85785 -1.28197 -0.08053 -3.11678 3.05399 0.01775 3.12248 -0.01067 -0.01135 3.13868 -3.05032 0.08372 -0.01172 3.12232 -0.00094 -3.13740 3.13225 -0.00421 -0.00086 3.14000 -3.13465 0.00621 0.00719 -3.13367 -3.13958 0.00274 3.09969 -0.03929 0.00736 -3.13163 -3.10257 0.04368 -0.00651 3.13975 -0.00194 -3.13543 3.13706 0.00357 0.00024 -3.13865 3.13707 -0.00181 3.13729 -0.00437 -0.01242 3.12911 -3.13644 0.00522 0.00244 -3.13908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.007694 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.363623e-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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 12 13 14 19 5 6 10 7 25 26 8 27 28 9 29 30 9 31 32 33 34 11 35 36 12 37 38 39 40 14 15 16 17 41 18 42 18 43 44 20 21 22 45 23 46 24 47 24 48 1.8281 1.4836 1.3932 1.4209 1.4122 1.4853 1.4869 1.4854 1.5427 1.1056 1.1233 1.5422 1.1225 1.1055 1.5458 1.1076 1.1073 1.5461 1.1076 1.1072 1.1065 1.11 1.5462 1.1051 1.1184 1.528 1.1064 1.1075 1.1086 1.108 1.4271 1.4171 1.4051 1.4143 1.0935 1.4152 1.0945 1.4116 1.0954 1.0944 1.4139 1.4136 1.413 1.0942 1.4104 1.0936 1.4075 1.0942 1.4097 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 5 5 6 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 9 9 31 7 7 7 8 8 33 4 4 4 11 11 35 10 10 10 12 12 37 2 2 2 11 11 39 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 19 6 10 10 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 11 39 40 39 40 40 14 15 15 13 16 16 17 41 41 18 42 42 18 43 43 17 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23 117.9038 119.7049 111.1111 112.775 112.7884 111.2663 108.9581 110.6191 109.8294 109.0515 107.0221 110.9524 111.26 108.1115 108.9726 110.3167 107.1563 110.7195 108.8154 109.3969 109.5593 110.6457 107.6317 110.7496 108.7418 109.4356 109.5133 110.6216 107.7069 110.1344 110.5628 109.2995 110.6006 109.2223 106.9511 112.2175 108.2495 111.7206 108.1832 109.2797 106.987 112.2032 109.4833 110.4421 109.3331 108.1475 107.0887 106.7126 108.7887 109.6173 111.7816 109.5173 110.339 116.1599 125.1192 118.7195 120.5726 118.3139 120.8478 120.1876 120.1616 119.6491 120.1175 118.2924 121.5886 120.6775 119.2431 120.0787 119.4429 119.9721 120.585 123.5322 115.598 120.8156 119.4662 120.4674 120.0662 119.7689 119.1586 121.0719 119.253 120.2827 120.4626 119.0276 120.4731 120.4992 119.1681 119.165 121.667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 19 19 14 14 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 4 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 2 2 15 15 2 2 14 14 3 3 13 13 13 13 41 41 14 14 42 42 15 15 43 43 3 3 21 21 3 3 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 2 2 2 2 2 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 12 12 12 13 13 14 14 19 19 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 11 39 40 14 15 13 16 20 21 7 25 26 7 25 26 8 27 28 8 27 28 11 35 36 11 35 36 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 7 33 34 12 37 38 12 37 38 12 37 38 2 39 40 2 39 40 2 39 40 3 16 3 16 17 41 17 41 18 42 18 42 18 43 18 43 17 44 17 44 16 44 16 44 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 1 23 1 23 1 22 1 178.7418 -60.5017 60.23 177.8099 -1.7648 68.4918 -117.38 15.942 -166.7228 -59.1555 179.6074 62.2227 173.081 51.8439 -65.5409 59.3262 -62.1767 -179.5818 -172.9175 65.5796 -51.8255 -78.9311 161.7534 44.2051 154.1921 34.8766 -82.6717 56.3155 -64.1502 178.5128 177.0418 56.5761 -60.7609 -65.9735 173.5608 56.2238 -56.8198 63.5607 -179.0324 66.0153 -173.6043 -56.1974 -176.6037 -56.2233 61.1836 -53.472 -176.0054 66.5235 66.5497 -55.9836 -173.4548 -174.9363 62.5304 -54.9408 53.83 176.3411 -66.2122 -66.0897 56.4213 173.8681 175.3471 -62.1418 55.3049 -62.4049 176.0147 58.3357 56.9494 -64.631 177.6899 173.0964 51.516 -66.163 -69.9367 171.2393 48.6404 51.7296 -67.0943 170.3067 168.0065 49.1825 -73.4165 -4.6124 -178.5907 174.9909 1.0125 178.9151 -0.6088 -0.6495 179.8266 -174.7773 4.7876 -0.666 178.8989 -0.0529 -179.7598 179.4734 -0.2335 -0.0528 179.9064 -179.603 0.3561 0.4118 -179.547 -179.8837 0.1574 177.6177 -2.231 0.416 -179.4327 -177.7849 2.4836 -0.3712 179.8973 -0.1062 -179.6445 179.7432 0.2049 0.0164 -179.8321 179.7426 -0.1059 179.7516 -0.2505 -0.7109 179.287 -179.7065 0.2957 0.142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.6724999999998 AuxInfo=1/0/N:9,17,18,7,8,11,15,16,22,23,20,21,5,6,10,12,24,19,13,14,1,4,2,3/E:(4,5)(9,10)(11,12)(13,14)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:48ClOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s2s11;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.417457 0.000000 5.855032 2.720417 0.000000 5.750380 3.888277 5.933355 0.000000 6.657359 5.074957 7.269132 1.500818 0.000000 5.000058 4.675624 6.214753 1.501455 2.473006 0.000000 7.631396 6.132280 8.374579 2.487723 1.537794 2.929158 0.000000 6.212950 5.802892 7.464632 2.488213 2.927450 1.537877 2.511129 0.000000 7.124723 6.691846 8.611470 2.937323 2.531386 2.533373 1.533744 1.533667 0.000000 5.110914 3.039854 4.905418 1.500432 2.472050 2.465739 3.828273 3.824320 4.345113 0.000000 6.354539 2.335697 4.697626 2.484161 3.163547 3.772325 4.464682 4.922543 5.333559 1.538485 0.000000 6.981513 1.470926 4.181880 3.036030 3.998323 4.149604 4.965045 5.091553 5.743183 2.539493 1.525141 0.000000 7.044583 1.363706 2.462548 4.841914 6.123293 5.419793 6.992735 6.378324 7.428036 4.226020 3.631307 2.433335 0.000000 6.716376 2.343119 1.402599 5.772085 7.140277 6.112129 8.071654 7.165660 8.344290 5.006811 4.638345 3.696359 1.421584 0.000000 8.218991 2.466133 3.724786 5.354103 6.551999 5.956380 7.176903 6.631822 7.649057 5.066252 4.371128 2.904085 1.400181 2.433258 0.000000 7.641394 3.639841 2.384302 6.943587 8.343316 7.163256 9.151687 