Gaussian 09 GINC-KIMIK2023 CBGUSER 000203460 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 443.1484999999997 0 1 AuxInfo=1/0/N:19,17,18,14,15,28,29,26,27,24,25,22,23,12,11,31,30,21,20,16,13,10,9,2,1,8,7,5,3,6,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:57ClClOOOOO1O1CCCCC3CCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s6;s3;s5s11;s3s7s9;s9;s9;s5s8s10;s10;s10;s11;s4;s6;s20;s20;s21;s21;s22;s23;s24;s25;s1s26s27;s2s28s29;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4855.inp" -scrdir="/scratch/" chk=000203460.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 000203460 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 35 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 11 13 9 20 12 16 10 21 13 16 13 14 15 16 17 18 12 19 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 22 23 24 25 26 50 27 51 28 52 29 53 30 54 30 55 31 56 31 57 1.7247 1.7253 1.4758 1.3613 1.4535 1.3792 1.4561 1.3751 1.4507 1.3886 1.2121 1.209 1.5561 1.5183 1.5217 1.5562 1.5162 1.5233 1.5341 1.5147 1.1161 1.1082 1.1041 1.0996 1.0983 1.1002 1.0963 1.1026 1.1031 1.098 1.106 1.0985 1.0971 1.1006 1.0991 1.0991 1.101 1.0964 1.3989 1.4133 1.3998 1.4073 1.3993 1.09 1.3893 1.0889 1.3964 1.0944 1.3935 1.0886 1.3944 1.0911 1.4026 1.091 1.3974 1.0906 1.3996 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 11 9 12 10 4 4 4 13 13 14 6 6 6 16 16 17 3 3 3 12 12 19 5 5 5 11 11 33 3 3 7 9 9 9 35 35 36 9 9 9 38 38 39 5 5 8 10 10 10 41 41 42 10 10 10 44 44 45 11 11 11 47 47 48 4 4 22 6 6 24 20 20 26 20 20 27 21 21 28 21 21 29 22 22 30 23 23 30 24 24 31 25 25 31 1 1 26 2 2 28 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 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 31 31 31 13 20 16 21 13 14 15 14 15 15 16 17 18 17 18 18 12 19 32 19 32 32 11 33 34 33 34 34 7 9 9 35 36 37 36 37 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120.4852 118.9566 120.5599 120.4831 119.1584 118.8236 122.018 118.9516 118.8439 122.2043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 13 13 13 11 11 20 20 20 9 9 16 16 16 12 12 21 21 21 10 10 4 4 14 14 15 15 4 4 4 13 13 13 15 15 15 4 4 4 13 13 13 14 14 14 6 6 17 17 18 18 6 6 6 16 16 16 18 18 18 6 6 6 16 16 16 17 17 17 3 3 3 19 19 19 32 32 32 3 3 3 12 12 12 32 32 32 4 4 23 23 4 4 22 22 6 6 25 25 6 6 24 24 20 20 50 50 20 20 51 51 21 21 52 52 21 21 53 53 22 22 54 54 23 23 55 55 24 24 56 56 25 25 57 57 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 21 21 21 21 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 29 29 29 29 11 11 11 13 13 9 9 9 20 20 12 12 12 16 16 10 10 10 21 21 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 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 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 12 19 32 7 9 13 14 15 22 23 11 33 34 8 10 16 17 18 24 25 3 7 3 7 3 7 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 5 8 5 8 5 8 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 5 33 34 5 33 34 5 33 34 47 48 49 47 48 49 47 48 49 26 50 26 50 27 51 27 51 28 52 28 52 29 53 29 53 30 54 30 54 30 55 30 55 31 56 31 56 31 57 31 57 1 27 1 27 1 26 1 26 2 29 2 29 2 28 2 28 100.6621 -139.8406 -18.9503 6.5477 -171.9963 -66.2905 56.0731 177.895 12.2033 -169.7334 98.633 -23.9668 -141.8586 7.0001 -170.1524 -88.9082 30.4376 153.5258 52.5588 -132.6664 -64.9062 116.6304 171.9208 -6.5426 46.0338 -132.4296 38.0498 157.5705 -82.2271 159.9133 -80.5659 39.6365 -76.6783 42.8424 163.0448 -73.0866 46.289 165.2741 171.1224 -69.5021 49.483 47.2594 166.6349 -74.38 -124.9246 58.1955 111.44 -65.44 -14.4702 168.6498 61.5265 -178.6537 -59.0329 -178.9185 -59.0986 60.5222 -54.3191 65.5007 -174.8785 -69.6818 49.3446 169.094 175.7633 -65.2103 54.5391 53.5773 172.6036 -67.647 -97.8273 23.6885 149.5914 148.9303 -89.5539 36.349 20.1135 141.6293 -92.4677 -58.8364 59.3389 179.3993 55.3172 173.4925 -66.4471 -176.7957 -58.6204 61.4401 177.8388 -1.9125 -0.0379 -179.7893 -178.0281 1.7563 0.1377 179.9221 174.6298 -3.4819 0.2961 -177.8156 -174.7746 4.4582 0.1156 179.3483 -0.0254 -179.9154 179.7326 -0.1574 -0.1705 179.9306 -179.9497 0.1514 -0.1839 -179.6651 177.9328 -1.5485 -0.6262 179.6048 -179.8445 0.3865 -179.9994 -0.0117 -0.11 179.8777 -179.9003 0.112 -0.0011 -179.9888 179.8138 -0.3414 -0.7059 179.1389 -179.4001 0.7549 0.3691 -179.4759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 342 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 57 57 57 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= 30381 NPrTT= 152252 LenC2= 