Gaussian 09 GINC-KIMIK2029 CBGUSER 000260241 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 431.1443999999997 0 1 AuxInfo=1/0/N:11,12,13,14,23,24,27,28,15,16,21,22,17,18,19,20,29,30,25,26,1,2,7,8,9,10,3,5,4,6/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1,29.1,30.1/rA:50ClClO1O1O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;;s11;s11;s12;s7s13;s8s14;s7;s8;s17;s18;s19;s20;s19;s20;s9s21;s10s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7591.inp" -scrdir="/scratch/" chk=000260241.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 000260241 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 35 35 16 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 30 9 10 9 10 15 17 16 18 25 26 12 13 31 32 14 33 34 15 35 36 16 37 38 39 40 41 42 19 43 20 44 21 23 22 24 25 45 26 46 27 47 28 48 29 30 29 49 30 50 1.7028 1.7104 1.2271 1.2137 1.2113 1.2258 1.4708 1.2911 1.4745 1.2923 1.4787 1.4786 1.5335 1.535 1.1095 1.1071 1.5335 1.1072 1.1097 1.5407 1.1084 1.108 1.5395 1.1104 1.1072 1.1184 1.1122 1.1171 1.1126 1.4842 1.1008 1.4837 1.1069 1.3995 1.4088 1.3994 1.4084 1.4039 1.0984 1.4057 1.1003 1.3935 1.0921 1.3951 1.097 1.4031 1.404 1.4022 1.0925 1.3995 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 3 3 5 4 4 6 12 12 12 13 13 31 11 11 11 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 7 7 7 13 13 39 8 8 8 14 14 41 7 7 19 8 8 20 17 17 21 18 18 22 19 19 25 20 20 26 19 19 27 20 20 28 9 9 21 10 10 22 23 23 29 24 24 30 1 1 25 2 2 26 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 17 18 5 25 25 6 26 26 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 19 43 43 20 44 44 21 23 23 22 24 24 25 45 45 26 46 46 27 47 47 28 48 48 21 29 29 22 30 30 29 49 49 30 50 50 25 27 27 26 28 28 121.4328 119.8673 125.1669 115.8922 118.9362 124.4769 119.0255 116.497 112.9715 109.3178 110.0362 109.1741 108.9562 106.1538 113.105 109.951 109.3884 108.8786 109.312 105.9542 114.0362 108.8349 109.8906 109.3518 108.3566 106.0684 113.9532 108.7977 110.1343 108.9501 108.6016 106.1046 110.1209 106.4218 114.6018 109.5412 109.4397 106.5338 109.8273 106.5928 114.4327 109.2236 110.0877 106.4677 117.8421 127.2101 114.9408 119.4263 126.5027 114.0708 120.3905 119.9283 119.6617 118.4977 122.0492 119.45 119.7913 120.2307 119.973 120.37 120.2806 119.349 120.5466 119.9697 119.4779 120.423 119.2923 120.2847 118.0389 121.6627 120.2745 117.665 122.7546 119.5794 119.8169 120.5396 119.6378 119.9217 120.1991 119.8793 120.5303 119.5676 119.8834 121.29 118.4497 120.2512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 15 15 18 18 18 16 16 3 3 5 5 4 4 6 6 13 13 13 31 31 31 32 32 32 12 12 12 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 7 7 43 43 8 8 44 44 17 17 23 23 17 17 21 21 18 18 24 24 18 18 22 22 19 19 45 45 20 20 46 46 19 19 47 47 20 20 48 48 9 9 21 21 10 10 22 22 23 23 49 49 24 24 50 50 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 15 15 15 17 17 16 16 16 18 18 25 25 25 25 26 26 26 26 12 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 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 13 39 40 19 43 14 41 42 20 44 21 29 21 29 22 30 22 30 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 7 39 40 7 39 40 7 39 40 8 41 42 8 41 42 8 41 42 21 23 21 23 22 24 22 24 25 45 25 45 27 47 27 47 26 46 26 46 28 48 28 48 9 29 9 29 10 30 10 30 29 49 29 49 30 50 30 50 1 27 1 27 2 28 2 28 1 25 1 25 2 26 2 26 -127.297 114.0599 -3.4082 -178.1613 0.8299 125.6271 -116.1664 1.2374 -179.9569 0.1754 34.8749 -143.3507 -144.3806 37.3938 157.4732 -22.8902 -22.262 157.3746 -170.9554 -49.0099 66.9503 67.2685 -170.7861 -54.8258 -48.9405 73.0049 -171.0348 -60.9369 176.6862 60.9381 60.9201 -61.4568 -177.2048 176.4437 54.0669 -61.6812 -63.8604 174.3645 58.4591 173.595 51.8199 -64.0855 58.2766 -63.4985 -179.4039 -57.5387 59.174 175.6291 64.5545 -178.7329 -62.2778 179.7446 -63.5427 52.9124 -67.6885 175.7462 59.1833 54.0023 -62.5629 -179.1259 169.1539 52.5887 -63.9743 -24.0342 154.3511 156.8518 -24.7629 -173.8802 6.7566 6.0034 -173.3598 178.1579 -1.0301 -0.2317 -179.4197 -177.2864 1.8329 1.1107 -179.77 -178.7031 1.5014 0.677 -179.1185 178.6542 -1.3312 -0.703 179.3115 -179.4581 -1.2069 -0.2679 177.9833 179.5073 -0.1414 -0.6953 179.6561 -0.5427 178.5817 -179.6663 -0.5419 0.1892 -179.828 -179.8255 0.1573 1.5428 179.9645 -176.6437 1.778 -1.1184 179.9913 178.5116 -0.3787 177.5379 -0.899 -1.5944 179.9686 -178.5669 0.3545 1.4503 -179.6283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 132016 LenC2= 21494 LenP2D= 64181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.44D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00291 0.00309 0.00398 0.00515 0.00616 0.00744 0.00854 0.00959 0.01140 0.01542 0.01634 0.01660 0.01745 0.01797 0.02022 0.02023 0.02049 0.02052 0.02067 0.02076 0.02091 0.02102 0.02107 0.02117 0.02126 0.02172 0.02232 0.02301 0.02726 0.03198 0.03385 0.03463 0.03766 0.03818 0.04080 0.04719 0.04772 0.04790 0.04872 0.05209 0.05775 0.05939 0.06826 0.08209 0.08468 0.08543 0.08563 0.08589 0.09640 0.09816 0.10981 0.11117 0.12275 0.12380 0.12459 0.13731 0.13953 0.15025 0.15585 0.15878 0.15995 0.16003 0.16007 0.16013 0.16059 0.16125 0.21285 0.21773 0.21876 0.22009 0.22198 0.22469 0.22510 0.22812 0.23424 0.23569 0.23716 0.24234 0.24311 0.24645 0.24865 0.24960 0.25059 0.25116 0.25138 0.25518 0.25558 0.26426 0.28212 0.28534 0.28905 0.29077 0.29264 0.29560 0.30663 0.31782 0.31903 0.32348 0.32391 0.32518 0.32583 0.32706 0.32753 0.32794 0.32821 0.32884 0.32914 0.33005 0.33301 0.33566 0.33837 0.33901 0.33972 0.34052 0.34533 0.34557 0.34565 0.34673 0.34964 0.35122 0.36566 0.37446 0.39197 0.41358 0.41658 0.42026 0.44316 0.44546 0.44898 0.45507 0.45710 0.45819 0.46138 0.47469 0.50726 0.67352 0.70114 0.71968 0.82090 0.92725 0.95988 0.98905 2.44756 RFO step: Lambda=-6.66755574D-08. 1 2 0.00064183 0.00000024 0.00000007 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 R51 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 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 3.40370 3.41521 2.45274 2.42850 2.42409 2.44770 2.78676 2.46160 2.78957 2.46369 2.80154 2.80643 2.92373 2.92522 2.09065 2.09612 2.92348 2.09694 2.09276 2.92902 2.09269 2.09627 2.92783 2.09184 2.09532 2.09374 2.10784 2.09451 2.10604 2.79723 2.10367 2.79735 2.10138 2.67036 2.68195 2.66820 2.68823 2.65788 2.06629 2.66989 2.07109 2.66239 2.07166 2.65538 2.06810 2.68402 2.67815 2.66584 2.06634 2.67285 2.06703 2.08795 2.07669 2.16107 2.04236 2.07934 2.16593 2.07700 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0.00003 -0.00001 -0.00002 -0.00012 0.00008 0.00004 0.00007 -0.00010 0.00003 -0.00008 -0.00002 -0.00007 0.00053 0.00000 0.00027 0.00031 0.00033 -0.00001 0.00008 -0.00009 -0.00005 0.00005 0.00009 0.00018 0.00025 0.00012 0.00019 -0.00007 -0.00012 -0.00018 -0.00006 -0.00011 -0.00017 -0.00006 -0.00011 -0.00017 -0.00020 -0.00019 -0.00019 -0.00026 -0.00025 -0.00024 -0.00028 -0.00027 -0.00027 -0.00029 -0.00026 -0.00025 -0.00026 -0.00022 -0.00022 -0.00026 -0.00023 -0.00022 0.00018 0.00018 0.00011 0.00017 0.00016 0.00010 0.00020 0.00019 0.00013 0.00010 0.00008 0.00004 0.00008 0.00006 0.00003 -0.00001 -0.00003 -0.00007 -0.00032 -0.00037 0.00018 0.00012 0.00001 -0.00004 -0.00006 -0.00011 -0.00024 -0.00026 -0.00019 -0.00020 0.00020 0.00024 0.00015 0.00018 0.00004 0.00020 0.00009 0.00025 0.00000 -0.00002 -0.00005 -0.00007 0.00005 0.00001 0.00006 0.00002 0.00001 -0.00006 -0.00015 -0.00022 0.00007 0.00000 0.00004 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00016 0.00017 0.00020 0.00021 -0.00009 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0.00002 -0.00006 0.00003 0.00009 -0.00003 -0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00006 -0.00003 -0.00008 0.00018 -0.00010 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00005 0.00003 0.00002 0.00011 -0.00012 0.00001 -0.00027 -0.00024 -0.00024 0.00057 0.00002 0.00028 0.00032 0.00036 -0.00024 0.00023 -0.00030 -0.00023 -0.00004 0.00003 0.00004 0.00002 -0.00013 -0.00015 -0.00002 -0.00010 -0.00015 -0.00004 -0.00011 -0.00017 -0.00003 -0.00010 -0.00016 -0.00043 -0.00041 -0.00039 -0.00046 -0.00044 -0.00042 -0.00049 -0.00047 -0.00045 -0.00026 -0.00026 -0.00024 -0.00021 -0.00021 -0.00020 -0.00023 -0.00023 -0.00021 0.00039 0.00040 0.00033 0.00037 0.00037 0.00030 0.00039 0.00039 0.00033 -0.00008 -0.00011 -0.00015 -0.00007 -0.00009 -0.00014 -0.00017 -0.00020 -0.00024 -0.00016 -0.00020 0.00036 0.00031 0.00010 0.00009 -0.00033 -0.00035 -0.00020 -0.00027 -0.00016 -0.00023 0.00016 0.00021 0.00011 0.00016 0.00009 0.00019 0.00011 0.00021 -0.00004 -0.00002 -0.00006 -0.00004 0.00009 0.00002 0.00016 0.00009 -0.00011 -0.00008 -0.00021 -0.00019 0.00009 0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00013 0.00010 0.00021 0.00018 -0.00009 0.00004 -0.00012 0.00001 -0.00026 -0.00023 -0.00022 -0.00019 0.00015 0.00003 0.00014 0.00002 3.40370 3.41523 2.45273 2.42849 2.42408 2.44771 2.78674 2.46163 2.78961 2.46370 2.80151 2.80647 2.92373 2.92520 2.09064 2.09612 2.92346 2.09693 2.09278 2.92912 2.09268 2.09627 2.92786 2.09181 2.09536 2.09375 2.10782 2.09450 2.10601 2.79724 2.10367 2.79738 2.10134 2.67036 2.68194 2.66817 2.68823 2.65784 2.06630 2.66992 2.07107 2.66242 2.07166 2.65537 2.06810 2.68406 2.67821 2.66581 2.06634 2.67286 2.06703 2.08801 2.07665 2.16114 2.04231 2.07931 2.16582 2.07707 2.04011 1.98327 1.92406 1.89919 1.88995 1.89733 1.86634 1.99314 1.89825 1.92345 1.89403 1.89046 1.85971 1.99134 1.91501 1.91100 1.89252 1.88233 1.86741 1.99284 1.90591 1.91879 1.88344 1.88711 1.87172 1.92903 1.87227 1.96589 1.89987 1.91684 1.87769 1.92599 1.87181 1.96673 1.88500 1.93316 1.87766 2.12072 2.14000 2.02243 2.12240 2.14124 2.01955 2.10274 2.11029 2.07013 2.08432 2.12254 2.07628 2.10772 2.07828 2.09718 2.10363 2.10681 2.07267 2.10701 2.09331 2.08277 2.10335 2.06538 2.11444 2.02942 2.15074 2.10302 2.02969 2.15358 2.09991 2.10316 2.10417 2.07582 2.10324 2.10604 2.07389 2.16056 2.04634 2.07514 2.16035 2.04182 2.07988 -2.25440 1.95985 -0.10300 -3.14031 -0.00847 2.25109 -1.98295 0.08005 -3.13576 0.00532 0.51225 -2.63275 -2.59937 0.53882 2.61052 -0.53504 -0.51157 2.62606 -3.06110 -0.94295 1.08974 1.09696 -3.06808 -1.03539 -0.94463 1.17352 -3.07698 -1.18363 2.97218 0.92758 0.96036 -1.16702 3.07157 2.98205 0.85467 -1.18993 -1.13422 3.03903 0.99001 3.02850 0.91856 -1.13047 1.01610 -1.09384 3.14032 -1.07729 0.97474 3.02631 1.06242 3.11446 -1.11716 3.07882 -1.15233 0.89924 -1.08446 -3.12544 1.10572 1.03790 -1.00307 -3.05510 3.05714 1.01617 -1.03586 -0.07792 3.05759 3.07280 -0.07487 -3.13818 0.01400 0.00389 -3.12712 3.13834 -0.00796 0.00269 3.13957 -3.12158 0.00466 0.01404 3.14028 -3.13425 0.02181 -0.00296 -3.13008 3.12278 -0.01202 -0.00827 3.14011 3.12502 -0.01327 -0.01182 3.13308 -3.13594 0.00949 -0.00853 3.13689 -0.02035 3.11156 3.13651 -0.01477 0.01305 -3.12290 -3.13552 0.01171 0.06346 -3.13098 -3.08167 0.00707 -0.05335 3.14094 3.08412 -0.00477 3.10179 0.00960 -0.03027 -3.12246 -3.09889 -0.00645 0.03717 3.12960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.002557 0.000642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.386365e-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 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 30 9 10 9 10 15 17 16 18 25 26 12 13 31 32 14 33 34 15 35 36 16 37 38 39 40 41 42 19 43 20 44 21 23 22 24 25 45 26 46 27 47 28 48 29 30 29 49 30 50 1.8012 1.8073 1.2979 1.2851 1.2828 1.2953 1.4747 1.3026 1.4762 1.3037 1.4825 1.4851 1.5472 1.548 1.1063 1.1092 1.547 1.1097 1.1074 1.55 1.1074 1.1093 1.5493 1.107 1.1088 1.108 1.1154 1.1084 1.1145 1.4802 1.1132 1.4803 1.112 1.4131 1.4192 1.412 1.4225 1.4065 1.0934 1.4128 1.096 1.4089 1.0963 1.4052 1.0944 1.4203 1.4172 1.4107 1.0935 1.4144 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 3 3 5 4 4 6 12 12 12 13 13 31 11 11 11 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 7 7 7 13 13 39 8 8 8 14 14 41 7 7 19 8 8 20 17 17 21 18 18 22 19 19 25 20 20 26 19 19 27 20 20 28 9 9 21 10 10 22 23 23 29 24 24 30 1 1 25 2 2 26 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 17 18 5 25 25 6 26 26 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 19 43 43 20 44 44 21 23 23 22 24 24 25 45 45 26 46 46 27 47 47 28 48 48 21 29 29 22 30 30 29 49 49 30 50 50 25 27 27 26 28 28 119.6306 118.9858 123.82 117.0188 119.1375 124.0989 119.0032 116.8875 113.6326 110.2433 108.8116 108.2841 108.7119 106.9344 114.1973 108.762 110.2091 108.5239 108.3081 106.5543 114.0944 109.7231 109.4938 108.4343 107.8472 106.9944 114.1767 109.2016 109.9343 107.9152 108.1273 107.2441 110.5221 107.2731 112.6351 108.8573 109.8287 107.5844 110.3492 107.2468 112.6874 108.0016 110.7653 107.5789 121.5068 122.6124 115.8789 121.6028 122.6826 115.7145 120.4778 120.9119 118.6095 119.4241 121.6101 118.9631 120.762 119.0797 120.1577 120.5235 120.7127 118.7588 120.7236 119.9368 119.3338 120.5145 118.3366 121.1478 116.2792 123.2244 120.4961 116.2972 123.3807 120.3217 120.5021 120.5603 118.9354 120.5042 120.6681 118.8268 123.7937 117.2454 118.8955 123.773 116.9945 119.168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 17 17 15 15 18 18 18 16 16 3 3 5 5 4 4 6 6 13 13 13 31 31 31 32 32 32 12 12 12 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 7 7 43 43 8 8 44 44 17 17 23 23 17 17 21 21 18 18 24 24 18 18 22 22 19 19 45 45 20 20 46 46 19 19 47 47 20 20 48 48 9 9 21 21 10 10 22 22 23 23 49 49 24 24 50 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 15 15 15 17 17 16 16 16 18 18 25 25 25 25 26 26 26 26 12 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 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 13 39 40 19 43 14 41 42 20 44 21 29 21 29 22 30 22 30 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 7 39 40 7 39 40 7 39 40 8 41 42 8 41 42 8 41 42 21 23 21 23 22 24 22 24 25 45 25 45 27 47 27 47 26 46 26 46 28 48 28 48 9 29 9 29 10 30 10 30 29 49 29 49 30 50 30 50 1 27 1 27 2 28 2 28 1 25 1 25 2 26 2 -129.1524 112.3051 -5.8879 -179.9591 -0.4861 128.9621 -113.6331 4.5664 -179.6522 0.2919 29.3671 -150.8321 -148.9303 30.8706 149.5694 -30.6562 -29.3038 150.4706 -175.3868 -54.0216 62.4462 62.8531 -175.7817 -59.3139 -54.1217 67.2434 -176.2888 -67.7921 170.3164 53.1689 55.0511 -66.8404 176.0121 170.8872 48.9957 -68.1519 -64.9712 174.1385 56.7371 173.5322 52.6419 -64.7595 58.2311 -62.6592 179.9394 -61.747 55.826 173.376 60.8511 178.4241 -64.0259 176.3811 -66.046 51.5041 -62.1306 -179.0682 63.3613 59.4716 -57.4661 -175.0366 175.1714 58.2338 -59.3367 -4.4556 175.1988 176.0377 -4.3078 -179.8104 0.7971 0.2418 -179.1507 179.8253 -0.4404 0.163 179.8973 -178.8623 0.2549 0.7984 179.9157 -179.5844 1.2387 -0.1757 -179.3526 178.9247 -0.6875 -0.4705 179.9173 179.0455 -0.7611 -0.686 179.5074 -179.6697 0.5484 -0.477 179.7412 -1.1706 178.2763 179.7069 -0.8462 0.7484 -178.929 -179.6503 0.6723 3.6286 -179.3976 -176.5787 0.3951 -3.0518 179.9603 176.714 -0.2739 177.7345 0.563 -1.7214 -178.8928 -177.5619 -0.3717 2.1214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 431.1443999999997 AuxInfo=1/0/N:11,12,13,14,23,24,27,28,15,16,21,22,17,18,19,20,29,30,25,26,1,2,7,8,9,10,3,5,4,6/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1,29.1,30.1/rA:50ClClO1O1O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;;s11;s11;s12;s7s13;s8s14;s7;s8;s17;s18;s19;s20;s19;s20;s9s21;s10s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.019442 