8.075328 9.339050 6.313070 5.959304 4.875538 2.451370 1.391978 2.825189 0.000000 8.984366 3.708308 4.176096 6.598942 7.846860 7.028951 8.375569 7.605362 8.725265 6.357182 5.750304 4.299766 2.416669 2.777960 1.400424 2.424740 0.000000 8.736922 4.165660 3.667581 7.301167 8.652785 7.572466 9.284218 8.273099 9.509963 6.893868 6.423123 5.111756 2.808007 2.406776 2.435923 1.401274 1.396091 0.000000 4.473961 2.964175 1.387455 5.256663 6.607662 5.317128 7.733457 6.647794 7.812214 4.221421 4.439178 4.247184 3.112885 2.389752 4.430939 3.413396 5.043044 4.643869 0.000000 3.992402 3.187510 2.471682 4.563252 6.003325 4.315544 6.947788 5.531485 6.817144 3.859805 4.430310 4.180727 3.288609 2.859640 4.401815 3.757353 5.018915 4.761781 1.401599 0.000000 3.989082 3.893792 2.330142 5.836514 7.034084 5.907534 8.299724 7.354452 8.395878 4.605625 4.899627 5.085316 4.311985 3.617259 5.688033 4.608800 6.353130 5.912870 1.409583 2.462601 0.000000 2.694972 4.228848 3.712253 4.490801 5.822994 3.904956 6.742876 5.149742 6.399317 3.887827 4.869054 4.969265 4.570526 4.250249 5.653182 5.127597 6.329911 6.113210 2.405393 1.396754 2.822890 0.000000 2.697566 4.778103 3.616661 5.774223 6.876180 5.608193 8.122788 7.064135 8.053667 4.625580 5.296040 5.744890 5.346984 4.786590 6.694787 5.773677 7.423243 7.038492 2.408090 2.825004 1.391172 2.449261 0.000000 1.726264 4.895881 4.129549 5.126199 6.276235 4.643134 7.360243 6.004903 7.074026 4.268688 5.264337 5.674227 5.430648 5.016678 6.658845 5.966831 7.392662 7.102887 2.747715 2.409075 2.407616 1.396210 1.401283 0.000000 7.354259 4.926722 7.321205 2.122856 1.111320 3.420789 2.178207 3.920735 3.491094 2.672019 2.799503 3.701658 6.038020 7.157846 6.417198 8.390185 7.769421 8.654752 6.826381 6.413515 7.234226 6.413449 7.229958 6.821304 0.000000 6.274510 5.686991 7.658157 2.184841 1.111523 2.790363 2.181716 3.376208 2.835906 2.768025 3.679387 4.766820 6.821980 7.716137 7.404693 8.970880 8.705613 9.412184 6.859826 6.295380 7.081194 5.906518 6.735035 6.136972 1.786785 0.000000 4.316981 5.304687 6.584765 2.185986 2.793659 1.111345 3.383270 2.182454 2.842469 2.760530 4.248696 4.901758 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4.806741 7.669216 6.009302 7.273594 4.771098 5.737300 5.967074 5.518890 5.113851 6.756960 6.080351 7.510860 7.226811 2.796313 2.433372 2.430233 1.407521 1.409707 0.000000 7.987474 4.875121 7.435062 2.120289 1.105644 3.403378 2.181647 3.931010 3.500058 2.655876 2.817340 3.656262 5.970808 7.179840 6.235316 8.381282 7.593731 8.569493 7.065324 6.721710 7.517726 6.846702 7.631663 7.298627 0.000000 6.995117 5.651748 7.849189 2.154809 1.123350 2.740323 2.184768 3.352285 2.828623 2.796469 3.738048 4.767287 6.806629 7.817204 7.285866 9.066128 8.616544 9.429800 7.165187 6.664085 7.430031 6.413084 7.208415 6.696116 1.792078 0.000000 4.811759 5.229942 6.742981 2.163630 2.749676 1.122507 3.358050 2.182708 2.827795 2.807558 4.303564 4.963148 6.181516 6.848213 6.855151 8.007166 8.013670 8.539273 5.751028 4.919717 6.046646 4.315085 5.569274 4.690968 3.749996 2.559703 0.000000 4.601135 3.993164 5.325018 2.110660 3.395771 1.105467 3.932865 2.187348 3.503959 2.643672 3.900521 4.035153 4.690540 5.275434 5.346840 6.335118 6.393244 6.838473 4.420299 3.415788 5.048666 3.100213 4.843879 3.929779 4.216435 3.734774 1.792807 0.000000 8.626188 5.665729 8.143284 2.774297 2.170023 3.357594 1.107634 2.826247 2.182397 4.107046 4.466387 4.550279 6.336101 7.571218 6.199492 8.516632 7.327981 8.415564 7.779547 7.057326 8.548760 7.177156 8.649990 7.992174 2.480986 3.094630 4.053640 4.175134 0.000000 8.961887 6.867467 9.326249 3.449008 2.177314 3.927284 1.107300 3.502990 2.196070 4.641805 5.187017 5.722775 7.748827 8.946110 7.784631 10.009004 8.990677 10.035717 8.815050 8.135145 9.364575 8.027591 9.273621 8.616877 2.516935 2.484059 4.162187 4.972836 1.787727 0.000000 6.889967 5.205584 7.017256 2.763227 3.344917 2.168652 2.821690 1.107618 2.182075 4.097142 4.948912 4.741793 5.608553 6.501627 5.644386 7.310020 6.558337 7.341145 6.424930 5.347182 7.309923 5.285836 7.267609 6.320857 4.164794 4.041546 3.092165 2.484582 2.662065 3.845627 0.000000 6.033560 6.255344 7.696816 3.447130 3.926456 2.177333 3.502900 1.107197 2.195970 4.642094 5.872906 5.982847 6.779656 7.454106 7.067498 8.311612 7.964991 8.551761 6.812270 5.622573 7.468082 5.100123 7.086158 5.940039 4.973374 4.161051 2.482370 2.527075 3.847509 4.357084 1.788487 0.000000 8.325591 7.273188 9.323851 3.943878 3.505677 3.506291 2.194442 2.195208 1.106539 5.404041 6.304956 6.486514 7.875424 8.879354 7.857817 9.757307 8.839083 9.744878 8.659963 7.637127 9.358675 7.352200 9.130286 8.155410 4.347337 3.845201 3.842924 4.352988 2.503447 2.561605 2.506343 2.559531 0.000000 7.250118 7.059884 9.008152 3.381719 2.831818 2.828553 2.180767 2.180048 1.109959 4.629523 5.785626 6.349453 7.908352 8.827985 8.191912 9.879119 9.316913 10.108395 8.177423 7.254302 8.627783 6.761158 8.220483 7.291739 3.839261 2.661620 2.657056 3.840671 3.094126 2.495654 3.093503 2.496583 1.781185 0.000000 4.826337 2.640476 4.242460 2.110817 3.390831 2.532873 4.603715 3.988441 4.855925 1.105051 2.162939 2.752598 3.825133 4.464981 4.821981 5.797796 6.078332 6.499235 3.513711 3.255544 3.873299 3.373952 3.976038 3.726572 3.716697 3.668730 2.865557 2.232494 4.829737 5.508064 4.208199 4.614201 5.863369 5.112537 0.000000 5.623571 3.945174 5.793937 2.164922 2.652750 2.953317 4.148011 4.351492 4.673450 1.118430 2.187155 3.506519 5.278045 6.062640 6.150295 7.430220 7.505751 8.071539 5.117820 4.992926 5.170376 4.902237 5.085440 4.941082 2.813815 2.519956 2.858258 3.278605 4.650344 4.773154 4.835207 5.079985 5.762846 4.679340 1.787229 0.000000 6.916207 2.580288 4.645463 3.460604 4.112213 