23601 LenP2D= 69964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 6.49D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00235 0.00297 0.00340 0.00448 0.00486 0.00560 0.00578 0.00852 0.00961 0.01364 0.01615 0.01994 0.02022 0.02041 0.02064 0.02067 0.02081 0.02092 0.02101 0.02107 0.02116 0.02117 0.02124 0.02129 0.02130 0.02135 0.02138 0.02154 0.02167 0.03814 0.04054 0.04232 0.04595 0.04919 0.04967 0.05111 0.05420 0.05533 0.05552 0.05616 0.05674 0.05718 0.05752 0.05793 0.05823 0.05862 0.05903 0.05973 0.06122 0.06366 0.06575 0.07207 0.07512 0.08092 0.08713 0.09189 0.11663 0.14117 0.14503 0.15216 0.15668 0.15880 0.15958 0.15969 0.15997 0.15999 0.16000 0.16001 0.16001 0.16006 0.16007 0.16011 0.16019 0.16029 0.16048 0.16061 0.16072 0.16097 0.16115 0.16179 0.16201 0.16846 0.16893 0.17901 0.19409 0.19851 0.20381 0.21153 0.21982 0.22015 0.22943 0.23217 0.23888 0.24212 0.24816 0.24999 0.25013 0.25040 0.25252 0.25406 0.25752 0.26435 0.26592 0.27323 0.27986 0.28752 0.29068 0.30170 0.30545 0.30753 0.31093 0.31484 0.32000 0.32788 0.32870 0.33042 0.33125 0.33253 0.33412 0.33450 0.33573 0.33621 0.33728 0.33774 0.33853 0.33866 0.33891 0.33904 0.33937 0.34021 0.34087 0.34100 0.34482 0.34604 0.34679 0.34696 0.34737 0.34749 0.34898 0.34948 0.34993 0.36731 0.37435 0.40953 0.41386 0.41642 0.41694 0.44365 0.44551 0.45056 0.45370 0.45718 0.46074 0.46314 0.46501 0.46966 0.47704 0.49990 0.52803 0.56908 0.59426 0.60463 0.93293 0.99691 RFO step: Lambda=-4.89705814D-08. 1 2 0.00139687 0.00000071 0.00000031 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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-0.00009 -0.00001 3.45196 3.45198 2.84373 2.61579 2.82014 2.65463 2.81307 2.62124 2.82049 2.65656 2.36893 2.36656 2.93247 2.90841 2.91586 2.93194 2.90844 2.91560 2.90631 2.89392 2.08969 2.08714 2.08127 2.08417 2.08367 2.08073 2.08434 2.08074 2.08384 2.08416 2.08379 2.08075 2.08433 2.08061 2.08385 2.08670 2.08274 2.08745 2.68093 2.68119 2.68025 2.68095 2.67391 2.06494 2.66032 2.06707 2.67346 2.06457 2.66026 2.06709 2.65513 2.06712 2.66503 2.06684 2.65509 2.06708 2.66495 2.06679 2.06984 2.13328 2.06140 2.13342 1.94240 1.93625 1.80141 1.94198 1.88786 1.94902 1.94242 1.93735 1.80085 1.94118 1.88802 1.94911 1.90761 1.84067 1.88557 1.96195 1.90858 1.95648 1.94736 1.91925 1.81063 1.92902 1.92387 1.93079 2.16774 1.93790 2.17695 1.89699 1.91785 1.96757 1.90216 1.89682 1.88149 1.90400 1.91734 1.93176 1.90579 1.91231 1.89246 2.16265 1.93681 2.18309 1.89664 1.91829 1.96746 1.90186 1.89690 1.88171 1.90314 1.91627 1.93177 1.90643 1.91254 1.89354 1.94055 1.92212 1.92186 1.88738 1.89660 1.89429 2.20617 1.98633 2.09059 2.20540 1.98650 2.09119 2.08891 2.13085 2.06342 2.10387 2.07005 2.10925 2.08874 2.13063 2.06381 2.10347 2.07044 2.10926 2.08790 2.09295 2.10232 2.07666 2.10227 2.10425 2.08784 2.09302 2.10232 2.07657 2.10216 2.10446 2.08364 2.08110 2.11844 2.08369 2.08093 2.11856 1.66641 -2.50382 -0.40878 -0.04024 3.13695 -0.97492 1.19744 -2.99599 0.07490 -3.08143 1.68137 -0.46556 -2.53094 -0.01266 -3.11772 -0.99197 1.18018 -3.01294 0.09257 -3.06491 -0.81040 2.36701 -2.97953 0.19788 1.15676 -1.94902 0.97516 3.05526 -1.12887 -3.13543 -1.05532 1.04373 -1.02401 1.05609 -3.12804 -1.13985 0.94864 3.03797 3.08371 -1.11099 0.97834 0.94109 3.02958 -1.16427 -0.83938 2.33926 -3.00936 0.16928 1.12722 -1.97733 0.98874 3.06853 -1.11508 -3.12160 -1.04181 1.05777 -1.01047 1.06932 -3.11429 -1.13224 0.95586 3.04584 3.09150 -1.10359 0.98639 0.94972 3.03781 -1.15539 -1.63589 0.50546 2.64532 2.60977 -1.53207 0.60779 0.42496 2.56631 -1.57702 -1.12077 0.97094 3.05932 0.95638 3.04809 -1.14671 3.11474 -1.07674 1.01165 3.12145 -0.02175 -0.00462 3.13537 -3.12451 0.01205 0.00342 3.13998 3.12308 -0.01618 -0.00176 -3.14102 -3.12543 0.01111 0.00142 3.13796 0.00304 3.13990 -3.13701 -0.00015 -0.00063 3.14119 -3.13707 0.00475 0.00189 3.14044 3.14124 -0.00340 -0.00120 3.14013 -3.13762 0.00371 3.14078 -0.00024 0.00395 -3.13707 3.14119 -0.00098 -0.00063 3.14039 3.13980 -0.00171 0.00128 -3.14023 -3.14016 0.00135 0.00169 -3.13998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.004894 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.222065e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 11 13 9 20 12 16 10 21 13 16 13 14 15 16 17 18 12 19 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 22 23 24 25 26 50 27 51 28 52 29 53 30 54 30 55 31 56 31 57 1.8267 1.8267 1.5049 1.3842 1.4924 1.4048 1.4887 1.3871 1.4923 1.4058 1.2536 1.2524 1.5518 