0.000000 4.131897 7.015785 0.000000 4.619784 2.747051 5.520084 0.000000 2.819316 7.956968 2.164481 5.827357 0.000000 2.846657 4.269008 3.729395 2.158758 3.912165 0.000000 6.682953 7.943882 4.952425 7.689918 6.239209 6.060453 0.000000 8.086663 6.744809 4.634865 7.105327 6.790892 6.265912 4.749437 0.000000 3.051680 7.246842 1.227080 5.418803 1.211257 3.408147 5.132892 5.705739 0.000000 4.029337 3.100113 4.427470 1.213749 4.943630 1.225811 6.541033 6.105746 4.376723 0.000000 8.814581 9.438213 5.754985 9.461373 7.498071 7.975208 2.988894 3.844739 6.423068 8.289004 0.000000 9.361876 8.810234 6.237192 9.246673 8.184739 8.059693 3.634267 3.082168 7.041907 8.145376 1.533499 0.000000 8.912996 9.854724 6.455935 9.864438 7.946952 8.298860 2.469098 5.076294 6.884564 8.698400 1.534957 2.558321 0.000000 9.809908 8.932847 6.262355 9.400173 8.341221 8.354108 4.861175 2.466626 7.255158 8.340476 2.559118 1.533549 3.924379 0.000000 8.145294 8.815950 6.253873 8.899994 7.650100 7.412805 1.470847 5.124382 6.540289 7.780532 2.580032 3.109092 1.540745 4.577987 0.000000 8.797885 8.200761 5.027786 8.389528 7.152988 7.333502 4.915835 1.474526 6.123293 7.334511 3.136859 2.576601 4.598609 1.539507 5.089436 0.000000 5.991246 7.983455 5.103056 7.471560 5.974544 5.740776 1.291144 5.789796 4.972898 6.368270 4.215131 4.924310 3.519872 6.130942 2.410637 6.070750 0.000000 6.803386 5.999208 3.503139 6.003699 5.623445 5.009437 4.261942 1.292293 4.519486 4.942974 4.132538 3.727785 5.177755 3.495001 4.989736 2.396272 5.101330 0.000000 4.508619 7.366344 4.137265 6.413907 4.689729 4.518204 2.379086 5.917418 3.762542 5.318289 5.088440 5.779505 4.716209 6.752302 3.762988 6.353219 1.484240 4.961101 0.000000 6.375213 4.516132 3.850973 4.731010 5.741924 4.106758 4.782866 2.399033 4.675246 3.764784 5.323854 4.799750 6.144973 4.712070 5.618062 3.768660 5.387358 1.483686 5.060370 0.000000 4.003504 7.216397 2.768111 6.025118 3.495501 3.996414 2.838411 5.238829 2.471674 4.860026 4.886109 5.603415 4.916769 6.300296 4.297694 5.626129 2.502620 4.180425 1.399470 4.429519 0.000000 5.085547 4.015110 3.220705 3.537909 4.768588 2.719930 4.982161 3.646350 3.789395 2.468263 6.098097 5.842556 6.754588 5.900133 6.083119 4.872408 5.267409 2.478125 4.577273 1.399443 3.881559 0.000000 3.981108 7.280975 4.916375 6.142365 4.988745 4.335288 3.618308 7.066398 4.272481 5.202388 6.460569 7.079344 5.982289 8.069200 4.880150 7.643765 2.504840 6.028375 1.408817 5.847113 2.427896 5.121411 0.000000 7.457091 3.978458 5.246625 5.007253 7.080247 4.925249 5.591745 2.870036 6.036015 4.280399 6.019742 5.172532 6.802235 5.028962 6.195035 4.342965 6.238550 2.530360 6.076057 1.408423 5.652420 2.424922 6.762588 0.000000 2.701095 6.970719 2.297175 5.296682 2.320974 3.149026 4.222708 5.893353 1.478710 4.210802 6.134616 6.783821 6.290992 7.295756 5.688521 6.398948 3.788388 4.692939 2.425225 4.708478 1.403890 3.799078 2.794184 5.977435 0.000000 5.093292 2.718673 4.306410 2.323977 5.437569 2.303488 5.915797 4.829371 4.619611 1.478576 7.333566 6.989929 7.861820 7.103417 7.006006 6.157174 6.014644 3.778178 5.238089 2.433865 4.764343 1.405724 5.443884 2.802694 4.486889 0.000000 2.687398 7.024547 4.671593 5.423437 4.263070 3.567744 4.776752 7.555216 3.795361 4.595533 7.444316 8.037240 7.149692 8.859638 6.133539 8.221999 3.787374 6.386375 2.433513 6.050963 2.809739 5.050905 1.393462 7.023581 2.428008 5.193052 0.000000 7.467254 2.676667 5.973370 4.247712 7.548177 4.714258 6.432556 4.263397 6.589176 3.804801 7.259575 6.430173 7.894893 6.387101 7.096889 5.737010 6.878198 3.804754 6.587253 2.433075 6.290041 2.803005 7.011309 1.395084 6.437210 2.430949 7.129658 0.000000 1.702847 6.854011 3.511226 4.943952 2.895781 2.863772 5.020148 7.029186 2.516648 4.042285 7.306271 7.908168 7.283782 8.515851 6.474640 7.668901 4.290233 5.792857 2.806696 5.523851 2.434294 4.418290 2.418842 6.649642 1.403116 4.701436 1.402155 6.843993 0.000000 6.397954 1.710399 5.585563 2.864302 6.834609 3.570137 6.573239 5.069832 5.989975 2.530571 7.838526 7.236266 8.370047 7.304271 7.461467 6.513344 6.775166 4.289498 6.215075 2.806356 5.909846 2.428133 6.409708 2.419191 5.799648 1.404015 6.295605 1.399460 5.981520 0.000000 7.823291 8.873572 4.661622 8.648450 6.401345 7.070568 2.655402 3.438190 5.336392 7.456149 1.109535 2.169886 2.169305 2.864651 2.833776 2.856053 3.797743 3.442716 4.390190 4.674467 3.964447 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5.312613 7.673521 8.546679 7.202067 9.398984 6.203862 8.779448 3.816025 7.117411 2.458095 6.850668 2.815866 5.827393 1.408875 7.881866 2.437987 6.011524 0.000000 8.701625 2.754498 6.129593 4.337917 8.080279 4.777978 6.320721 4.314632 6.978210 3.830693 7.193100 6.458271 7.693979 6.500048 6.787385 5.790248 6.779018 3.819110 6.815749 2.455211 6.445107 2.819889 7.610579 1.405166 6.929420 2.441915 8.012288 0.000000 1.801159 7.735965 3.643141 5.626765 2.950745 3.466688 5.131215 7.771550 2.553940 4.758052 7.606275 8.459759 7.413438 9.100617 6.570294 8.280991 4.330294 6.571822 2.850097 6.355395 2.454197 5.243319 2.447979 7.512711 1.420323 5.529388 1.410702 7.710249 0.000000 7.643725 1.807253 5.633995 2.952210 7.330713 3.638713 6.392221 5.140663 6.307495 2.555392 7.756613 7.266202 8.140977 7.413505 7.104175 6.574189 6.602028 4.325591 6.364602 2.845485 5.970114 2.454867 6.959316 2.448009 6.223406 1.417214 7.163318 1.414410 6.828100 0.000000 8.305625 8.868288 5.012666 8.576244 6.726817 6.887505 2.668993 3.417743 5.657689 7.311609 1.106325 2.191392 2.166724 2.882099 2.791496 2.902156 3.878538 3.437559 4.582570 4.605599 4.260330 5.196543 5.985538 5.533236 5.464241 6.481140 6.899666 6.743521 6.693787 7.167567 0.000000 9.911332 10.437675 6.657507 10.324653 8.257939 8.666128 3.988976 4.456530 7.279601 9.067501 1.109217 2.175057 2.174448 2.793435 3.532060 3.499294 5.169519 4.877019 6.070281 6.136015 5.895854 6.888653 7.416007 6.885289 7.101289 8.170287 8.413275 8.156359 8.289743 8.743455 1.780225 0.000000 11.038692 9.609367 7.756538 10.222407 9.675791 8.958362 4.494094 4.006405 8.523594 9.052723 2.174732 1.109653 2.781728 2.171507 3.528014 3.532991 5.741268 4.799200 6.885723 5.755139 6.917708 6.817163 8.199326 5.977174 8.223144 7.891805 9.329226 7.166643 9.355120 8.052573 3.096202 2.543313 0.000000 9.651452 7.881284 6.375122 8.452417 8.397035 7.264859 3.470328 2.695741 7.182819 7.295900 2.191788 1.107439 2.869062 2.167053 2.916073 2.817188 4.710353 3.253617 5.690281 4.041018 5.627763 5.079919 7.012126 4.309955 6.883916 6.118577 8.054745 5.484133 8.015065 6.298307 2.530661 3.097183 1.777082 0.000000 8.928580 10.351513 6.711973 10.088425 7.928574 8.198437 2.727677 5.776995 6.942995 8.813011 2.186216 3.531292 1.107403 4.769722 2.171243 5.307662 3.530852 5.768274 4.652361 6.671937 4.991113 7.070101 5.789746 7.480423 6.301972 8.165847 6.960354 8.510772 7.192595 8.833919 2.544823 2.437302 3.750277 3.900819 0.000000 10.218119 10.283246 7.757587 10.526329 9.262053 8.889551 3.424404 5.592395 8.166158 9.288102 2.184667 2.787254 1.109298 4.222721 2.164917 5.190356 4.396928 5.891835 5.732906 6.731462 6.147792 7.398300 6.878976 7.227229 7.531784 8.420409 8.145034 8.256867 8.443507 8.817209 3.085434 2.559409 2.518038 3.152631 1.781846 0.000000 11.387277 9.057844 7.489220 9.760542 9.637978 8.851289 5.782565 2.705410 8.534643 8.704277 3.535231 2.178334 4.760500 1.106953 5.301092 2.163547 7.062363 3.936734 7.880818 4.978433 7.518381 6.283193 9.260620 5.035233 8.610731 7.389096 10.167477 6.353625 9.892597 7.427593 3.896407 3.777757 2.447267 2.508315 5.652092 4.840497 0.000000 11.184681 10.187612 7.262520 10.447409 9.220471 