4.618762 5.498896 5.896085 6.352982 2.180874 1.106445 2.162938 3.924867 4.791906 4.798403 6.144056 6.154633 6.732688 4.573860 4.975688 4.779478 5.515443 5.340218 5.668172 3.702436 4.469739 4.967481 4.602792 5.549902 6.148408 5.955543 6.754843 7.331154 6.673450 2.521877 2.459897 0.000000 7.830844 3.367460 5.946847 2.773632 2.905908 4.225564 4.147956 5.185950 5.290845 2.193963 1.107490 2.148337 4.571905 5.755154 5.012393 7.010376 6.421448 7.302103 5.861078 5.922625 6.278999 6.384767 6.717972 6.753368 2.185323 3.481686 4.691275 4.567585 4.117245 4.663378 5.201850 6.199128 6.180051 5.706666 3.089497 2.570314 1.780706 0.000000 8.416174 2.118832 4.690035 4.004499 4.684838 5.216263 5.549272 6.012957 6.516883 3.520101 2.195651 1.108625 2.749181 4.068294 2.869340 5.096973 4.209127 5.160631 5.134401 5.348109 5.930679 6.295592 6.797885 6.941554 4.169158 5.528575 6.010188 5.126669 5.085501 6.269986 5.604864 6.966912 7.237376 7.209679 3.807080 4.361020 2.574722 2.443151 0.000000 7.476411 2.128960 4.777329 2.622298 3.532594 3.646869 4.176722 4.269493 4.910028 2.706809 2.166493 1.108034 2.759887 4.102543 2.852961 5.138291 4.211925 5.189353 4.832150 4.556701 5.777149 5.306225 6.386161 6.161213 3.392692 4.493018 4.592004 3.579474 3.693909 5.075351 3.796070 5.206501 5.594753 5.683445 2.955818 3.769196 3.075405 2.569503 1.819534 0.000000 8.871584 2.774790 4.648072 4.893230 5.798247 5.673278 6.184561 6.055201 6.827992 4.899285 4.104727 2.586810 2.181989 3.444067 1.093538 3.922336 2.173991 3.441282 5.266727 5.160031 6.467463 6.296442 7.406174 7.312774 5.583760 6.804465 6.696932 5.343887 5.445048 7.052644 5.283818 6.855615 7.297072 7.732941 4.865524 5.963633 4.662164 4.498364 2.388976 2.330848 0.000000 7.876641 4.545212 2.615240 7.797600 9.192019 7.918967 9.887996 8.667696 9.993163 7.256536 6.949734 5.873766 3.441454 2.151753 3.922917 1.094481 3.444931 2.196248 3.628507 4.075343 4.688485 5.382261 5.859463 6.131172 9.294290 9.869179 8.645072 6.978052 9.480552 10.933951 8.123841 8.979862 10.597938 10.650679 6.451927 8.114330 6.884837 7.901455 6.080356 6.134238 5.016427 0.000000 10.149360 4.657697 5.326945 7.124523 8.127917 7.615973 8.335301 7.810836 8.753357 7.170908 6.492273 4.967415 3.441174 3.909597 2.171157 3.436516 1.095435 2.177707 6.212585 6.105158 7.544324 7.375556 8.604536 8.511631 8.014241 9.139688 8.669486 7.083231 7.514827 9.236078 6.892625 8.408841 9.056817 9.717426 6.913239 8.256007 6.921685 6.971297 4.733448 4.724697 2.490409 4.358500 0.000000 9.757410 5.330957 4.602368 8.343958 9.591227 8.585903 9.985633 8.981855 10.184936 8.135684 7.632472 6.233454 3.941474 3.434216 3.448972 2.179051 2.182288 1.094438 5.619347 5.704468 6.879669 7.029757 8.012184 8.057955 9.607634 10.471480 9.520049 7.787692 9.326806 10.987748 8.179529 9.379593 10.584584 11.036925 7.562068 9.155032 7.818801 8.372523 6.186414 6.219848 4.346099 2.535354 2.517451 0.000000 4.976215 3.183521 2.759121 4.749580 6.228231 4.431448 6.841760 5.190305 6.627419 4.526789 4.959452 4.281300 2.931226 2.624944 3.797584 3.334323 4.310355 4.125779 2.182958 1.094158 3.450336 2.177788 3.932400 3.427441 6.673511 6.774424 5.093689 3.386443 6.674717 7.934152 4.859708 5.367527 7.284982 7.159583 3.596390 5.379161 5.258912 5.964000 5.114193 4.170390 4.479865 3.746674 5.234210 4.960227 0.000000 4.985709 4.310207 2.576829 6.636732 7.897374 6.772785 9.136381 8.145935 9.277447 5.442466 5.518386 5.574345 4.708667 3.975470 6.105602 4.939478 6.770595 6.286916 2.168087 3.440765 1.093554 3.926566 2.185671 3.431493 8.026160 8.056222 6.912831 5.988325 9.248167 10.042414 8.211879 8.455783 10.232870 9.475782 4.543694 5.661697 4.910967 6.562744 6.125593 6.283952 6.831700 4.833791 7.861946 7.105175 4.341824 0.000000 2.927068 4.931895 4.661949 4.796822 6.144200 3.830499 6.710082 4.597043 6.055104 4.743989 5.821585 5.729523 5.196573 5.002764 6.108292 5.780241 6.753766 6.618367 3.436818 2.180143 3.927371 1.094203 3.448877 2.177153 6.899726 6.333005 4.006521 2.800110 6.902630 7.741256 4.743628 4.346239 6.748157 6.246941 3.788865 5.231960 6.144580 6.762201 6.768295 5.529603 6.576879 6.001049 7.607765 7.390662 2.512915 5.020739 0.000000 2.929615 5.735852 4.569445 6.675263 7.834812 6.398314 9.042032 7.784344 8.879951 5.629254 6.312301 6.761146 6.383741 5.839621 7.770404 6.847251 8.551010 8.157320 3.438084 3.931977 2.179487 3.448388 1.093749 2.179136 8.219922 7.689896 6.155308 5.680791 9.419699 9.893917 8.148840 7.848778 9.860580 8.806705 4.702646 5.524057 5.857216 7.303003 7.573094 7.267672 8.371205 6.747257 9.621279 8.986844 5.026120 2.529486 4.348050 0.000000 0.2042109 0.1710657 0.1095435 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= 284 284 284 284 284 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 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= 19306 NPrTT= 96716 LenC2= 16657 LenP2D= 51111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.46D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 284 284 284 284 284 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1439.93957106877 -1440.05287094226 -0.113299873489 -1440.31418217644 -0.261311234177 -1440.31481593822 -0.000633761782 -1440.34846130313 -0.033645364917 -1440.35032037326 -0.001859070124 -1440.35046385848 -0.000143485225 -1440.35048411884 -0.000020260356 -1440.35065827641 -0.000174157574 -1440.35066620074 -0.000007924330 -1440.35066306579 0.000003134949 -1440.35066775330 -0.000004687501 -1440.35066783957 -0.000000086275 -1440.35066784095 -0.000000001383 -1440.35066784111 -0.000000000156 -1440.35066784113 -0.000000000022 -1440.35066784118 -0.000000000046 -1440.35066784 17 1.434926389209e+03 -7.796526045801e+03 2.710683027462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. -1.68158587e-01 