1.5391 1.543 1.5516 1.5391 1.5429 1.538 1.5314 1.1058 1.1045 1.1014 1.1029 1.1026 1.1011 1.103 1.1011 1.1027 1.1029 1.1027 1.1011 1.103 1.101 1.1027 1.1042 1.1021 1.1046 1.4187 1.4188 1.4184 1.4187 1.415 1.0927 1.4078 1.0938 1.4147 1.0925 1.4078 1.0938 1.405 1.0939 1.4103 1.0937 1.405 1.0939 1.4102 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 11 9 12 10 4 4 4 13 13 14 6 6 6 16 16 17 3 3 3 12 12 19 5 5 5 11 11 33 3 3 7 9 9 9 35 35 36 9 9 9 38 38 39 5 5 8 10 10 10 41 41 42 10 10 10 44 44 45 11 11 11 47 47 48 4 4 22 6 6 24 20 20 26 20 20 27 21 21 28 21 21 29 22 22 30 23 23 30 24 24 31 25 25 31 1 1 26 2 2 28 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 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 31 31 31 13 20 16 21 13 14 15 14 15 15 16 17 18 17 18 18 12 19 32 19 32 32 11 33 34 33 34 34 7 9 9 35 36 37 36 37 37 38 39 40 39 40 40 8 10 10 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 22 23 23 24 25 25 26 50 50 27 51 51 28 52 52 29 53 53 30 54 54 30 55 55 31 56 56 31 57 57 26 27 27 28 29 29 118.5943 122.226 118.1197 122.2423 111.2874 110.9415 103.2124 111.2697 108.1693 111.667 111.293 111.0125 103.1886 111.216 108.1702 111.6686 109.2957 105.4592 108.0365 112.4158 109.3512 112.1004 111.5713 109.9646 103.7361 110.5293 110.2302 110.6299 124.202 111.034 124.7297 108.6871 109.8825 112.7421 108.9819 108.6808 107.7995 109.0914 109.8551 110.6811 109.1932 109.5677 108.431 123.9174 110.9626 125.0836 108.6697 109.9066 112.7344 108.9647 108.6857 107.8124 109.0383 109.7971 110.6844 109.2314 109.5806 108.4891 111.1879 110.1291 110.1161 108.138 108.6656 108.5334 126.4047 113.8086 119.7813 126.36 113.8177 119.8163 119.6858 122.0898 118.2244 120.5434 118.6052 120.8507 119.6753 122.0789 118.2457 120.5195 118.6299 120.85 119.6284 119.9171 120.454 118.9835 120.4516 120.5649 119.6247 119.9238 120.4513 118.9789 120.4438 120.5773 119.384 119.2388 121.3772 119.3852 119.2294 121.3853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 13 13 13 11 11 20 20 20 9 9 16 16 16 12 12 21 21 21 10 10 4 4 14 14 15 15 4 4 4 13 13 13 15 15 15 4 4 4 13 13 13 14 14 14 6 6 17 17 18 18 6 6 6 16 16 16 18 18 18 6 6 6 16 16 16 17 17 17 3 3 3 19 19 19 32 32 32 3 3 3 12 12 12 32 32 32 4 4 23 23 4 4 22 22 6 6 25 25 6 6 24 24 20 20 50 50 20 20 51 51 21 21 52 52 21 21 53 53 22 22 54 54 23 23 55 55 24 24 56 56 25 25 57 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 21 21 21 21 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 29 29 29 11 11 11 13 13 9 9 9 20 20 12 12 12 16 16 10 10 10 21 21 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 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 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 12 19 32 7 9 13 14 15 22 23 11 33 34 8 10 16 17 18 24 25 3 7 3 7 3 7 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 5 8 5 8 5 8 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 5 33 34 5 33 34 5 33 34 47 48 49 47 48 49 47 48 49 26 50 26 50 27 51 27 51 28 52 28 52 29 53 29 53 30 54 30 54 30 55 30 55 31 56 31 56 31 57 31 57 1 27 1 27 1 26 1 26 2 29 2 29 2 28 2 95.4386 -143.4962 -23.4578 -2.2964 179.7503 -55.8999 68.5694 -171.7001 4.3417 -176.5058 96.3648 -26.6481 -144.9875 -0.7537 -178.6549 -56.8309 67.6249 -172.6217 5.2595 -175.6402 -46.4441 135.6157 -170.7282 11.3315 66.2644 -111.6758 55.8204 174.994 -64.737 -179.7002 -60.5266 59.7424 -58.7221 60.4515 -179.2795 -65.3358 54.3248 174.035 176.6599 -63.6796 56.0307 53.8942 173.5548 -66.735 -48.0632 134.0652 -172.4043 9.7241 64.6203 -113.2513 56.5959 175.7522 -63.9508 -178.9047 -59.7484 60.5487 -57.9617 61.1946 -178.5084 -64.8728 54.767 174.5142 177.1279 -63.2323 56.5149 54.428 174.0678 -66.185 -93.7236 28.9668 151.5796 149.538 -87.7716 34.8412 24.3531 147.0434 -90.3437 -64.1994 55.6467 175.3016 54.8096 174.6558 -65.6893 178.4766 -61.6772 57.9777 178.8441 -1.2458 -0.2625 179.6475 -179.0194 0.6926 0.1947 179.9067 178.9489 -0.9181 -0.1024 -179.9693 -179.0814 0.629 0.0834 179.7939 0.1731 179.9021 -179.7403 -0.0114 -0.0359 179.9764 -179.7414 0.2709 0.1102 179.9318 179.9822 -0.1962 -0.071 179.9161 -179.7749 0.2121 179.9521 -0.0139 0.2247 -179.7414 179.9787 -0.0552 -0.0335 179.9325 179.8904 -0.1 0.0698 -179.9206 -179.9106 0.0798 0.