9.222844 5.645234 3.424815 8.225077 9.302223 2.830922 2.189165 4.253279 1.108796 5.227710 2.167688 6.936515 4.421710 7.717258 5.753633 7.285083 6.871856 9.130429 6.193149 8.363662 8.145838 10.015691 7.573440 9.688823 8.460564 3.217496 2.571036 2.538849 3.090321 4.879271 4.411207 1.783949 0.000000 8.799226 7.835596 6.497915 8.261948 8.171869 6.825566 2.091073 4.462191 6.941493 7.079398 2.807739 2.845345 2.177178 4.273349 1.107961 4.761949 3.049912 4.440112 4.345388 4.814219 4.820319 5.373123 5.479190 5.186482 6.197136 6.183295 6.722112 6.007872 7.043103 6.474538 3.075313 3.845567 3.114475 2.239362 3.083019 2.523700 4.721994 5.009653 0.000000 8.680274 8.996124 7.111364 9.133587 8.387980 7.450094 2.164483 6.066024 7.257219 7.943790 3.549441 4.161880 2.195329 5.662768 1.115420 6.185474 2.552478 5.900923 4.031888 6.279078 4.893957 6.566033 4.922251 6.796707 6.268961 7.313405 6.294149 7.507084 6.881666 7.757961 3.834835 4.356326 4.265634 3.870607 2.535893 2.445786 6.247864 6.185766 1.794008 0.000000 10.338706 8.822638 6.040811 8.930542 8.156137 8.011109 6.100077 2.092311 7.221211 7.911392 4.184789 3.529314 5.678845 2.165718 6.189130 1.108364 7.286472 3.053815 7.679109 4.353106 6.901223 5.480441 9.065344 4.842167 7.693874 6.739997 9.683106 6.227702 9.082995 7.067395 3.918744 4.303336 4.324882 3.808330 6.304791 6.164833 2.451505 2.460798 5.843751 7.282756 0.000000 8.947051 8.668329 4.817081 8.394042 6.823967 7.074119 4.621059 2.165693 5.859357 7.242525 2.915779 2.899202 4.370152 2.206098 4.899372 1.114469 5.769084 2.541754 6.120424 4.021395 5.346885 4.872646 7.520396 4.918109 6.210503 6.254696 8.159889 6.283528 7.601479 6.865683 2.339532 3.109642 3.913882 3.233438 4.827080 5.076752 3.098933 2.513534 4.812354 6.002820 1.793500 0.000000 6.677112 8.327227 6.138640 7.908941 6.957633 6.027602 2.121119 6.774162 5.925321 6.769995 4.943577 5.750949 3.883941 7.061630 2.654111 7.118122 1.113214 6.158374 2.206531 6.240474 3.481042 6.012352 2.705122 6.974129 4.655533 6.557117 4.110659 7.436361 4.920505 7.254946 4.708733 5.777743 6.175071 5.304747 3.822936 4.533695 7.745470 7.659902 3.318089 2.308115 8.211921 6.733346 0.000000 7.098977 6.691408 3.016834 6.128182 5.250518 4.811990 3.960930 2.121776 4.142824 4.965733 3.971209 4.020976 4.951279 3.869599 4.773123 2.643533 4.801511 1.112000 4.760131 2.203691 3.808540 2.666194 6.046121 3.497726 4.488780 4.076975 6.495023 4.658171 5.842268 4.901552 3.059038 4.628714 5.121731 3.702541 5.406007 5.859679 4.514217 4.576375 4.621248 5.831397 3.323344 2.290277 5.862686 0.000000 5.018126 7.324177 2.456582 6.134724 3.830637 4.053998 2.553009 4.644832 2.640274 4.875915 4.298507 5.110205 4.477515 5.678217 3.955180 4.941964 2.714266 3.645124 2.166649 4.028257 1.093433 3.600138 3.425309 5.323168 2.172334 4.655937 3.909289 6.079265 3.445261 5.811834 3.314221 5.004902 6.073678 4.798102 4.477395 5.565057 6.525273 6.244415 4.353776 4.703141 5.828749 4.255233 3.810455 2.832006 0.000000 5.395067 5.014025 2.245335 3.817671 4.218426 2.439242 4.514944 4.021373 3.088009 2.624400 5.863861 5.980447 6.396848 6.107306 5.680650 4.972421 4.764705 2.721258 4.167890 2.185278 3.177528 1.095972 5.054919 3.443968 3.325929 2.165010 5.142334 3.915660 4.393318 3.438428 4.934735 6.682467 7.013820 5.355174 6.770154 7.356717 6.612603 6.921930 5.528131 6.517129 5.583118 4.705545 5.754357 2.417618 2.829485 0.000000 4.916437 8.290413 6.053204 7.237562 6.149565 5.297358 4.041077 8.249263 5.388881 6.288171 7.027985 7.881848 6.174880 9.018345 5.013312 8.748220 2.745456 7.327143 2.183787 7.121321 3.432758 6.403020 1.096277 7.960856 3.908543 6.627862 2.167962 8.132952 3.435128 7.519739 6.523459 7.823848 8.457901 7.368354 5.959014 6.934386 9.734134 9.646666 5.581642 4.768814 9.776421 8.245042 2.461602 6.879096 4.335705 5.960341 0.000000 9.614641 4.936115 6.243657 6.163112 8.453703 6.047174 5.847919 2.583391 7.293987 5.395212 5.781586 4.771334 6.555968 4.555059 6.018367 3.994668 6.686135 2.734134 7.030630 2.167770 6.598440 3.424673 8.124943 1.094390 7.350034 3.912744 8.738021 2.182436 8.402375 3.446285 5.501435 6.627776 5.435917 3.927134 7.472832 7.005950 4.259474 5.616830 5.165849 6.893608 4.359630 4.738903 7.415515 3.828385 5.917857 4.339272 8.665617 0.000000 2.838670 8.419528 5.738737 6.590203 5.033521 4.710652 5.849692 9.291105 4.710890 5.891586 8.701913 9.573737 8.144807 10.463760 7.099124 9.860586 4.698998 8.152899 3.450672 7.798886 3.909148 6.717803 2.178796 8.765154 3.426042 6.739948 1.093460 8.775897 2.162955 7.836646 7.960487 9.442110 10.322890 9.056978 7.874110 9.045316 11.216337 11.088948 7.615702 7.074756 10.765366 9.252146 4.804816 7.558890 5.002538 6.077398 2.501981 9.652562 0.000000 9.698096 2.838432 7.221917 5.035951 9.165466 5.737400 7.133136 4.991769 8.067651 4.715303 7.885828 6.999139 8.357454 7.022012 7.443601 6.453748 7.606572 4.708027 7.743784 3.450230 7.466596 3.913600 8.502314 2.176899 7.984165 3.428042 8.946983 1.093825 8.718268 2.165395 7.547157 8.847117 7.589108 6.003982 9.241197 8.812338 6.717140 8.106024 6.567497 8.104558 6.827798 7.069721 8.177601 5.629974 7.107699 5.009303 8.943876 2.529185 9.668047 0.000000 0.1292038 0.1060551 0.0724467 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= 339 339 340 340 340 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 26106 NPrTT= 132016 LenC2= 21173 LenP2D= 62814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 5.13D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 338 338 338 338 338 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2211.33294983243 -2210.16515167364 1.167798158790 -2206.41983938237 3.745312291271 -2211.51780681498 -5.097967432604 -2211.85970359269 -0.341896777714 -2211.84619846266 0.013505130029 -2212.04654696142 -0.200348498754 -2212.07312170273 -0.026574741319 -2212.07633485386 -0.003213151127 -2212.07682378618 -0.000488932321 -2212.07693672491 -0.000112938725 -2212.07696170795 -0.000024983042 -2212.07675811791 0.000203590041 -2212.07668356197 0.000074555936 -2212.07677536742 -0.000091805452 -2212.07677254399 0.000002823437 -2212.07677943212 -0.000006888138 -2212.07678095210 -0.000001519973 -2212.07678098918 -0.000000037085 -2212.07678099159 -0.000000002409 -2212.07678099283 -0.000000001235 -2212.07678099302 -0.000000000189 -2212.07678099301 0.000000000005 -2212.07678099 23 2.205363969816e+03 -1.180295906906e+04 4.084720367034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.63195410e+00 -8.25274341e-01 1.45678667e+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 17 17 8 8 8 8 7 7 7 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 0.048915954 -0.009904863 -0.012894052 0.032586650 0.011585575 0.038378892 -0.046703282 0.081644826 -0.008186029 0.089724691 0.027664212 0.031449276 0.061444165 -0.036273602 -0.069335647 -0.018096620 -0.072879909 -0.044087088 -0.012356717 0.005452066 0.002168164 -0.011996235 0.002898922 -0.004605420 -0.018868304 -0.037661426 0.061913181 -0.059789272 0.037876607 0.007014007 0.002594125 -0.001282431 -0.003771784 0.002280633 0.000477775 0.003616513 -0.003901966 -0.004408895 -0.003517105 -0.004704897 0.009338842 0.002562180 0.000132237 0.004253890 0.006406844 0.001251709 0.007477536 -0.005432416 0.015455674 0.001015694 -0.007704749 0.013786370 -0.001780092 0.006842076 -0.010314182 -0.004281678 0.007053770 -0.007835646 -0.004259487 -0.009017047 0.000452694 0.008824750 -0.011079008 0.006217706 -0.010092977 -0.004767572 -0.003213060 -0.005506257 0.003432614 -0.007791227 0.009309126 0.004498000 -0.011255890 -0.003269734 0.010075115 -0.012866932 0.004599089 -0.004871332 0.005484067 -0.003097989 0.003801273 -0.007133567 0.005791772 0.001693256 -0.021458104 -0.003589912 0.004427685 -0.012173209 -0.004698624 -0.016987351 -0.001724742 -0.001138665 0.001750104 -0.001951578 0.000910077 -0.000155432 -0.002093849 -0.000595198 -0.000058602 -0.000605956 0.001385571 -0.001367276 0.001159363 -0.001431665 0.001540356 -0.000243637 0.001163691 0.001158669 0.002187291 -0.000217320 -0.002116970 -0.000734799 -0.001370959 -0.001260821 -0.001434708 -0.004211620 -0.004586201 0.001947419 -0.003260575 0.000112351 -0.001339509 -0.003400987 0.003940037 0.002655921 -0.001363087 0.000754553 -0.006324914 -0.001777885 0.006641255 -0.004623457 0.000932467 -0.003666434 0.001329723 -0.002189318 0.002648269 -0.000505034 0.004480292 0.004210097 -0.001041762 -0.001359044 0.002173916 0.000532895 -0.002203313 -0.001937337 0.001566936 0.000485890 -0.000369285 0.001376830 -0.000061160 0.001512507 0.089724691 0.019363068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2212.12403878010 -2212.12405048511 -0.000011705009 -2212.12404925569 0.000001229419 -2212.12405057850 -0.000001322804 -2212.12405063962 -0.000000061119 -2212.12405067009 -0.000000030478 -2212.12405067310 -0.000000003002 -2212.12405067321 -0.000000000117 -2212.12405067339 -0.000000000176 -2212.12405067339 -0.000000000004 -2212.12405067 10 2.203533934665e+03 -1.158803585010e+04 3.978401080530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725109 -100.724299 -18.813976 -18.810220 -18.807037 -18.803950 -14.223156 -14.217187 -14.017964 -14.008198 -10.004864 -10.001748 -9.995391 -9.989954 -9.964671 -9.952845 -9.952525 -9.950958 -9.949525 -9.948118 -9.944403 -9.944344 -9.941426 -9.938897 -9.937043 -9.928442 -9.905700 -9.900084 -9.893958 -9.893714 -9.203931 -9.203153 -7.030303 -7.029437 -7.016053 -7.015351 -7.014834 -7.014091 -1.121749 -1.115378 -0.965513 -0.959338 -0.867201 -0.857196 -0.846142 -0.841291 -0.793677 -0.789400 -0.759951 -0.752064 -0.736643 -0.719165 -0.709126 -0.692453 -0.659917 -0.653957 -0.645363 -0.617565 -0.597856 -0.584540 -0.576183 -0.566587 -0.542895 -0.529581 -0.518130 -0.505154 -0.499696 -0.485519 -0.479809 -0.476897 -0.470691 -0.465219 -0.461360 -0.459618 -0.448882 -0.441267 -0.437901 -0.431400 -0.428003 -0.423749 -0.419441 -0.416919 -0.408099 -0.404750 -0.392343 -0.383290 -0.379273 -0.375616 -0.368789 -0.365104 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2.950597 2.893322 2.982416 2.974873 3.008773 2.888606 2.941936 2.991813 2.990811 2.793485 2.900634 2.747892 3.034663 2.846007 2.859051 2.759181 2.645966 2.991959 2.807305 3.008493 3.442363 2.954115 2.942054 2.872812 2.726028 2.870608 2.846152 3.148129 2.881849 3.690090 2.849381 3.188787 2.972707 3.094818 3.583152 3.905314 3.869821 4.772081 4.701424 5.282455 5.269973 16.516476 16.514948 16.578770 16.579402 16.508957 16.509157 34.873401 34.877198 57.409363 57.409881 57.418505 57.413192 57.412939 57.407929 57.409617 57.406656 57.401865 57.401856 57.401589 57.393581 57.390566 57.392510 57.384447 57.373443 57.398471 57.396814 57.384314 57.386405 80.066842 80.066155 80.067815 80.067682 105.851258 105.851573 105.838801 105.839519 561.955777 561.967389 2.203533934665D+03 PT25121.600S 2018-02-20T01:05:19.000+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 49 50 Cl Cl O O O O N N N 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 0.101342 0.081364 -0.201928 -0.148555 -0.134109 -0.178069 -0.031730 -0.045453 0.007394 0.005299 -0.351859 -0.384584 -0.416865 -0.401738 -0.445320 -0.447310 -0.345132 -0.336783 0.462126 0.484003 -0.474584 -0.463901 -0.398162 -0.404969 0.504363 0.499633 -0.207021 -0.193049 -0.335990 -0.390194 0.212986 0.201078 0.195084 0.228084 0.213319 0.198532 0.217361 0.192791 0.234108 0.187543 0.222342 0.193711 0.221529 0.238723 0.287840 0.289639 0.245346 0.286227 0.263959 0.261580 0.00000 -18.80395 -14.22316 -14.21719 -14.01796 -14.00820 -10.00486 -10.00175 -9.99539 -9.98995 -9.96467 -9.95284 -9.95252 -9.95096 -9.94953 -9.94812 -9.94440 -9.94434 -9.94143 -9.93890 -9.93704 -9.92844 -9.90570 -9.90008 -9.89396 -9.89371 -9.20393 -9.20315 -7.03030 -7.02944 -7.01605 -7.01535 -7.01483 -7.01409 -1.12175 -1.11538 -0.96551 -0.95934 -0.86720 -0.85720 -0.84614 -0.84129 -0.79368 -0.78940 -0.75995 -0.75206 -0.73664 -0.71917 -0.70913 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-0.00415 -0.05311 -0.02142 -0.07057 -0.05354 0.02999 -0.00546 0.00328 -0.00713 -0.01842 0.01269 0.03344 -0.05690 -0.01084 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74385 1.22398 0.97510 1.00948 1.09857 0.92122 1.78430 1.80193 1.80076 0.22872 0.22725 0.22716 0.68921 0.91428 0.90138 0.59467 0.92411 0.88803 0.74385 1.22399 0.97501 1.00965 1.09712 0.92005 1.79291 1.80253 1.79163 0.22785 0.22730 0.22817 0.80048 0.92094 0.78223 0.74756 0.94181 0.73534 1.13274 0.85885 0.98686 0.93836 1.07695 0.90345 1.31039 0.36295 0.20804 0.44401 1.13279 0.85877 0.99541 0.92940 0.95064 1.27685 1.05045 0.21730 0.40668 0.35221 1.13279 0.85877 0.99631 0.92922 0.98242 1.27266 1.02201 0.29917 0.39584 0.27224 1.13275 0.85883 0.98808 0.94003 1.34814 0.92288 1.01667 0.44067 0.22053 0.33762 1.15979 0.83031 0.88411 0.76858 0.91520 0.98881 0.99543 0.05626 0.16765 0.28068 1.15980 0.83030 0.88386 0.77412 0.91549 0.99465 0.98606 0.00906 0.25758 0.24242 1.15966 0.83047 0.89235 0.65721 0.96304 0.96199 0.98330 0.24440 0.12493 0.17848 1.15966 0.83049 0.89272 0.65378 0.97659 0.96616 0.96565 0.12497 0.14400 0.28255 1.17429 0.81427 0.72349 0.62259 0.92834 0.85046 0.87954 0.18323 0.03897 0.14520 1.17429 0.81427 0.72352 0.62122 0.92061 0.85394 0.88235 0.18731 0.04672 0.15695 1.17432 0.81421 0.72586 0.63170 0.87392 0.89918 0.87627 0.14378 0.14436 0.11782 1.17432 0.81421 0.72569 0.62781 0.86203 0.89801 0.89019 0.12236 0.13616 0.14024 1.17433 0.81421 0.73608 0.64840 0.80978 0.94580 0.88056 0.07282 0.21470 0.14121 1.17434 0.81420 0.73601 0.65058 0.83656 0.94204 0.85624 0.05817 0.23467 0.13619 1.17445 0.81400 0.77127 0.52553 0.87107 0.85472 0.85169 0.09175 0.15916 0.23034 1.17446 0.81399 0.77351 0.52763 0.86656 0.84453 0.86349 0.05666 0.21157 0.19867 1.17436 0.81392 0.75940 0.42358 0.88638 0.86279 0.85940 -0.07090 -0.10489 -0.09232 1.17437 0.81390 0.75979 0.43005 0.89087 0.85157 0.86336 -0.11540 -0.09183 -0.06031 1.17436 0.81385 0.75574 0.59764 0.88810 0.87687 0.85150 0.15058 0.19583 0.16966 1.17436 0.81381 0.75564 0.61095 0.87240 0.86574 0.87935 0.12717 0.17957 0.19514 1.17441 0.81400 0.75608 0.57377 0.88212 0.85542 0.86561 0.12685 0.14894 0.20019 1.17441 0.81396 0.75809 0.57822 0.91370 0.84513 0.84129 0.17081 0.17640 0.13103 1.17435 0.81389 0.76357 0.33984 0.91919 0.85017 0.81224 -0.21700 -0.05881 0.03652 1.17434 0.81390 0.76103 0.35140 0.83370 0.84319 0.90636 -0.03995 -0.01066 -0.14788 1.17438 0.81406 0.75520 0.52338 0.90308 0.86848 0.84573 0.08645 0.16381 0.05121 1.17438 0.81406 0.75428 0.52514 0.87200 0.85325 0.89232 -0.03347 0.15916 0.17717 1.17446 0.81391 0.74365 0.72564 0.78846 0.87723 0.87497 -0.00574 0.15982 0.17211 1.17447 0.81391 0.74303 0.72237 0.83927 0.87757 0.82126 0.10176 0.16979 0.06204 0.51366 0.26772 0.51412 0.28693 0.51440 0.29512 0.51456 0.26447 0.51349 0.27313 0.51227 0.29414 0.51277 0.27066 0.51254 0.29523 0.51142 0.25416 0.51381 0.30238 0.51138 0.26150 0.51401 0.29655 0.51213 0.27689 0.51063 0.26759 0.50269 0.19422 0.49982 0.19303 0.51279 0.24424 0.50801 0.20395 0.50977 0.22524 0.50997 0.22672 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 Cl Cl O O O O N N N 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 0.045990 0.031581 -0.222596 -0.170504 -0.161422 -0.206186 -0.046821 -0.053339 0.004173 0.003426 -0.360372 -0.381197 -0.401420 -0.391023 -0.437885 -0.438992 -0.343981 -0.331076 0.488255 0.483617 -0.474128 -0.474130 -0.397397 -0.403036 0.566042 0.514556 -0.185789 -0.188258 -0.324513 -0.325483 0.218624 0.198956 0.190480 0.220964 0.213376 0.193589 0.216575 0.192229 0.234420 0.183809 0.227126 0.189436 0.210988 0.221788 0.303084 0.307149 0.242969 0.288045 0.264990 0.263314 0.00000 -2.99058662e+00 -7.82521222e-01 1.49739343e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6013 -1.9890 3.8060 8.7305 -198.0711 -169.5038 -193.3044 -1.3807 2.6923 -9.5888 -11.1114 17.4560 -6.3446 -1.3807 2.6923 -9.5888 -188.3897 -52.9878 -2.6178 -12.6500 -15.3178 -27.6070 -56.6590 23.7332 39.1802 -4.8403 -9534.7417 -7086.9095 -3280.6536 471.0519 -345.8629 516.9689 -1018.5672 -143.8228 -983.0966 -2795.9592 -2116.9453 -1664.7940 -440.1109 -46.5130 231.9110 0 -2212.1240507 4.104E-9 1.434E-5 -8.2610259,12.9780931,-4.7170672,-1.0265336,2.0016447,-7.1290502 C01 [X(C20H20Cl2N4O4)] -2.9905866 -0.7825212 1.4973934 @ 0.000018574 0.000004097 0.000000566 -0.000005025 0.000022141 0.000021307 -0.000015262 -0.000013217 0.000012023 0.000009167 -0.000021129 -0.000011228 -0.000003745 -0.000018171 -0.000004453 0.000015788 -0.000014821 -0.000002732 -0.000025786 0.000009952 0.000008421 0.000004367 0.000002038 0.000002120 0.000011524 0.000034004 0.000000051 -0.000016793 0.000018166 -0.000025169 0.000000376 -0.000007694 0.000011369 -0.000000495 0.000022319 -0.000005995 -0.000025667 0.000006915 -0.000013524 -0.000005707 -0.000030932 0.000026676 0.000044139 -0.000008796 0.000013327 -0.000002707 0.000008825 -0.000031098 0.000012040 -0.000023590 -0.000012468 -0.000023879 -0.000031787 -0.000005036 0.000004706 0.000009381 0.000002221 0.000018065 -0.000009140 -0.000012722 0.000042046 -0.000003771 -0.000004345 -0.000037507 0.000014860 0.000006127 -0.000018737 0.000008556 0.000021110 0.000003258 0.000012742 0.000003953 -0.000025934 0.000018821 -0.000020135 0.000026826 -0.000017953 -0.000000623 0.000022047 0.000010484 -0.000022131 -0.000005383 -0.000002135 -0.000006298 -0.000008535 -0.000031591 0.000043121 -0.000010739 0.000020458 -0.000009129 -0.000005587 0.000002557 0.000003005 -0.000000083 -0.000012495 -0.000001665 0.000003335 0.000001337 -0.000004547 0.000003615 -0.000014501 0.000013162 0.000001402 -0.000000848 0.000007817 -0.000001633 0.000004629 -0.000001370 0.000000221 -0.000007054 -0.000010531 -0.000009851 0.000003884 -0.000015262 -0.000002987 0.000001689 0.000006725 0.000000549 0.000003087 -0.000000593 -0.000000827 -0.000000568 0.000000616 -0.000007497 0.000000522 0.000014539 0.000008915 0.000004966 0.000010179 0.000007917 0.000014342 0.000002842 -0.000012852 -0.000006550 -0.000002600 0.000009555 0.000013488 0.000002179 0.000002933 -0.000000769 0.000001160 -0.000000607 0.000000258 -0.000003714 0.000000614 -0.000002202 -0.000001721 0.000001847 0.000005196 -0.000005528 431.1443999999997 AuxInfo=1/0/N:11,12,13,14,23,24,27,28,15,16,21,22,17,18,19,20,29,30,25,26,1,2,7,8,9,10,3,5,4,6/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1,29.1,30.1/rA:50ClClO1O1O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;;s11;s11;s12;s7s13;s8s14;s7;s8;s17;s18;s19;s20;s19;s20;s9s21;s10s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000260241 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H20Cl2N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 431.1443999999997 0 1 AuxInfo=1/0/N:11,12,13,14,23,24,27,28,15,16,21,22,17,18,19,20,29,30,25,26,1,2,7,8,9,10,3,5,4,6/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1,29.1,30.1/rA:50ClClO1O1O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;;s11;s11;s12;s7s13;s8s14;s7;s8;s17;s18;s19;s20;s19;s20;s9s21;s10s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8939.inp" -scrdir="/scratch/" chk=000260241-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 000260241 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 35 35 16 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000055 0.064397 0.024194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.965761e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3193.9768393700 356 824 356 117 117 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.1443999999997 AuxInfo=1/0/N:11,12,13,14,23,24,27,28,15,16,21,22,17,18,19,20,29,30,25,26,1,2,7,8,9,10,3,5,4,6/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1,29.1,30.1/rA:50ClClO1O1O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;;s11;s11;s12;s7s13;s8s14;s7;s8;s17;s18;s19;s20;s19;s20;s9s21;s10s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.327320 0.000000 4.438099 7.099238 0.000000 5.778019 2.958313 5.256589 0.000000 2.960829 8.510144 2.276735 6.101663 0.000000 4.013943 4.439592 3.464292 2.279388 4.251988 0.000000 6.911665 7.810105 4.946909 7.470265 6.311215 5.622375 0.000000 9.100192 6.898378 5.112997 7.194806 7.365689 6.333484 4.774899 0.000000 3.245749 7.595221 1.297936 5.462552 1.282773 3.438754 5.143706 6.250347 0.000000 5.239979 3.250379 4.206148 1.285108 5.300464 1.295269 6.215293 6.148308 4.478759 0.000000 9.272739 9.416012 6.103529 9.393752 7.809412 7.777028 3.056244 3.820394 6.731389 8.139106 0.000000 10.098835 8.901966 6.675423 9.312432 8.633952 8.008609 3.853067 3.057954 7.485324 8.126303 1.547172 0.000000 9.172529 9.660033 6.677628 9.665967 8.153778 7.939206 2.485907 5.003034 7.064891 8.406074 1.547961 2.590379 0.000000 10.609725 9.119301 6.729995 9.506364 8.798290 8.373719 5.030678 2.483989 7.721882 8.378098 2.597923 1.547042 3.980182 0.000000 8.360415 8.488284 6.286136 8.574262 7.749418 6.900420 1.474690 4.990859 6.581496 7.347290 2.599534 3.215632 1.549972 4.658710 0.000000 9.644313 8.349079 5.511250 8.442169 7.643633 7.358468 5.008300 1.476178 6.617619 7.344247 3.198427 2.599443 4.646482 1.549341 5.087563 0.000000 6.128175 7.831902 5.078944 7.257392 6.053315 5.295548 1.302623 5.871916 4.962812 6.054221 4.307921 5.147754 3.542802 6.324153 2.402292 6.212727 0.000000 7.842843 6.129648 3.930778 6.053101 6.196361 5.063373 4.264914 1.303728 5.055927 4.956006 4.128224 3.761025 5.118525 3.535435 4.846371 2.396673 5.179657 0.000000 4.648523 7.532136 4.161238 6.431324 4.782601 4.289793 2.429662 6.258948 3.772130 5.265072 5.269956 6.140743 4.777022 7.102550 3.786933 6.682997 1.480232 5.315470 0.000000 7.517273 4.649799 4.115018 4.790490 6.295116 4.160505 4.676296 2.431794 5.136700 3.776647 5.257823 4.812879 5.983354 4.772688 5.349775 3.784666 5.340997 1.480295 5.332216 0.000000 4.143044 7.298120 2.765508 5.892192 3.566281 3.670452 2.881128 5.611859 2.454063 4.686628 5.167697 6.014754 5.086949 6.698304 4.355306 6.006804 2.511925 4.547125 1.413095 4.664748 0.000000 6.257938 4.151098 3.323894 3.577434 5.294509 2.767602 4.760253 3.693206 4.173521 2.461865 5.995891 5.842397 6.538024 5.948366 5.734873 4.891819 5.102956 2.497698 4.731123 1.411952 3.971889 0.000000 4.077648 7.858027 4.984274 6.559920 5.073237 4.474340 3.709938 7.586630 4.292682 5.553260 6.633231 7.505335 5.996418 8.507104 4.922711 8.080833 2.522643 6.583319 1.419227 6.411856 2.435500 5.614193 0.000000 8.650869 4.079874 5.502199 5.084195 7.638987 4.986514 5.535319 2.910894 6.489302 4.301627 5.976865 5.205794 6.649437 5.134042 5.945683 4.386953 6.212942 2.534237 6.369446 1.422549 5.894246 2.441830 7.375702 0.000000 2.847329 7.409548 2.372920 5.477501 2.386479 3.219125 4.286587 6.477331 1.482513 4.417269 6.442778 7.270470 6.457994 7.797873 5.761015 6.917078 3.805902 5.295496 2.451154 5.261451 1.406489 4.280691 2.812304 6.528034 0.000000 6.330987 2.849962 4.286212 2.389086 5.915536 2.371308 5.668076 4.882074 4.903152 1.485099 7.220503 6.992130 7.611159 7.168723 6.617500 6.187644 5.792665 3.800393 5.329105 2.452773 4.761494 1.412845 5.930795 2.818525 4.878192 0.000000 2.749674 