9.41755604e-01 -6.27846442e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043483472 -0.018159873 0.007766049 -0.006699687 0.000241043 0.007055776 0.007386991 0.004738115 -0.000682200 -0.008674174 -0.010509987 0.012184418 0.011444351 0.004247566 -0.006815423 0.009130320 0.004074976 -0.007263308 -0.000712380 0.006608745 0.000518621 0.000596156 -0.005461399 -0.003487723 -0.003940761 0.001421860 -0.004635208 0.006675315 -0.000943712 -0.007990350 -0.003842232 0.007837075 0.004756921 0.000635644 -0.003937485 0.009665719 0.006006189 -0.012223755 0.002154576 0.008991296 0.000137614 -0.002183207 -0.002181019 0.004609810 -0.002613486 0.002627144 -0.002461314 -0.000242174 0.004037222 0.005752328 -0.009635879 0.008756876 -0.005779668 -0.006664762 0.001202944 -0.002241428 0.013865709 0.005611719 0.002128716 -0.003791774 0.001188265 0.000577315 -0.002788415 -0.003202150 -0.001251783 -0.004437064 -0.002551703 -0.002388679 0.007273994 0.021347981 0.008527834 -0.003628670 -0.002211563 -0.002372259 -0.000746448 -0.002665206 -0.004416742 0.002774880 -0.003400744 0.000000866 0.004043365 -0.002213132 0.002641005 0.001721191 0.000807424 -0.001421379 0.000804299 -0.001602388 0.001113844 0.001384549 0.000559152 0.000768616 0.001626182 -0.001124853 -0.002013376 0.000059571 -0.000399423 0.000417232 -0.001113405 -0.000499511 -0.000992604 0.002400883 -0.003094701 0.006893192 -0.000846872 -0.004367514 0.000930125 0.001101284 0.001399642 0.001825435 -0.003820832 -0.001445927 -0.000706407 -0.000119209 0.000076184 0.005670164 -0.001282468 -0.003369883 0.003621630 -0.000109145 -0.002331175 0.004722474 -0.000840808 0.000279799 -0.002141406 0.002106248 0.001366821 0.001684929 -0.002778399 0.003446112 -0.001646135 -0.002954619 0.001531111 0.000468351 -0.003463847 0.002523097 0.000743403 0.001290333 -0.002136367 -0.000528075 -0.001523851 -0.001477790 -0.000806796 0.001904977 0.043483472 0.006168044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1440.36464826344 -1440.36466525552 -0.000016992078 -1440.36466503924 0.000000216278 -1440.36466536127 -0.000000322027 -1440.36466537899 -0.000000017715 -1440.36466538383 -0.000000004849 -1440.36466538447 -0.000000000637 -1440.36466538450 -0.000000000034 -1440.36466538 8 1.434060254337e+03 -7.725743630153e+03 2.675813615966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.697721 -18.802146 -18.794002 -13.983421 -9.973412 -9.972342 -9.966810 -9.961582 -9.950340 -9.922049 -9.921189 -9.916221 -9.914407 -9.913849 -9.913278 -9.913043 -9.912819 -9.912579 -9.910905 -9.908640 -9.899381 -9.889474 -9.889166 -9.887378 -9.176731 -7.002460 -6.988717 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1.117993 1.129070 1.136830 1.149837 1.154393 1.158913 1.165800 1.175899 1.178963 1.204431 1.217921 1.225101 1.241746 1.252196 1.286167 1.301209 1.310887 1.345549 1.379008 1.400045 1.407391 1.464840 1.468137 1.486284 1.578390 1.806377 1.834398 5.880541 5.911287 5.915314 8.810857 22.255274 22.302022 22.479633 22.499600 22.518360 22.529737 22.566988 22.578087 22.590391 22.595740 22.614711 22.630151 22.642701 22.658006 22.674001 22.676196 22.678533 22.687176 22.763202 22.768862 31.555462 41.571429 41.584960 217.712270 137.016913 29.115565 29.115739 22.049265 15.957195 15.955507 15.955522 15.956705 15.958634 15.955065 15.955251 15.954573 15.954516 15.958287 15.955704 15.954459 15.954938 15.958151 15.958230 15.956097 15.956442 15.958015 15.958364 15.957713 21.398101 20.479153 20.497581 20.497447 2.488370 2.595678 1.687896 1.861579 1.646937 2.287539 1.412806 1.557279 1.716614 1.718442 1.460961 1.712825 1.994984 1.585567 1.600169 1.535955 1.645289 1.422240 1.499864 1.572265 1.451334 1.395446 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34.858889 57.406739 57.406951 57.408880 57.406454 57.407340 57.407976 57.408249 57.406971 57.407495 57.404082 57.394257 57.401073 57.394537 57.394662 57.377311 57.375094 57.387975 57.396623 57.383315 57.382070 80.072897 105.840937 105.839642 561.917789 1.434060254337D+03 PT7401.900S 2017-11-17T02:45:00.000+01:00 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.025565 -0.251955 -0.282274 -0.100002 -0.353170 -0.359904 -0.399839 -0.400789 -0.399987 -0.356203 -0.442061 -0.299273 0.272493 0.138174 -0.354525 -0.348101 -0.234633 -0.231197 0.390800 -0.339082 -0.387085 -0.177989 -0.179108 -0.192247 0.201701 0.182184 0.184262 0.209486 0.201383 0.194092 0.201088 0.193538 0.213678 0.194508 0.243307 0.199200 0.224297 0.196479 0.210530 0.245181 0.257895 0.261805 0.227375 0.232998 0.269916 0.265448 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 0.74383 1.22403 0.97451 1.01050 1.08622 0.92880 1.78626 1.79866 1.80270 0.22872 0.22816 0.22739 0.71200 0.86558 0.92183 0.65984 0.90790 0.96477 1.13232 0.85934 0.94284 0.91405 1.13503 1.09836 1.19832 0.31739 0.27583 0.39264 1.13226 0.85942 0.93862 0.91398 1.09337 1.22097 1.13536 0.29436 0.39209 0.31867 1.15940 0.83088 0.82836 0.76655 1.05500 0.91332 1.04046 0.23029 0.05190 0.21943 1.17434 0.81420 0.73141 0.62722 0.87515 0.85133 0.89952 0.14473 0.11408 0.12279 1.17435 0.81418 0.73147 0.63192 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0.11473 1.17448 0.81404 0.77928 0.29494 0.76418 0.80493 0.95573 0.01409 0.14459 -0.13235 1.17433 0.81413 0.75154 0.51438 0.88480 0.81746 0.93046 0.06780 0.21478 0.16055 1.17434 0.81411 0.75053 0.54958 0.90129 0.80969 0.91654 0.11738 0.20344 0.13613 1.17438 0.81409 0.75301 0.52532 0.89978 0.79907 0.91590 0.10982 0.18552 0.02196 1.17439 0.81412 0.75441 0.51618 0.88151 0.80076 0.93228 0.00574 0.19690 0.10528 1.17448 0.81402 0.74707 0.65341 0.76848 0.82719 0.94282 0.00962 0.19792 -0.00612 0.51939 0.27825 0.51001 0.31738 0.51027 0.31733 0.51854 0.25633 0.51239 0.28841 0.51385 