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443.1484999999997 AuxInfo=1/0/N:19,17,18,14,15,28,29,26,27,24,25,22,23,12,11,31,30,21,20,16,13,10,9,2,1,8,7,5,3,6,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:57ClClOOOOO1O1CCCCC3CCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s6;s3;s5s11;s3s7s9;s9;s9;s5s8s10;s10;s10;s11;s4;s6;s20;s20;s21;s21;s22;s23;s24;s25;s1s26s27;s2s28s29;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2048898 0.0533547 0.0472385 -18.78613 -18.78540 -18.78379 -10.04489 -10.04473 -9.99090 -9.99005 -9.98651 -9.97597 -9.96896 -9.96178 -9.95361 -9.95358 -9.91697 -9.91636 -9.91409 -9.91362 -9.91148 -9.91033 -9.90891 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.3176 -3.5835 0.8392 3.6941 -228.1971 -192.5955 -193.0404 -0.0503 -17.5251 1.1814 -23.5861 12.0155 11.5706 -0.0503 -17.5251 1.1814 -156.7442 -536.2137 53.6540 18.6403 -222.6828 19.4296 -13.3257 -142.7791 23.2174 -39.8294 -22840.2227 -5509.6560 -2090.9122 669.3581 -1686.8291 985.4403 544.0969 -704.8897 496.3399 -4925.0748 -3970.6069 -1261.7743 257.5532 -324.7129 313.0999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443.1484999999997 AuxInfo=1/0/N:19,17,18,14,15,28,29,26,27,24,25,22,23,12,11,31,30,21,20,16,13,10,9,2,1,8,7,5,3,6,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:57ClClOOOOO1O1CCCCC3CCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s6;s3;s5s11;s3s7s9;s9;s9;s5s8s10;s10;s10;s11;s4;s6;s20;s20;s21;s21;s22;s23;s24;s25;s1s26s27;s2s28s29;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3036762 0.0429460 0.0420103 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= 333 333 333 334 337 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 30381 NPrTT= 152252 LenC2= 22970 LenP2D= 67882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 7.29D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 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= 330 330 330 330 330 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -2260.94977607840 -2261.01414555830 -0.064369479904 -2261.39516031572 -0.381014757417 -2259.76221943275 1.632940882976 -2261.40407615186 -1.641856719114 -2261.59177662707 -0.187700475210 -2261.59516964806 -0.003393020995 -2261.59554033155 -0.000370683489 -2261.59564468798 -0.000104356424 -2261.59567150190 -0.000026813927 -2261.59592023976 -0.000248737853 -2261.59592925865 -0.000009018892 -2261.59592469937 0.000004559278 -2261.59593047098 -0.000005771607 -2261.59593068187 -0.000000210895 -2261.59593068907 -0.000000007193 -2261.59593068923 -0.000000000164 -2261.59593068926 -0.000000000025 -2261.59593068940 -0.000000000146 -2261.59593069 19 2.254462989577e+03 -1.219584757525e+04 4.241226400755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 451852 IEndB= 451852 NGot= 939524096 MDV= 939232147 LenX= 939232147 LenY= 939088822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24967477e-01 -1.40984981e+00 3.30185949e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 17 17 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040023085 0.008003840 0.025667761 -0.018006824 0.038832113 -0.021607310 0.006266226 -0.002963272 -0.014260551 0.002471652 -0.004216159 -0.012539900 -0.007306823 -0.005307946 0.011797120 -0.012283285 -0.004849087 -0.001832905 -0.018693375 0.019711282 0.058633184 0.007320907 0.028665718 -0.057817555 -0.007341946 -0.003559983 0.002470013 0.007075697 -0.012924943 -0.003677112 0.003441155 -0.008254711 -0.002200935 -0.000719888 -0.011980008 0.001451689 0.013500262 -0.003332965 -0.048651773 -0.003039483 0.013384525 0.006243308 -0.012912567 -0.006657835 -0.009201290 -0.009620837 -0.020639702 0.056630299 0.010830495 0.012391954 0.008498215 0.006995924 -0.009286223 0.010585173 0.009610106 -0.006664555 0.002045355 0.007002798 -0.002069150 -0.010469628 -0.008547270 -0.002091110 0.003829122 -0.007210676 0.000111501 0.005558458 -0.001879396 0.000070515 0.001529857 0.008613520 -0.001487779 -0.005481521 0.000588601 -0.000665800 -0.000744226 -0.001302579 0.000972021 0.005863566 0.007505433 0.000188281 -0.002995562 0.002916416 0.003017741 -0.003524524 -0.007067329 0.003148369 0.003081337 -0.019526989 -0.004037076 -0.013057557 0.008607217 -0.019040331 0.010513372 -0.001424648 -0.004377871 -0.006621306 0.003335609 -0.001268764 0.002466108 0.006141653 -0.000452963 -0.002145944 0.001440727 -0.000175251 -0.003960001 -0.004165740 -0.001694000 -0.001125962 -0.000888669 -0.000102513 -0.000058830 0.002116061 0.006188343 -0.000338778 0.001249157 0.000257803 0.002894153 -0.000122940 0.001531542 0.000900943 -0.004654077 -0.000233296 0.003281999 -0.002423628 -0.002725854 -0.001148068 -0.000466042 0.000191467 -0.003452350 -0.001788858 0.005885655 0.001157470 0.000019745 -0.000033009 -0.003104953 0.001031029 0.000248015 