7.944359 4.777873 6.173362 4.330238 4.097842 4.885225 8.244919 3.823577 5.312613 7.673521 8.546679 7.202068 9.398985 6.203862 8.779449 3.816026 7.117412 2.458096 6.850668 2.815866 5.827393 1.408876 7.881866 2.437987 6.011525 0.000000 8.701624 2.754498 6.129593 4.337916 8.080279 4.777978 6.320721 4.314632 6.978210 3.830693 7.193100 6.458271 7.693978 6.500047 6.787384 5.790248 6.779018 3.819110 6.815749 2.455211 6.445106 2.819889 7.610579 1.405166 6.929420 2.441915 8.012289 0.000000 1.801158 7.735965 3.643141 5.626765 2.950745 3.466688 5.131215 7.771550 2.553940 4.758052 7.606275 8.459759 7.413438 9.100617 6.570294 8.280991 4.330294 6.571822 2.850097 6.355395 2.454197 5.243319 2.447979 7.512711 1.420323 5.529388 1.410702 7.710249 0.000000 7.643725 1.807253 5.633995 2.952209 7.330713 3.638713 6.392222 5.140663 6.307494 2.555392 7.756613 7.266202 8.140977 7.413505 7.104175 6.574189 6.602028 4.325591 6.364602 2.845485 5.970113 2.454866 6.959317 2.448009 6.223406 1.417213 7.163318 1.414410 6.828100 0.000000 8.305625 8.868288 5.012666 8.576244 6.726817 6.887505 2.668993 3.417743 5.657689 7.311608 1.106325 2.191393 2.166725 2.882100 2.791496 2.902156 3.878537 3.437559 4.582570 4.605599 4.260330 5.196543 5.985538 5.533236 5.464241 6.481140 6.899666 6.743521 6.693787 7.167567 0.000000 9.911332 10.437675 6.657508 10.324653 8.257939 8.666128 3.988976 4.456530 7.279600 9.067501 1.109218 2.175057 2.174449 2.793435 3.532061 3.499293 5.169519 4.877019 6.070281 6.136015 5.895854 6.888653 7.416007 6.885288 7.101289 8.170287 8.413275 8.156359 8.289743 8.743455 1.780225 0.000000 11.038692 9.609367 7.756538 10.222407 9.675791 8.958361 4.494094 4.006405 8.523594 9.052723 2.174732 1.109653 2.781727 2.171507 3.528014 3.532990 5.741268 4.799200 6.885723 5.755138 6.917708 6.817163 8.199326 5.977174 8.223144 7.891805 9.329226 7.166643 9.355120 8.052574 3.096202 2.543313 0.000000 9.651452 7.881284 6.375122 8.452417 8.397034 7.264859 3.470328 2.695741 7.182818 7.295899 2.191788 1.107439 2.869062 2.167053 2.916072 2.817188 4.710352 3.253617 5.690281 4.041017 5.627762 5.079918 7.012126 4.309955 6.883916 6.118576 8.054746 5.484133 8.015065 6.298307 2.530661 3.097183 1.777083 0.000000 8.928580 10.351512 6.711973 10.088424 7.928574 8.198437 2.727676 5.776994 6.942995 8.813010 2.186215 3.531292 1.107404 4.769722 2.171243 5.307661 3.530851 5.768274 4.652360 6.671936 4.991112 7.070101 5.789746 7.480422 6.301973 8.165847 6.960354 8.510771 7.192595 8.833919 2.544823 2.437302 3.750277 3.900818 0.000000 10.218119 10.283245 7.757587 10.526328 9.262053 8.889551 3.424404 5.592395 8.166157 9.288101 2.184667 2.787254 1.109297 4.222721 2.164917 5.190355 4.396928 5.891835 5.732905 6.731462 6.147791 7.398300 6.878976 7.227228 7.531784 8.420408 8.145035 8.256867 8.443507 8.817209 3.085434 2.559409 2.518038 3.152631 1.781846 0.000000 11.387277 9.057845 7.489221 9.760542 9.637978 8.851289 5.782566 2.705410 8.534643 8.704278 3.535231 2.178334 4.760500 1.106953 5.301092 2.163546 7.062363 3.936735 7.880819 4.978433 7.518382 6.283193 9.260621 5.035233 8.610732 7.389097 10.167478 6.353625 9.892597 7.427594 3.896407 3.777757 2.447266 2.508315 5.652092 4.840497 0.000000 11.184681 10.187612 7.262521 10.447409 9.220470 9.222844 5.645234 3.424815 8.225077 9.302222 2.830923 2.189165 4.253278 1.108796 5.227710 2.167687 6.936514 4.421710 7.717258 5.753633 7.285083 6.871856 9.130429 6.193148 8.363662 8.145838 10.015691 7.573439 9.688823 8.460564 3.217496 2.571036 2.538849 3.090321 4.879271 4.411207 1.783949 0.000000 8.799225 7.835596 6.497916 8.261948 8.171868 6.825566 2.091073 4.462192 6.941493 7.079398 2.807739 2.845345 2.177177 4.273349 1.107961 4.761949 3.049912 4.440112 4.345388 4.814219 4.820319 5.373123 5.479190 5.186482 6.197136 6.183296 6.722113 6.007873 7.043103 6.474538 3.075314 3.845567 3.114475 2.239362 3.083018 2.523700 4.721995 5.009654 0.000000 8.680273 8.996124 7.111364 9.133586 8.387980 7.450094 2.164483 6.066024 7.257219 7.943789 3.549440 4.161879 2.195329 5.662768 1.115420 6.185473 2.552478 5.900922 4.031888 6.279078 4.893956 6.566033 4.922250 6.796706 6.268961 7.313404 6.294149 7.507083 6.881666 7.757961 3.834835 4.356326 4.265634 3.870607 2.535892 2.445786 6.247864 6.185766 1.794007 0.000000 10.338706 8.822638 6.040812 8.930541 8.156137 8.011109 6.100077 2.092311 7.221211 7.911391 4.184790 3.529315 5.678846 2.165719 6.189130 1.108365 7.286472 3.053815 7.679109 4.353106 6.901223 5.480441 9.065344 4.842167 7.693874 6.739997 9.683107 6.227702 9.082995 7.067395 3.918744 4.303336 4.324882 3.808330 6.304791 6.164833 2.451506 2.460798 5.843752 7.282756 0.000000 8.947051 8.668329 4.817081 8.394042 6.823967 7.074119 4.621058 2.165693 5.859357 7.242524 2.915778 2.899202 4.370152 2.206098 4.899371 1.114469 5.769083 2.541754 6.120424 4.021395 5.346885 4.872647 7.520396 4.918108 6.210503 6.254696 8.159890 6.283528 7.601479 6.865683 2.339532 3.109641 3.913881 3.233437 4.827080 5.076751 3.098933 2.513534 4.812354 6.002820 1.793500 0.000000 6.677112 8.327227 6.138640 7.908941 6.957633 6.027602 2.121119 6.774162 5.925321 6.769995 4.943577 5.750950 3.883941 7.061631 2.654111 7.118122 1.113215 6.158374 2.206531 6.240474 3.481042 6.012352 2.705122 6.974129 4.655533 6.557117 4.110660 7.436361 4.920505 7.254946 4.708733 5.777743 6.175071 5.304747 3.822936 4.533695 7.745470 7.659902 3.318089 2.308115 8.211921 6.733346 0.000000 7.098978 6.691408 3.016835 6.128182 5.250517 4.811991 3.960930 2.121775 4.142824 4.965733 3.971209 4.020976 4.951279 3.869599 4.773123 2.643533 4.801511 1.112000 4.760132 2.203691 3.808540 2.666195 6.046122 3.497726 4.488780 4.076976 6.495024 4.658171 5.842269 4.901553 3.059038 4.628714 5.121731 3.702541 5.406007 5.859679 4.514218 4.576374 4.621248 5.831397 3.323344 2.290276 5.862687 0.000000 5.018126 7.324177 2.456582 6.134724 3.830637 4.053998 2.553009 4.644831 2.640274 4.875915 4.298505 5.110205 4.477515 5.678216 3.955180 4.941964 2.714265 3.645123 2.166650 4.028256 1.093433 3.600138 3.425310 5.323167 2.172335 4.655937 3.909290 6.079264 3.445261 5.811834 3.314220 5.004901 6.073677 4.798101 4.477395 5.565057 6.525272 6.244414 4.353775 4.703140 5.828748 4.255232 3.810456 2.832005 0.000000 5.395066 5.014025 2.245335 3.817671 4.218426 2.439242 4.514944 4.021374 3.088008 2.624399 5.863861 5.980447 6.396848 6.107307 5.680649 4.972422 4.764705 2.721258 4.167890 2.185279 3.177527 1.095973 5.054919 3.443968 3.325928 2.165011 5.142334 3.915660 4.393318 3.438428 4.934735 6.682467 7.013820 5.355174 6.770154 7.356717 6.612604 6.921930 5.528131 6.517129 5.583118 4.705545 5.754357 2.417618 2.829485 0.000000 4.916437 8.290413 6.053204 7.237562 6.149565 5.297358 4.041077 8.249263 5.388881 6.288171 7.027985 7.881848 6.174881 9.018345 5.013312 8.748220 2.745457 7.327143 2.183786 7.121320 3.432758 6.403020 1.096277 7.960856 3.908543 6.627862 2.167962 8.132952 3.435127 7.519739 6.523459 7.823848 8.457901 7.368354 5.959014 6.934386 9.734134 9.646666 5.581642 4.768814 9.776421 8.245042 2.461602 6.879097 4.335706 5.960340 0.000000 9.614640 4.936115 6.243657 6.163111 8.453703 6.047174 5.847920 2.583392 7.293987 5.395212 5.781587 4.771334 6.555969 4.555059 6.018367 3.994669 6.686135 2.734135 7.030630 2.167771 6.598440 3.424673 8.124944 1.094390 7.350034 3.912744 8.738022 2.182435 8.402375 3.446285 5.501436 6.627777 5.435917 3.927134 7.472832 7.005950 4.259475 5.616831 5.165850 6.893608 4.359630 4.738904 7.415515 3.828386 5.917857 4.339273 8.665617 0.000000 2.838670 8.419528 5.738737 6.590204 5.033521 4.710652 5.849692 9.291105 4.710890 5.891586 8.701913 9.573737 8.144808 10.463760 7.099124 9.860587 4.698999 8.152900 3.450672 