0.29417 0.51234 0.28776 0.51376 0.29354 0.51563 0.27082 0.51294 0.29598 0.51291 0.24801 0.51296 0.29404 0.50944 0.26702 0.51237 0.29230 0.51518 0.27458 0.50869 0.25490 0.51578 0.22874 0.51137 0.23148 0.51566 0.25825 0.51518 0.25377 0.51122 0.22543 0.51072 0.22894 0.51142 0.23554 0.51161 0.23340 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 Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.071689 -0.266123 -0.299104 -0.095579 -0.354781 -0.366576 -0.393103 -0.391699 -0.398577 -0.341406 -0.443522 -0.286231 0.277653 0.142800 -0.339276 -0.335883 -0.238496 -0.231944 0.386088 -0.330224 -0.373019 -0.198851 -0.181562 -0.128907 0.202363 0.172614 0.172405 0.225134 0.199197 0.191981 0.199903 0.192692 0.213558 0.191076 0.239080 0.193002 0.223543 0.195324 0.210243 0.236407 0.255473 0.257155 0.226096 0.231045 0.263352 0.260340 0.253044 0.254984 0.00000 -8.68170545e-04 1.18804545e+00 -6.52614441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0022 3.0197 -1.6588 3.4453 -149.2811 -149.3605 -143.4914 -6.4872 -3.0397 2.0961 -1.9034 -1.9829 3.8863 -6.4872 -3.0397 2.0961 74.0752 137.1296 -69.5620 45.4115 31.1952 -76.3534 40.5157 19.2896 -43.0638 -15.4624 -6589.1279 -4849.5367 -2210.4207 261.4536 4.7055 334.5213 978.3402 129.8944 800.6760 -1894.3494 -1450.1086 -1145.2709 339.4591 74.2680 133.0713 0 -1440.3646654 7.918E-9 2.074E-5 -1.4151388,-1.4742012,2.88934,-4.8230453,-2.2599159,1.5584271 C01 [X(C20H24Cl1N1O2)] -0.0008682 1.1880454 -0.6526144 @ 0.000049689 0.000014188 -0.000014254 0.000000690 0.000004745 0.000042436 0.000023977 -0.000082408 -0.000060195 0.000030411 0.000001812 -0.000019491 -0.000007353 -0.000013068 0.000010165 -0.000007441 0.000011410 0.000016549 -0.000002602 0.000012265 0.000006222 0.000002670 0.000001822 -0.000003911 -0.000014738 -0.000006424 0.000014703 0.000002490 0.000006337 0.000023355 -0.000008846 -0.000041457 -0.000017259 -0.000017338 0.000030276 -0.000031429 0.000043345 -0.000003797 -0.000075257 -0.000082893 0.000068045 0.000044913 0.000002860 -0.000019561 0.000007381 0.000042375 0.000014516 -0.000033160 -0.000017148 0.000010116 0.000022108 -0.000013575 0.000004992 0.000018496 -0.000007164 0.000039987 0.000013600 0.000001853 -0.000019831 -0.000006859 0.000020283 0.000014951 -0.000030224 -0.000009671 -0.000008483 -0.000004171 -0.000032418 -0.000030210 -0.000014680 0.000037907 0.000010320 -0.000003613 -0.000008079 -0.000002544 0.000009180 -0.000005149 0.000005332 0.000009955 -0.000000067 -0.000012123 -0.000000535 -0.000001977 -0.000003956 -0.000001729 -0.000003228 0.000001770 0.000012125 -0.000003761 -0.000010506 0.000007674 -0.000004406 0.000002929 0.000004260 -0.000003725 0.000009278 -0.000000692 0.000002983 0.000003167 0.000013354 0.000004405 0.000002116 0.000003271 0.000006664 -0.000001614 -0.000008942 0.000005125 -0.000005772 0.000010730 -0.000009295 -0.000005968 0.000018921 0.000000322 0.000000941 0.000019488 -0.000000646 -0.000020356 0.000008912 -0.000005578 0.000000599 0.000010908 0.000009140 0.000000027 0.000003578 -0.000006550 0.000011672 -0.000005536 -0.000009075 0.000009916 0.000006081 -0.000010842 0.000013562 0.000000240 -0.000001285 0.000000889 0.000004911 -0.000008480 -0.000012259 -0.000010672 0.000008109 -0.000000243 -0.000001829 0.000008030 -0.000007402 -0.000019080 321.6724999999998 AuxInfo=1/0/N:9,17,18,7,8,11,15,16,22,23,20,21,5,6,10,12,24,19,13,14,1,4,2,3/E:(4,5)(9,10)(11,12)(13,14)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:48ClOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s2s11;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000213439 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6724999999998 0 1 AuxInfo=1/0/N:9,17,18,7,8,11,15,16,22,23,20,21,5,6,10,12,24,19,13,14,1,4,2,3/E:(4,5)(9,10)(11,12)(13,14)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:48ClOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s2s11;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22651.inp" -scrdir="/scratch/" chk=000213439-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213439 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000179 0.000061 0.074026 0.024650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.061854e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2175.5050748278 296 684 296 92 92 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 0 321.6724999999998 AuxInfo=1/0/N:9,17,18,7,8,11,15,16,22,23,20,21,5,6,10,12,24,19,13,14,1,4,2,3/E:(4,5)(9,10)(11,12)(13,14)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:48ClOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s2s11;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.607622 0.000000 6.033381 2.766000 0.000000 6.166078 3.754684 5.964729 0.000000 7.251791 4.965473 7.345349 1.485307 0.000000 5.276121 4.493883 6.197593 1.486900 2.451105 0.000000 8.111996 5.938038 8.326472 2.499651 1.542703 2.933341 0.000000 6.341567 5.529454 7.291959 2.495883 2.929227 1.542245 2.534871 0.000000 7.478114 6.464006 8.521579 2.948660 2.541047 2.541396 1.545823 1.546145 0.000000 5.707765 3.019716 5.102172 1.485385 2.473994 2.475513 3.836080 3.833526 4.370848 0.000000 6.929968 2.416482 4.895410 2.516750 3.188718 3.802933 4.481997 4.948026 5.366972 1.546214 0.000000 7.382900 1.483558 4.247053 3.049705 3.955599 4.173268 4.893732 5.070640 5.700177 2.551677 1.527969 0.000000 7.228415 1.393183 2.473566 4.774140 6.021798 5.331428 6.773857 6.139156 7.197483 4.292814 3.727002 2.465045 0.000000 6.911770 2.393915 1.420912 5.781382 7.135263 6.101671 7.932279 6.976901 8.186801 5.176075 4.800070 3.754513 1.427133 0.000000 8.407826 2.494093 3.752798 5.256903 6.353181 5.871883 6.846120 6.378120 7.338572 5.090762 4.403635 2.906904 1.417065 2.447109 0.000000 7.850483 3.696319 