0.001814716 -0.002779192 -0.000364287 -0.003758241 0.000669574 0.001830316 0.002016478 -0.002597263 -0.003978510 0.003164807 0.000912474 -0.000655188 0.001297831 -0.001013403 -0.000592661 -0.002598505 -0.002701344 0.000225549 0.000910994 -0.000647826 -0.002089109 0.002301118 0.000499046 0.000451308 0.001895178 0.002280217 0.000192412 -0.000371903 0.000669525 0.001494491 -0.001978700 -0.002001412 0.001777148 0.000226266 0.058633184 0.011881985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2261.63283440067 -2261.63283619421 -0.000001793541 -2261.63313215579 -0.000295961576 -2261.63313051574 0.000001640046 -2261.63313616759 -0.000005651845 -2261.63313856110 -0.000002393513 -2261.63313961463 -0.000001053531 -2261.63313963689 -0.000000022254 -2261.63313963792 -0.000000001036 -2261.63313963801 -0.000000000084 -2261.63313963799 0.000000000015 -2261.63313964 11 2.252628297811e+03 -1.204155850771e+04 4.165183986280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 451852 IEndB= 451852 NGot= 939524096 MDV= 939232147 LenX= 939232147 LenY= 939088822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.07128 0.00587 -0.00013 0.00252 -0.03076 -0.02891 0.00900 -0.00611 -0.05681 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74383 1.22403 0.97451 1.01052 1.08657 0.92840 1.79290 1.79532 1.79938 0.22826 0.22830 0.22766 0.79603 0.82429 0.87954 0.78468 0.84040 0.90253 0.74383 1.22403 0.97451 1.01052 1.08654 0.92842 1.79224 1.80168 1.79368 0.22827 0.22788 0.22807 0.78802 0.90457 0.80728 0.77111 0.96296 0.79412 1.13240 0.85923 0.94955 0.91449 1.19071 1.02927 1.19612 0.39869 0.20230 0.38026 1.13235 0.85930 0.94289 0.92733 1.05579 1.19410 1.17383 0.25588 0.36646 0.37873 1.13239 0.85925 0.94976 0.90534 1.19452 1.04270 1.18260 0.40112 0.18553 0.38256 1.13235 0.85930 0.94302 0.92753 1.03928 1.23307 1.15078 0.24124 0.40580 0.35482 1.13250 0.85913 0.97054 0.87422 1.09684 1.23729 1.04887 0.35747 0.43020 0.23921 1.13251 0.85913 0.97102 0.87402 1.08820 1.22007 1.07454 0.35334 0.38129 0.28724 1.17453 0.81378 0.74651 0.51278 0.74837 0.85153 0.89231 0.03048 0.02596 0.01503 1.17453 0.81379 0.74683 0.51107 0.73996 0.85231 0.90003 0.02794 -0.00008 0.04195 1.17448 0.81400 0.75133 0.54153 0.81831 0.76267 0.95504 0.02063 -0.00274 0.13384 1.17441 0.81407 0.74918 0.63832 0.83777 0.90815 0.84440 0.07343 0.15914 0.12615 1.17465 0.81378 0.80642 0.28102 0.79410 0.81327 0.82246 0.12172 0.06409 0.07385 1.17421 0.81428 0.72406 0.70782 0.93230 0.88364 0.90852 0.20974 0.17587 0.17916 1.17422 0.81422 0.72603 0.71417 0.92365 0.92930 0.86786 0.18044 0.22293 0.15483 1.17466 0.81377 0.80716 0.28168 0.78983 0.79420 0.84391 0.12349 0.04930 0.08494 1.17421 0.81428 0.72390 0.70855 0.93464 0.84932 0.94070 0.21217 0.12752 0.22496 1.17422 0.81422 0.72590 0.71498 0.92439 0.94902 0.84769 0.18184 0.23822 0.13777 1.17421 0.81432 0.72451 0.70960 0.92669 0.87106 0.92660 0.22004 0.14093 0.20223 1.17446 0.81405 0.77790 0.28616 0.83411 0.79559 0.90339 -0.02776 0.10665 -0.05093 1.17446 0.81405 0.77787 0.28606 0.83629 0.84186 0.85490 -0.04478 0.09108 -0.01741 1.17431 0.81415 0.74901 0.50901 0.90403 0.84041 0.89540 0.15075 0.20651 0.05825 1.17435 0.81411 0.75027 0.55499 0.86651 0.82845 0.93086 0.09466 0.17760 0.19354 1.17431 0.81415 0.74927 0.50785 0.91214 0.83806 0.88992 0.14372 0.25198 0.01856 1.17435 0.81411 0.75034 0.55436 0.87244 0.81394 0.93948 0.08376 0.20586 0.17541 1.17438 0.81406 0.75111 0.54638 0.86242 0.81954 0.93330 0.01310 0.17030 0.16692 1.17439 0.81412 0.75461 0.51597 0.89998 0.82059 0.89356 0.17024 0.16121 -0.02263 1.17438 0.81406 0.75123 0.54615 0.86948 0.80333 0.94253 -0.00337 0.16569 0.18668 1.17439 0.81412 0.75466 0.51555 0.90974 0.81318 0.89128 0.16595 0.21346 -0.07036 1.17447 0.81403 0.74664 0.65182 0.82524 0.81130 0.90452 0.04705 0.15123 -0.00446 1.17447 0.81403 0.74682 0.65119 0.82451 0.86278 0.85363 0.03064 0.18586 -0.02350 0.50800 0.23487 0.50459 0.24321 0.51187 0.25065 0.50821 0.25697 0.50687 0.25871 0.51149 0.24421 0.50872 0.26473 0.50704 0.24356 0.50591 0.25005 0.50822 0.25693 0.50687 0.25898 0.51138 0.24284 0.50869 0.26474 0.50705 0.24312 0.50577 0.24907 0.50785 0.26204 0.50670 0.23966 0.50755 0.27431 0.51434 0.22365 0.51072 0.23131 0.51439 0.22364 0.51076 0.23166 0.51181 0.23317 0.51154 0.23202 0.51183 0.23379 0.51158 0.23222 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl Cl O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.067140 -0.067721 -0.253013 -0.286656 -0.235760 -0.287182 -0.246276 -0.241352 