7.798886 3.909149 6.717804 2.178796 8.765153 3.426042 6.739948 1.093460 8.775897 2.162955 7.836646 7.960487 9.442110 10.322890 9.056978 7.874110 9.045317 11.216338 11.088949 7.615701 7.074756 10.765366 9.252147 4.804816 7.558891 5.002539 6.077398 2.501980 9.652563 0.000000 9.698096 2.838432 7.221917 5.035950 9.165466 5.737400 7.133136 4.991769 8.067650 4.715302 7.885828 6.999139 8.357454 7.022012 7.443600 6.453748 7.606572 4.708027 7.743784 3.450230 7.466595 3.913600 8.502314 2.176899 7.984164 3.428041 8.946983 1.093825 8.718267 2.165395 7.547157 8.847117 7.589108 6.003982 9.241197 8.812338 6.717140 8.106024 6.567498 8.104558 6.827798 7.069721 8.177601 5.629974 7.107699 5.009303 8.943876 2.529185 9.668047 0.000000 C20H20Cl2N4O4 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 0 431.1443999999997 AuxInfo=1/0/N:11,12,13,14,23,24,27,28,15,16,21,22,17,18,19,20,29,30,25,26,1,2,7,8,9,10,3,5,4,6/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1,29.1,30.1/rA:50ClClO1O1O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5;s4s6;;s11;s11;s12;s7s13;s8s14;s7;s8;s17;s18;s19;s20;s19;s20;s9s21;s10s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1292038 0.1060551 0.0724468 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= 26106 NPrTT= 132016 LenC2= 21173 LenP2D= 62814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 5.13D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 337 337 338 338 338 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2211.35335792007 -2209.15958959135 2.193768328721 -2210.55311183582 -1.393522244471 -2207.60732581345 2.945786022370 -2212.03520614992 -4.427880336467 -2211.85959660236 0.175609547552 -2211.99779154524 -0.138194942872 -2212.11660219875 -0.118810653516 -2212.12223207002 -0.005629871267 -2212.12261368441 -0.000381614394 -2212.12355489312 -0.000941208704 -2212.12360792294 -0.000053029821 -2212.12361817830 -0.000010255366 -2212.12397743206 -0.000359253760 -2212.12397683827 0.000000593792 -2212.12397819836 -0.000001360085 -2212.12398886754 -0.000010669189 -2212.12399165645 -0.000002788907 -2212.12399232561 -0.000000669163 -2212.12399233899 -0.000000013380 -2212.12399233906 -0.000000000069 -2212.12399233993 -0.000000000865 -2212.12399233998 -0.000000000052 -2212.12399234 23 2.203534164826e+03 -1.158803596758e+04 3.978400971040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403714 IEndB= 403714 NGot= 939524096 MDV= 939264115 LenX= 939264115 LenY= 939136938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 1.16D+03 1.45D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 1.15D+03 1.21D+01. 150 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 2.95D+00 2.48D-01. 150 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 5.04D-03 7.81D-03. 108 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 1.31D-06 7.62D-05. 23 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 1.27D-10 9.50D-07. 3 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 3.28D-14 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 734 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.933 -9.949 255.572 7.064 -12.280 238.198 861.615 20.174 501.192 13.107 -44.889 466.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12259S 2018-02-20T02:01:28.000+01:00 -100.72511 -100.72431 -18.81397 -18.81021 -18.80705 -18.80397 -14.22316 -14.21719 -14.01794 -14.00820 -10.00486 -10.00175 -9.99539 -9.98995 -9.96466 -9.95284 -9.95252 -9.95095 -9.94952 -9.94811 -9.94441 -9.94436 -9.94144 -9.93891 -9.93703 -9.92844 -9.90570 -9.90007 -9.89395 -9.89370 -9.20394 -9.20316 -7.03031 -7.02944 -7.01606 -7.01536 -7.01484 -7.01410 -1.12175 -1.11538 -0.96551 -0.95934 -0.86719 -0.85720 -0.84614 -0.84130 -0.79368 -0.78941 -0.75995 -0.75207 -0.73664 -0.71916 -0.70913 -0.69245 -0.65991 -0.65396 -0.64537 -0.61756 -0.59786 -0.58454 -0.57619 -0.56659 -0.54289 -0.52958 -0.51813 -0.50515 -0.49969 -0.48552 -0.47981 -0.47690 -0.47069 -0.46522 -0.46137 -0.45962 -0.44888 -0.44126 -0.43790 -0.43140 -0.42800 -0.42375 -0.41944 -0.41692 -0.40810 -0.40475 -0.39234 -0.38329 -0.37928 -0.37561 -0.36879 -0.36510 -0.35667 -0.34958 -0.34637 -0.33907 -0.33342 -0.32565 -0.32261 -0.31303 -0.29602 -0.29501 -0.29315 -0.29226 -0.28092 -0.27901 -0.27822 -0.27616 -0.27526 -0.26971 -0.26864 -0.26257 -0.25654 -0.24350 -0.23754 -0.23630 -0.23222 -0.22207 -0.21328 -0.14628 -0.14027 -0.10718 -0.09729 -0.06888 -0.06413 -0.03860 -0.03827 -0.02401 -0.01584 0.05013 0.06315 0.06649 0.06987 0.07345 0.08167 0.08289 0.09126 0.09563 0.10206 0.10329 0.10954 0.11293 0.11636 0.12558 0.12648 0.13249 0.13592 0.14441 0.14585 0.14752 0.15381 0.15930 0.16061 0.16365 0.16756 0.18022 0.18344 0.18540 0.18773 0.19151 0.19832 0.20210 0.20605 0.20930 0.21186 0.21403 0.21839 0.22238 0.22822 0.23183 0.24200 0.24921 0.25291 0.25483 0.26114 0.26826 0.27182 0.27328 0.28781 0.29109 0.29567 0.29985 0.30150 0.30617 0.31018 0.31435 0.31894 0.31908 0.32648 0.32716 0.33369 0.33570 0.34429 0.34775 0.35230 0.35411 0.35642 0.36301 0.36888 0.36944 0.37406 0.38024 0.38054 0.38374 0.38484 0.38836 0.39299 0.40554 0.40997 0.41318 0.41735 0.42728 0.43465 0.43982 0.44422 0.44636 0.45628 0.46125 0.46557 0.47628 0.47920 0.48444 0.49168 0.49327 0.50215 0.51349 0.52132 0.52684 0.53831 0.54026 0.54452 0.54710 0.55240 0.56081 0.57697 0.58144 0.59221 0.59977 0.60441 0.61466 0.62154 0.62617 0.63012 0.63664 0.64536 0.65469 0.65934 0.66749 0.67504 0.67784 0.68369 0.69341 0.70080 0.70225 0.70913 0.71894 0.72933 0.73398 0.74757 0.76018 0.77044 0.78550 0.80231 0.82042 0.82344 0.85316 0.86033 0.86402 0.87032 0.88165 0.88709 0.89928 0.90548 0.91064 0.91934 0.93141 0.93707 0.94235 0.95775 0.96757 0.98620 0.99875 0.99977 1.01222 1.02861 1.03854 1.06311 1.07767 1.08489 1.08998 1.10069 1.12257 1.12641 1.13375 1.13782 1.13984 1.15220 1.16843 1.17898 1.19331 1.19917 1.21444 1.23471 1.28130 1.30272 1.31658 1.33471 1.33694 1.35318 1.36556 1.39760 1.43586 1.44240 1.46262 1.50236 1.53885 1.57131 1.58288 1.73531 1.75061 5.86121 5.86191 5.89160 5.89211 5.90869 5.90974 8.81623 8.82530 22.24045 22.24883 22.47681 22.49853 22.50458 22.53180 22.53809 22.54751 22.58478 22.59262 22.60165 22.62930 22.63660 22.65087 22.66191 22.67100 22.67705 22.69179 22.75131 22.77303 31.32821 31.33902 31.51668 31.53223 41.44446 41.45111 41.53396 41.54559 217.72055 217.73042 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 Cl Cl O O O O N N N 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 0.046020 0.031524 -0.222587 -0.170514 -0.161420 -0.206198 -0.046867 -0.053368 0.004186 0.003430 -0.360247 -0.381059 -0.401474 -0.390791 -0.437774 -0.439081 -0.343985 -0.331013 0.488274 0.483773 -0.474057 -0.474118 -0.397356 -0.403320 0.565953 0.514582 -0.185798 -0.188336 -0.324648 -0.325350 0.218570 0.198926 0.190414 0.220884 0.213353 0.193588 0.216520 0.192159 0.234370 0.183816 0.227122 0.189461 0.211001 0.221734 0.303115 0.307162 0.242988 0.288130 0.264982 0.263329 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 27 28 29 30 Cl Cl O O O O N N N N C C C C C C C C C C C C C C C C C C C C 0.046020 0.031524 -0.222587 -0.170514 -0.161420 -0.206198 -0.046867 -0.053368 0.004186 0.003430 0.057249 0.030239 0.005466 0.017887 -0.019588 -0.022498 -0.132984 -0.109280 0.488274 0.483773 -0.170943 -0.166956 -0.154368 -0.115190 0.565953 0.514582 0.079184 0.074993 -0.324648 -0.325350 0.00000 2.44987701e+00 -1.25412162e+00 -2.05471464e+00 4.17932630e+02 -9.94864177e+00 2.55571648e+02 7.06359985e+00 -1.22803871e+01 2.38197502e+02 -8.7274 -3.5402 -1.9383 -0.0020 -0.0015 0.0010 14.2481 16.6170 23.2339 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 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