2.426367 6.973502 8.323928 7.204310 8.979148 7.907743 9.168711 6.505551 6.111151 4.926539 2.463231 1.405113 2.828866 0.000000 9.191202 3.763237 4.231793 6.547955 7.668502 7.011055 8.039524 7.384511 8.421641 6.441149 5.810264 4.320225 2.454352 2.814178 1.414303 2.441172 0.000000 8.951902 4.236949 3.727320 7.312628 8.565611 7.614826 9.033533 8.097419 9.281144 7.056769 6.543584 5.160931 2.847054 2.443943 2.455576 1.415235 1.411555 0.000000 4.624412 3.033890 1.412240 5.377656 6.801913 5.356721 7.803062 6.531043 7.814817 4.535219 4.755673 4.418361 3.164244 2.449930 4.498969 3.492686 5.136888 4.740654 0.000000 4.115519 3.280876 2.489935 4.795823 6.272719 4.464873 7.074766 5.470292 6.868045 4.310965 4.854626 4.466582 3.357980 2.917194 4.484042 3.822333 5.113017 4.848277 1.413944 0.000000 4.112965 3.954353 2.391204 5.934038 7.262844 5.899308 8.418066 7.228746 8.429328 4.878865 5.193388 5.222287 4.366844 3.694381 5.759961 4.715117 6.459000 6.031105 1.413630 2.458751 0.000000 2.798434 4.327869 3.760337 4.819784 6.223603 4.137899 7.001081 5.160789 6.561779 4.438227 5.364162 5.299437 4.649657 4.324922 5.741424 5.210065 6.429107 6.209665 2.441566 1.412967 2.833226 0.000000 2.800186 4.859060 3.695634 5.955874 7.222835 5.658919 8.358592 7.000286 8.184453 4.994015 5.673970 5.951211 5.423578 4.882853 6.784964 5.895828 7.543571 7.170842 2.442832 2.838258 1.410403 2.460024 0.000000 1.828112 4.995391 4.205645 5.418442 6.711245 4.806741 7.669216 6.009302 7.273594 4.771097 5.737300 5.967073 5.518889 5.113851 6.756959 6.080350 7.510860 7.226811 2.796312 2.433371 2.430233 1.407521 1.409707 0.000000 7.987474 4.875120 7.435062 2.120289 1.105644 3.403378 2.181647 3.931010 3.500059 2.655876 2.817340 3.656261 5.970808 7.179839 6.235316 8.381281 7.593730 8.569492 7.065324 6.721709 7.517724 6.846702 7.631663 7.298627 0.000000 6.995117 5.651749 7.849190 2.154809 1.123349 2.740323 2.184767 3.352285 2.828623 2.796470 3.738049 4.767287 6.806629 7.817204 7.285866 9.066128 8.616544 9.429801 7.165187 6.664086 7.430031 6.413084 7.208416 6.696116 1.792079 0.000000 4.811759 5.229943 6.742982 2.163630 2.749676 1.122507 3.358050 2.182707 2.827794 2.807559 4.303564 4.963148 6.181516 6.848213 6.855151 8.007166 8.013670 8.539274 5.751028 4.919716 6.046646 4.315085 5.569275 4.690968 3.749996 2.559703 0.000000 4.601135 3.993164 5.325018 2.110659 3.395771 1.105467 3.932864 2.187348 3.503959 2.643672 3.900521 4.035152 4.690539 5.275434 5.346840 6.335118 6.393244 6.838473 4.420299 3.415788 5.048666 3.100213 4.843880 3.929780 4.216434 3.734774 1.792807 0.000000 8.626188 5.665729 8.143285 2.774298 2.170024 3.357594 1.107634 2.826247 2.182397 4.107047 4.466387 4.550280 6.336101 7.571218 6.199492 8.516632 7.327981 8.415565 7.779547 7.057326 8.548760 7.177156 8.649991 7.992174 2.480986 3.094630 4.053640 4.175134 0.000000 8.961887 6.867467 9.326249 3.449008 2.177314 3.927284 1.107300 3.502990 2.196070 4.641806 5.187017 5.722775 7.748827 8.946110 7.784631 10.009004 8.990677 10.035717 8.815050 8.135145 9.364575 8.027592 9.273622 8.616877 2.516935 2.484059 4.162187 4.972836 1.787726 0.000000 6.889967 5.205585 7.017256 2.763228 3.344917 2.168652 2.821690 1.107618 2.182075 4.097142 4.948913 4.741793 5.608553 6.501628 5.644387 7.310020 6.558338 7.341146 6.424930 5.347182 7.309923 5.285836 7.267610 6.320856 4.164794 4.041546 3.092164 2.484582 2.662065 3.845627 0.000000 6.033560 6.255344 7.696816 3.447130 3.926456 2.177333 3.502901 1.107197 2.195971 4.642095 5.872906 5.982847 6.779655 7.454106 7.067498 8.311611 7.964991 8.551761 6.812270 5.622572 7.468081 5.100124 7.086158 5.940039 4.973374 4.161051 2.482370 2.527075 3.847509 4.357084 1.788486 0.000000 8.325591 7.273188 9.323851 3.943878 3.505677 3.506291 2.194443 2.195208 1.106539 5.404042 6.304956 6.486514 7.875423 8.879354 7.857817 9.757307 8.839083 9.744878 8.659963 7.637127 9.358674 7.352200 9.130287 8.155410 4.347337 3.845200 3.842924 4.352988 2.503446 2.561604 2.506343 2.559531 0.000000 7.250118 7.059884 9.008152 3.381719 2.831818 2.828553 2.180767 2.180047 1.109958 4.629523 5.785626 6.349453 7.908351 8.827985 8.191911 9.879119 9.316913 10.108395 8.177422 7.254302 8.627782 6.761158 8.220483 7.291739 3.839261 2.661620 2.657055 3.840670 3.094125 2.495654 3.093503 2.496583 1.781185 0.000000 4.826337 2.640476 4.242460 2.110816 3.390831 2.532873 4.603714 3.988441 4.855925 1.105051 2.162939 2.752597 3.825133 4.464980 4.821981 5.797796 6.078332 6.499235 3.513711 3.255544 3.873299 3.373953 3.976038 3.726572 3.716696 3.668730 2.865557 2.232493 4.829737 5.508064 4.208198 4.614201 5.863368 5.112536 0.000000 5.623571 3.945174 5.793937 2.164922 2.652750 2.953318 4.148011 4.351492 4.673451 1.118431 2.187155 3.506519 5.278044 6.062640 6.150294 7.430219 7.505751 8.071539 5.117820 4.992926 5.170374 4.902237 5.085440 4.941081 2.813815 2.519957 2.858259 3.278605 4.650345 4.773155 4.835207 5.079985 5.762846 4.679340 1.787229 0.000000 6.916207 2.580287 4.645463 3.460604 4.112213 4.618762 5.498896 5.896085 6.352982 2.180874 1.106445 2.162937 3.924866 4.791905 4.798402 6.144055 6.154632 6.732688 4.573860 4.975688 4.779477 5.515443 5.340218 5.668172 3.702436 4.469740 4.967481 4.602792 5.549903 6.148409 5.955543 6.754843 7.331154 6.673450 2.521877 2.459898 0.000000 7.830844 3.367460 5.946847 2.773633 2.905908 4.225565 4.147956 5.185951 5.290846 2.193963 1.107490 2.148336 4.571905 5.755153 5.012392 7.010376 6.421448 7.302103 5.861078 5.922625 6.278998 6.384768 6.717972 6.753368 2.185323 3.481687 4.691276 4.567585 4.117246 4.663379 5.201851 6.199128 6.180051 5.706666 3.089497 2.570314 1.780706 0.000000 8.416174 2.118832 4.690035 4.004499 4.684839 5.216264 5.549271 6.012958 6.516884 3.520101 2.195651 1.108626 2.749182 4.068294 