0.188719 0.191667 0.030920 -0.325015 0.234635 -0.709595 -0.707647 0.237060 -0.710233 -0.708237 -0.710199 0.386369 0.385621 -0.301813 -0.385334 -0.299975 -0.384039 -0.251486 -0.182040 -0.250169 -0.181963 -0.121844 -0.120412 0.257129 0.252196 0.237474 0.234825 0.234423 0.244297 0.226544 0.249406 0.244036 0.234846 0.234148 0.245783 0.226569 0.249826 0.245159 0.230114 0.253641 0.218135 0.262006 0.257969 0.261963 0.257581 0.255024 0.256441 0.254378 0.256199 0.00000 1.14006824e-01 1.91772358e-01 8.17726004e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2898 0.4874 0.2078 0.6040 -240.1625 -187.9831 -195.1098 5.5469 -17.8444 2.4379 -32.4107 19.7687 12.6420 5.5469 -17.8444 2.4379 21.6644 -36.6699 70.8698 -14.0481 37.3025 51.6334 24.6810 -13.8227 22.7020 23.2281 -30043.2515 -2724.8596 -2239.1848 1232.1324 -2691.5818 835.3714 -3.6882 -1243.8693 -40.6671 -5161.8935 -4992.5191 -839.4611 -9.7362 -468.4827 197.8578 0 -2261.6331396 4.664E-9 1.373E-5 -24.0965813,14.6975752,9.3990061,4.1240029,-13.2668763,1.8125531 C01 [X(C23H26Cl2O6)] 0.1140068 0.1917724 0.0817726 @ 0.000002511 -0.000010209 0.000004332 0.000000180 0.000000883 -0.000000413 -0.000015682 -0.000027790 -0.000001533 0.000023204 0.000020665 0.000005992 -0.000002210 -0.000052083 -0.000019874 -0.000029445 -0.000008603 -0.000009315 0.000019727 -0.000012414 -0.000007070 -0.000034316 -0.000035801 0.000027778 -0.000005421 -0.000005184 0.000000916 0.000053111 0.000039908 -0.000047928 0.000029767 0.000024022 -0.000013672 -0.000022075 0.000013828 0.000025532 -0.000033465 0.000030480 0.000015820 -0.000003064 0.000015196 -0.000007819 0.000005766 -0.000014413 0.000007677 0.000021183 0.000064562 0.000002444 0.000015253 0.000008649 0.000014024 0.000002379 0.000003347 0.000004516 0.000001546 -0.000013649 0.000006066 -0.000003380 -0.000017339 -0.000004622 -0.000006662 0.000010056 -0.000003960 0.000000625 -0.000001127 0.000004397 -0.000002835 -0.000003234 -0.000004164 0.000003809 -0.000007206 0.000009413 -0.000010692 -0.000005374 -0.000007821 -0.000000590 -0.000005062 0.000005364 0.000000639 -0.000007566 0.000001191 -0.000012664 0.000002483 -0.000010318 0.000004713 0.000002321 0.000021079 -0.000006574 0.000001329 -0.000000503 0.000006448 0.000014675 -0.000017477 -0.000002849 0.000000511 -0.000001596 0.000002981 -0.000000003 -0.000003562 0.000003858 0.000003579 -0.000012096 -0.000000608 -0.000005728 0.000006759 0.000002573 -0.000005946 0.000004596 0.000006647 -0.000012894 -0.000000873 0.000006774 -0.000002104 -0.000000485 -0.000002723 -0.000002839 -0.000002273 0.000001744 0.000003580 0.000002878 -0.000000108 -0.000004674 0.000001781 -0.000003349 -0.000008237 -0.000008176 -0.000006714 -0.000002918 0.000000196 -0.000000658 0.000000292 0.000007329 -0.000007831 -0.000006908 -0.000000070 -0.000005760 0.000001874 -0.000004744 -0.000003619 0.000002789 -0.000001122 -0.000000459 -0.000000762 -0.000001689 -0.000006238 0.000001322 0.000002981 -0.000001813 0.000001471 0.000001608 -0.000000410 -0.000002743 0.000001661 0.000014018 0.000004735 0.000007707 0.000001995 0.000004752 0.000002642 -0.000001224 -0.000004454 0.000001173 -0.000000008 -0.000003380 0.000002362 0.000004541 0.000005223 -0.000000551 -0.000002548 0.000008114 -0.000006488 443.1484999999997 AuxInfo=1/0/N:19,17,18,14,15,28,29,26,27,24,25,22,23,12,11,31,30,21,20,16,13,10,9,2,1,8,7,5,3,6,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:57ClClOOOOO1O1CCCCC3CCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s6;s3;s5s11;s3s7s9;s9;s9;s5s8s10;s10;s10;s11;s4;s6;s20;s20;s21;s21;s22;s23;s24;s25;s1s26s27;s2s28s29;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000203460 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H26Cl2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 443.1484999999997 0 1 AuxInfo=1/0/N:19,17,18,14,15,28,29,26,27,24,25,22,23,12,11,31,30,21,20,16,13,10,9,2,1,8,7,5,3,6,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:57ClClOOOOO1O1CCCCC3CCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s6;s3;s5s11;s3s7s9;s9;s9;s5s8s10;s10;s10;s11;s4;s6;s20;s20;s21;s21;s22;s23;s24;s25;s1s26s27;s2s28s29;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28063.inp" -scrdir="/scratch/" chk=000203460-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 000203460 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 35 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000292 0.000064 0.097414 0.022797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.521832e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3362.1131143935 