2.869340 5.096973 4.209127 5.160632 5.134401 5.348109 5.930679 6.295593 6.797886 6.941554 4.169158 5.528575 6.010189 5.126669 5.085501 6.269986 5.604864 6.966913 7.237377 7.209679 3.807080 4.361020 2.574721 2.443150 0.000000 7.476412 2.128960 4.777329 2.622298 3.532595 3.646870 4.176722 4.269494 4.910028 2.706809 2.166493 1.108034 2.759887 4.102543 2.852961 5.138291 4.211925 5.189353 4.832151 4.556701 5.777149 5.306226 6.386162 6.161213 3.392691 4.493018 4.592005 3.579474 3.693909 5.075351 3.796071 5.206501 5.594754 5.683445 2.955819 3.769197 3.075405 2.569503 1.819534 0.000000 8.871584 2.774790 4.648072 4.893230 5.798247 5.673278 6.184560 6.055201 6.827992 4.899285 4.104726 2.586811 2.181990 3.444067 1.093539 3.922336 2.173992 3.441282 5.266727 5.160032 6.467463 6.296443 7.406174 7.312773 5.583759 6.804465 6.696932 5.343887 5.445048 7.052643 5.283818 6.855615 7.297072 7.732941 4.865523 5.963632 4.662163 4.498363 2.388976 2.330848 0.000000 7.876641 4.545212 2.615241 7.797600 9.192019 7.918968 9.887996 8.667697 9.993163 7.256536 6.949734 5.873767 3.441454 2.151754 3.922917 1.094481 3.444932 2.196248 3.628508 4.075344 4.688486 5.382261 5.859463 6.131172 9.294290 9.869179 8.645073 6.978053 9.480552 10.933951 8.123841 8.979862 10.597938 10.650679 6.451927 8.114330 6.884836 7.901455 6.080356 6.134239 5.016428 0.000000 10.149360 4.657696 5.326945 7.124523 8.127917 7.615973 8.335300 7.810836 8.753357 7.170907 6.492273 4.967414 3.441174 3.909597 2.171157 3.436516 1.095435 2.177707 6.212585 6.105158 7.544324 7.375556 8.604536 8.511631 8.014240 9.139687 8.669485 7.083230 7.514827 9.236078 6.892625 8.408840 9.056817 9.717425 6.913238 8.256007 6.921684 6.971296 4.733448 4.724696 2.490409 4.358501 0.000000 9.757410 5.330956 4.602367 8.343958 9.591227 8.585904 9.985633 8.981855 10.184936 8.135683 7.632472 6.233454 3.941474 3.434216 3.448972 2.179051 2.182288 1.094438 5.619347 5.704468 6.879669 7.029757 8.012184 8.057955 9.607633 10.471480 9.520049 7.787692 9.326806 10.987748 8.179530 9.379593 10.584584 11.036924 7.562068 9.155032 7.818801 8.372522 6.186414 6.219847 4.346100 2.535354 2.517451 0.000000 4.976216 3.183521 2.759121 4.749579 6.228231 4.431448 6.841760 5.190305 6.627419 4.526788 4.959451 4.281300 2.931225 2.624944 3.797583 3.334322 4.310355 4.125779 2.182957 1.094158 3.450336 2.177789 3.932401 3.427441 6.673510 6.774424 5.093689 3.386443 6.674717 7.934152 4.859708 5.367526 7.284982 7.159583 3.596389 5.379161 5.258912 5.964000 5.114193 4.170390 4.479865 3.746674 5.234209 4.960227 0.000000 4.985710 4.310207 2.576829 6.636731 7.897373 6.772786 9.136381 8.145935 9.277447 5.442466 5.518385 5.574345 4.708667 3.975470 6.105601 4.939478 6.770595 6.286917 2.168088 3.440765 1.093554 3.926566 2.185671 3.431493 8.026159 8.056222 6.912832 5.988325 9.248167 10.042414 8.211879 8.455783 10.232870 9.475782 4.543694 5.661696 4.910967 6.562743 6.125593 6.283952 6.831700 4.833791 7.861946 7.105175 4.341824 0.000000 2.927069 4.931896 4.661949 4.796822 6.144200 3.830499 6.710082 4.597043 6.055104 4.743989 5.821585 5.729522 5.196572 5.002765 6.108292 5.780240 6.753766 6.618367 3.436817 2.180143 3.927371 1.094203 3.448877 2.177153 6.899726 6.333006 4.006521 2.800111 6.902630 7.741256 4.743628 4.346238 6.748157 6.246941 3.788865 5.231960 6.144580 6.762201 6.768296 5.529604 6.576879 6.001050 7.607765 7.390662 2.512916 5.020740 0.000000 2.929616 5.735852 4.569445 6.675262 7.834812 6.398314 9.042031 7.784343 8.879950 5.629253 6.312300 6.761146 6.383741 5.839622 7.770404 6.847251 8.551011 8.157320 3.438084 3.931977 2.179487 3.448388 1.093749 2.179136 8.219921 7.689897 6.155308 5.680791 9.419699 9.893916 8.148840 7.848778 9.860580 8.806705 4.702646 5.524056 5.857215 7.303002 7.573094 7.267672 8.371205 6.747258 9.621279 8.986845 5.026121 2.529487 4.348051 0.000000 C20H24ClNO2 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 0 321.6724999999998 AuxInfo=1/0/N:9,17,18,7,8,11,15,16,22,23,20,21,5,6,10,12,24,19,13,14,1,4,2,3/E:(4,5)(9,10)(11,12)(13,14)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:48ClOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s2s11;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2042108 0.1710657 0.1095435 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= 19306 NPrTT= 96716 LenC2= 16657 LenP2D= 51111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.46D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 284 284 284 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1439.97325157162 -1440.07317942320 -0.099927851581 -1440.32533468151 -0.252155258311 -1440.32938353944 -0.004048857929 -1440.36234072418 -0.032957184748 -1440.36431819782 -0.001977473633 -1440.36447654584 -0.000158348026 -1440.36449940618 -0.000022860339 -1440.36450408032 -0.000004674142 -1440.36469064221 -0.000186561880 -1440.36470014525 -0.000009503041 -1440.36469871216 0.000001433091 -1440.36470043004 -0.000001717889 -1440.36470044085 -0.000000010804 -1440.36470044195 -0.000000001106 -1440.36470044209 -0.000000000135 -1440.36470044208 0.000000000009 -1440.36470044 17 1.434060071419e+03 -7.725743258630e+03 2.675813411942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 939523316 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= 1.88D-14 1.00D-09 XBig12= 4.13D+02 9.16D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.07D+02 2.28D+00. 144 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 6.78D-01 1.03D-01. 144 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 3.63D-04 2.17D-03. 83 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 5.96D-08 1.73D-05. 6 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 6.18D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 2.15D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 668 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.789 31.215 267.491 5.539 20.943 190.738 409.094 56.836 467.277 6.381 58.628 355.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8032.200S 2017-11-17T03:18:42.000+01:00 -100.69771 -18.80215 -18.79401 -13.98342 -9.97342 -9.97233 -9.96681 -9.96159 -9.95035 -9.92207 -9.92120 -9.91624 -9.91442 -9.91384 -9.91328 -9.91305 -9.91282 -9.91257 -9.91090 -9.90865 -9.89938 -9.88947 -9.88916 -9.88737 -9.17672 -7.00245 -6.98871 -6.98852 -0.98823 -0.96670 -0.83590 -0.80639 -0.78230 -0.75642 -0.72749 -0.70451 -0.69525 -0.68911 -0.67535 -0.67164 -0.65320 -0.61984 -0.57861 -0.57484 -0.56080 -0.55636 -0.54827 -0.52950 -0.51592 -0.50173 -0.48689 -0.47479 -0.44579 -0.43795 -0.43553 -0.42962 -0.42791 -0.41942 -0.40801 -0.40528 -0.39821 -0.39474 -0.39046 -0.38200 -0.37252 -0.36596 -0.36175 -0.36069 -0.35480 -0.34502 -0.34312 -0.33555 -0.33255 -0.32927 -0.32485 -0.31682 -0.31013 -0.30253 -0.29897 -0.29814 -0.28169 -0.27960 -0.27767 -0.26871 -0.26589 -0.26462 -0.26307 -0.23790 -0.22772 -0.20108 -0.19186 -0.16156 -0.04995 -0.04479 -0.03320 -0.03132 -0.01066 0.03545 0.07069 0.08172 0.08880 0.08978 0.09458 0.09637 0.09885 0.10171 0.10472 0.10852 0.12119 0.12395 0.12886 0.13040 0.13255 0.13450 0.14157 0.14593 0.14917 0.15329 0.15751 0.15974 0.16217 0.17022 0.17266 0.17531 0.18151 0.19064 0.19557 0.19718 0.20363 0.20470 0.20775 0.20971 0.21323 0.21688 0.22509 0.22831 0.23475 0.23867 0.24588 0.25195 0.25430 0.26025 0.26865 0.27245 0.28212 0.28569 0.29293 0.29889 0.29987 0.30332 0.31116 0.31224 0.31880 0.33673 0.34243 0.34309 0.34660 0.35045 0.35509 0.35793 0.36037 0.36242 0.37135 0.37277 0.37710 0.37998 0.38212 0.38676 0.39206 0.39924 0.40011 0.40373 0.40977 0.41511 0.41921 0.42512 0.42583 0.43150 0.43746 0.44896 0.45292 0.45479 0.46580 0.46800 0.47272 0.47760 0.48370 0.49033 0.49582 0.50650 0.51718 0.51925 0.53140 0.53738 0.55004 0.57826 0.58940 0.59802 0.60455 0.61250 0.62496 0.63019 0.64173 0.64579 0.66719 0.66846 0.69154 0.69531 0.70535 0.71055 0.72824 0.75996 0.78551 0.80212 0.82144 0.83782 0.84927 0.85421 0.88522 0.89807 0.90254 0.90515 0.91816 0.92522 0.93474 0.94062 0.94938 0.95851 0.96360 0.97348 0.97999 0.99608 1.01096 1.01315 1.03206 1.03377 1.04857 1.05956 1.08138 1.10271 1.10837 1.11801 1.12906 1.13683 1.14984 1.15440 1.15892 1.16582 1.17591 1.17896 1.20445 1.21793 1.22510 1.24175 1.25221 1.28617 1.30121 1.31092 1.34555 1.37900 1.40005 1.40740 1.46484 1.46815 1.48630 1.57838 1.80637 1.83438 5.88060 5.91130 5.91533 8.81089 22.25526 22.30202 22.47963 22.49959 22.51835 22.52973 22.56697 22.57808 22.59039 22.59574 22.61470 22.63015 22.64270 22.65800 22.67400 22.67620 22.67853 22.68716 22.76319 22.76886 31.55547 41.57142 41.58496 217.71228 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 Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.071693 -0.266132 -0.299158 -0.095480 -0.354668 -0.366773 -0.393094 -0.391537 -0.398604 -0.341386 -0.443394 -0.286363 0.277674 0.142943 -0.339347 -0.335889 -0.238462 -0.231949 0.386320 -0.330426 -0.373158 -0.198795 -0.181583 -0.128950 0.202350 0.172554 0.172411 0.225178 0.199178 0.191968 0.199860 0.192674 0.213551 0.191063 0.239082 0.192986 0.223509 0.195328 0.210237 0.236400 0.255448 0.257129 0.226083 0.231048 0.263441 0.260377 0.253049 0.255003 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 Cl O O N C C C C C C C C C C C C C C C C C C C C -0.071693 -0.266132 -0.299158 -0.095480 0.020236 0.030816 -0.001949 0.000997 0.006011 0.090681 -0.024557 0.160275 0.277674 0.142943 -0.083900 -0.078760 -0.012379 -0.000901 0.386320 -0.066985 -0.112781 0.054254 0.073419 -0.128950 0.00000 5.69202021e-01 -1.23006504e+00 5.06911841e-03 2.47788847e+02 3.12153237e+01 2.67491238e+02 5.53854825e+00 2.09426818e+01 1.90737916e+02 -17.2731 -8.3679 -5.3718 0.0018 0.0019 0.0020 11.1932 18.2943 20.7288 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 -12.3543 17.9415 20.6032 33.8699 42.2839 60.0399 64.9488 84.7675 104.3362 122.9204 163.4566 182.1574 194.7974 222.2403 234.2241 265.7318 279.0399 287.4540 311.5132 326.7213 333.9463 366.8903 389.9657 400.4278 414.3493 415.2306 448.5668 455.5199 486.3387 490.9357 499.9683 534.1475 541.0603 583.3316 599.9486 621.0113 632.6042 689.5048 712.1045 722.9120 745.9199 758.2503 773.7237 802.7433 810.4745 822.4532 824.0395 843.3863 845.9631 849.4447 860.2744 890.6825 905.4171 926.6445 934.4737 935.8268 951.5506 957.9165 968.4232 981.6695 992.1469 1018.0423 1035.6325 1040.7948 1057.2332 1067.0828 1081.1968 1094.1490 1102.1986 1109.8658 1117.0142 1122.7857 1148.9828 1153.9791 1158.2749 1165.7661 1172.8615 1182.9635 1200.8328 1206.8077 1247.0468 1256.5464 1264.5605 1265.9631 1269.8378 1283.0705 1288.8979 1292.4435 1327.8469 1338.8446 1340.0154 1347.4440 1350.1005 1364.3338 1367.8082 1372.1349 1381.0402 1390.5347 1401.4521 1434.9994 1446.2333 1451.1962 1459.3086 1461.6257 1462.5173 1465.9678 1466.6274 1473.2466 1483.8637 1487.4494 1581.7439 1589.0919 1597.3651 1611.0477 2823.0981 2834.7300 2873.4952 2964.6382 2966.9975 2982.4724 2983.1448 2999.2769 3025.9784 3028.4738 3034.2923 3035.5931 3043.1960 3044.1955 3052.4601 3061.2273 3135.8713 3151.0019 3152.0540 3160.2609 3164.8906 3170.0056 3175.7100 3179.9509 4.1556 6.9501 4.9329 3.3326 3.8021 5.2345 4.7361 5.3823 3.6019 6.0983 5.0154 4.1841 2.3095 4.6204 2.1485 5.0859 5.6645 2.3256 4.1409 2.5208 6.3770 2.7517 2.2396 3.3536 3.0225 2.9818 2.8458 3.9691 3.2702 3.6492 2.6268 2.2045 2.9796 4.7952 5.9818 7.0299 6.3131 3.7290 2.7989 3.9366 2.4970 1.7153 3.8763 1.4720 1.2554 1.9925 1.7532 1.8883 2.3570 1.5780 2.7305 2.6862 2.3057 1.3852 2.4163 1.5039 1.3437 1.3086 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