378 872 378 123 123 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 57 57 57 1.00e+00 60 F C23H26Cl2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443.1484999999997 AuxInfo=1/0/N:19,17,18,14,15,28,29,26,27,24,25,22,23,12,11,31,30,21,20,16,13,10,9,2,1,8,7,5,3,6,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:57ClClOOOOO1O1CCCCC3CCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s6;s3;s5s11;s3s7s9;s9;s9;s5s8s10;s10;s10;s11;s4;s6;s20;s20;s21;s21;s22;s23;s24;s25;s1s26s27;s2s28s29;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3036762 0.0429460 0.0420103 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= 30381 NPrTT= 152252 LenC2= 22970 LenP2D= 67882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 7.29D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 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= 330 330 330 330 334 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -2261.00165634220 -2260.97362358093 0.028032761273 -2261.36834048525 -0.394716904317 -2260.07042639139 1.297914093852 -2261.51184492733 -1.441418535936 -2261.62806912132 -0.116224193993 -2261.63225474675 -0.004185625423 -2261.63260319466 -0.000348447913 -2261.63265631352 -0.000053118862 -2261.63267486159 -0.000018548065 -2261.63305977362 -0.000384912036 -2261.63306499890 -0.000005225277 -2261.63306049089 0.000004508006 -2261.63306688673 -0.000006395838 -2261.63306712476 -0.000000238032 -2261.63306712799 -0.000000003229 -2261.63306712859 -0.000000000598 -2261.63306712868 -0.000000000095 -2261.63306712876 -0.000000000075 -2261.63306713 19 2.252628566408e+03 -1.204155893092e+04 4.165184182994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 452476 IEndB= 452476 NGot= 939524096 MDV= 939231523 LenX= 939231523 LenY= 939088198 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523144 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= 640000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 3.14D-14 1.00D-09 XBig12= 4.96D+02 8.95D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 3.14D-14 1.00D-09 XBig12= 2.22D+02 3.07D+00. 171 vectors produced by pass 2 Test12= 3.14D-14 1.00D-09 XBig12= 9.32D-01 1.44D-01. 171 vectors produced by pass 3 Test12= 3.14D-14 1.00D-09 XBig12= 7.16D-04 2.52D-03. 117 vectors produced by pass 4 Test12= 3.14D-14 1.00D-09 XBig12= 1.44D-07 2.31D-05. 11 vectors produced by pass 5 Test12= 3.14D-14 1.00D-09 XBig12= 1.44D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 3.14D-14 1.00D-09 XBig12= 3.40D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 815 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.168 1.803 236.246 22.964 -0.116 260.725 537.008 1.403 396.179 33.322 0.083 566.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14099.200S Mon Nov 6 16:30:14 2017 -100.70084 -100.69983 -18.82672 -18.82341 -18.80000 -18.79970 -18.78297 -18.78100 -10.04849 -10.04713 -9.99667 -9.99623 -9.98883 -9.97948 -9.97750 -9.97656 -9.96475 -9.96372 -9.92592 -9.92504 -9.92475 -9.92400 -9.92135 -9.92024 -9.91793 -9.91702 -9.91266 -9.90082 -9.90079 -9.89570 -9.89542 -9.17985 -9.17885 -7.00560 -7.00460 -6.99182 -6.99162 -6.99082 -6.99062 -1.03432 -1.02676 -0.97397 -0.97344 -0.95555 -0.94998 -0.80979 -0.80878 -0.76949 -0.76650 -0.75502 -0.74101 -0.73353 -0.69580 -0.69481 -0.67096 -0.66287 -0.66204 -0.63820 -0.63607 -0.61709 -0.59122 -0.57927 -0.57013 -0.55865 -0.55311 -0.54273 -0.52384 -0.51705 -0.50911 -0.49911 -0.45683 -0.44995 -0.44945 -0.44124 -0.43910 -0.43585 -0.43268 -0.42664 -0.42418 -0.41529 -0.41104 -0.40708 -0.40448 -0.40201 -0.39031 -0.38846 -0.38767 -0.38497 -0.37579 -0.37044 -0.36326 -0.36029 -0.35919 -0.35577 -0.35530 -0.35199 -0.34937 -0.34444 -0.34292 -0.34221 -0.33743 -0.33285 -0.33165 -0.32952 -0.32200 -0.31827 -0.31485 -0.31343 -0.30953 -0.29225 -0.29166 -0.28743 -0.26821 -0.26747 -0.26656 -0.26585 -0.26530 -0.24599 -0.24475 -0.24213 -0.24138 -0.19893 -0.19821 -0.08112 -0.06879 -0.05289 -0.05171 -0.03889 -0.03791 -0.01336 -0.01237 0.02193 0.02780 0.05201 0.05575 0.06349 0.08214 0.08375 0.08870 0.09326 0.09802 0.09957 0.10491 0.10640 0.11012 0.11183 0.11376 0.11832 0.12472 0.12976 0.13640 0.13698 0.13907 0.14158 0.14677 0.14728 0.14797 0.15239 0.15547 0.15901 0.16165 0.16364 0.16643 0.17184 0.17562 0.17665 0.17882 0.18273 0.19470 0.19890 0.20353 0.20443 0.20578 0.21169 0.21537 0.22196 0.22439 0.22815 0.23127 0.23893 0.23923 0.24246 0.24840 0.25240 0.26114 0.26492 0.26879 0.27224 0.28047 0.28563 0.28746 0.29343 0.29573 0.29984 0.30300 0.31287 0.31805 0.32254 0.32580 0.32747 0.32977 0.33235 0.33846 0.34047 0.35239 0.35389 0.35665 0.36297 0.36382 0.36678 0.36786 0.37273 0.37574 0.37972 0.38329 0.38444 0.38686 0.39355 0.39609 0.39862 0.40444 0.40852 0.41064 0.41565 0.41928 0.42110 0.42704 0.42824 0.43788 0.44167 0.44401 0.45241 0.46182 0.47003 0.47835 0.49331 0.49728 0.50197 0.50576 0.51388 0.52378 0.52780 0.52878 0.53329 0.54678 0.55748 0.57646 0.59179 0.60273 0.60833 0.61094 0.61309 0.61823 0.63321 0.63526 0.64904 0.65893 0.66891 0.68849 0.69057 0.69458 0.69970 0.72002 0.72315 0.72748 0.74952 0.75583 0.77984 0.78320 0.78816 0.80675 0.80822 0.83772 0.84784 0.85312 0.86384 0.87133 0.87686 0.87896 0.88015 0.88821 0.89686 0.90548 0.91172 0.92858 0.93561 0.94154 0.94718 0.95914 0.96795 0.97159 0.98423 0.99229 0.99953 1.00955 1.01569 1.01956 1.02795 1.04832 1.05767 1.07091 1.07624 1.08199 1.08408 1.09231 1.10171 1.10966 1.11218 1.11828 1.13094 1.13309 1.14582 1.15012 1.16658 1.17166 1.19379 1.19901 1.23018 1.23268 1.24954 1.27623 1.27665 1.28093 1.29539 1.30974 1.31616 1.33089 1.35493 1.36685 1.39117 1.39817 1.47439 1.47660 1.69946 1.76048 1.80583 1.83790 1.85020 1.88670 5.87694 5.87794 5.90773 5.90873 5.91199 5.91290 8.80388 8.80491 22.25641 22.25926 22.40793 22.41874 22.45828 22.49934 22.50001 22.55015 22.55606 22.56192 22.57062 22.58161 22.60921 22.61007 22.61222 22.63632 22.63845 22.64296 22.64857 22.68082 22.68186 22.76363 22.76481 41.50952 41.52997 41.56085 41.58397 41.58487 41.60109 217.70512 217.70613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl Cl O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.067134 -0.067744 -0.253057 -0.286516 -0.235915 -0.287104 -0.246326 -0.241567 0.188631 0.191504 0.030798 -0.324507 0.234808 -0.709473 -0.707628 0.237466 -0.710114 -0.708180 -0.710252 0.385824 0.385340 -0.301567 -0.385134 -0.299869 -0.383875 -0.251405 -0.182091 -0.250125 -0.182038 -0.121851 -0.120376 0.257177 0.251995 0.237373 0.234811 0.234396 0.244291 0.226555 0.249381 0.244051 0.234822 0.234114 0.245760 0.226561 0.249791 0.245166 0.230107 0.253633 0.218126 0.261980 0.257911 0.261921 0.257528 0.254991 0.256447 0.254356 0.256228 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 31 Cl Cl O O O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.067134 -0.067744 -0.253057 -0.286516 -0.235915 -0.287104 -0.246326 -0.241567 0.188631 0.191504 0.287975 0.164861 0.234808 0.004025 0.012360 0.237466 0.004583 0.013338 -0.008387 0.385824 0.385340 -0.039588 -0.127223 -0.037947 -0.126347 0.003586 0.074356 0.004231 0.074191 -0.121851 -0.120376 0.00000 -1.09681588e-01 2.10242031e-01 -1.24884988e-02 3.69167902e+02 1.80285785e+00 2.36246095e+02 2.29636413e+01 -1.16360386e-01 2.60725091e+02 -4.4072 -2.8881 0.0007 0.0010 0.0011 5.6343 6.9659 14.0933 20.2763 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7900 12.4361 20.2517 21.7349 37.7889 53.9879 56.9494 69.4436 69.9961 73.8346 84.9092 103.9144 109.6864 126.7151 130.5279 136.4051 158.7989 162.4216 163.8787 189.8653 197.5812 209.1830 212.5295 218.0500 228.5584 245.2776 251.4138 263.0210 268.1533 289.9336 300.9995 304.6812 311.4452 321.6286 339.1542 341.0608 344.4975 374.9869 376.8436 378.4354 417.5107 417.6142 428.1639 445.5818 470.9232 482.8061 501.0302 501.6676 516.9908 536.1132 566.7281 574.7220 623.7158 624.6179 637.6906 638.1970 695.4921 695.5867 712.6390 715.9583 737.2688 749.9459 770.1524 786.9765 807.6010 808.7838 813.8544 823.4829 823.9096 858.3190 881.0713 891.2239 920.7910 928.9952 934.5270 936.3308 938.7040 941.6363 949.7061 953.7126 954.0667 966.8786 989.4193 989.6368 1010.9755 1012.3532 1071.4028 1072.2785 1072.9441 1096.3436 1110.4497 1111.6530 1120.6124 1126.2061 1138.2900 1153.0985 1158.5625 1180.4842 1180.5381 1203.0555 1203.4544 1215.6387 1216.9690 1238.8496 1243.1470 1246.7073 1292.5782 1292.7507 1294.4846 1331.8798 1366.5494 1366.6111 1366.9962 1384.2379 1384.9670 1397.6246 1400.2748 1401.3074 1404.4493 1404.8867 1435.9812 1450.9650 1451.7526 1460.6040 1460.8587 1464.2524 1467.4737 1467.9703 1472.7576 1473.4362 1478.6422 1483.6878 1484.1142 1581.4967 1582.0885 1600.0216 1600.7075 1612.6810 1620.5617 2997.3434 3007.6636 3007.8910 3012.1991 3012.3015 3031.0850 3039.8723 3094.5630 3108.4518 3108.5834 3109.6793 3114.5831 3114.6376 3115.1953 3118.4181 3118.5985 3125.2226 3125.9524 3158.3580 3158.6359 3158.8090 3159.4180 3176.9140 3177.6550 3180.2298 3181.3058 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