Gaussian 09 GINC-KIMIK2097 CBGUSER 000121889 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 377.6926999999997 0 1 AuxInfo=1/0/N:28,27,24,21,25,10,15,8,18,20,9,14,13,22,12,19,11,23,7,17,16,26,1,6,3,5,4,2/CRV:3.3,4.3,5.3,7.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,20.3,22.3,26.1/rA:54ClOOOO1NCCCCC3C3CC3C3CC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s10s11;s6;s11;s12;s3s13;s2s14;s15s17;s16;s19;s19;s2;s1s20;s21;s23s24;s4s5s22;s4;s27;s7;s8;s8;s9;s9;s10;s10;s6;s13;s13;s14;s15;s16;s18;s3;s20;s21;s22;s22;s24;s25;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19404.inp" -scrdir="/scratch/" chk=000121889.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000121889 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 35 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 (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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 22 23 24 24 25 27 27 27 28 28 28 23 17 22 16 43 26 27 26 7 13 36 8 9 29 10 30 31 11 32 33 12 34 35 12 14 15 16 37 38 17 39 18 40 19 41 18 42 20 21 23 44 24 45 26 46 47 25 25 48 49 28 50 51 52 53 54 1.7209 1.3608 1.4268 1.4271 0.9725 1.3654 1.4312 1.2236 1.4622 1.4546 1.0199 1.5298 1.535 1.0997 1.529 1.0971 1.0985 1.5096 1.0984 1.0963 1.5079 1.0974 1.0967 1.4069 1.4033 1.4032 1.5335 1.0976 1.0942 1.3945 1.0879 1.3944 1.0874 1.5129 1.0972 1.3915 1.0859 1.395 1.3949 1.3948 1.0871 1.3949 1.0867 1.506 1.0971 1.0948 1.3949 1.3947 1.0861 1.087 1.5138 1.0958 1.0958 1.095 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 16 26 7 7 13 6 6 6 8 8 9 7 7 7 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 12 10 10 11 6 6 6 16 16 37 11 11 17 12 12 18 3 3 3 13 13 19 2 2 14 15 15 17 16 16 20 19 19 23 19 19 24 2 2 2 26 26 46 1 1 20 21 21 25 23 23 24 4 4 5 4 4 4 28 28 50 27 27 27 52 52 53 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 22 43 27 13 36 36 8 9 29 9 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 12 14 14 11 15 15 16 37 38 37 38 38 17 39 39 18 40 40 13 19 41 19 41 41 14 18 18 17 42 42 20 21 21 23 44 44 24 45 45 26 46 47 46 47 47 20 25 25 25 48 48 24 49 49 5 22 22 28 50 51 50 51 51 52 53 54 53 54 54 117.0872 107.3432 115.4938 110.7523 109.862 108.7283 110.0805 110.4133 109.8919 109.9702 106.9209 109.4982 110.3329 111.0882 110.0119 108.8477 109.5842 106.9016 113.0808 110.1297 109.9666 107.5605 108.3995 107.519 113.4519 109.2105 108.6331 108.0083 109.8477 107.5235 121.5348 119.0106 119.3926 121.5652 118.9959 119.3799 110.8381 110.5695 109.0559 109.2961 109.2189 107.7989 120.6397 119.9077 119.4525 120.6508 120.1844 119.1639 110.2849 108.2072 107.1598 111.4876 109.7446 109.8492 120.0155 120.0281 119.9563 119.9606 117.6922 122.3267 120.0182 119.9861 119.9957 120.0035 120.4819 119.5076 120.0017 120.851 119.1473 108.8482 111.6834 109.1408 106.5741 108.8612 111.6348 120.0169 119.9899 119.9931 119.9955 119.9973 120.0072 120.0105 120.8014 119.1881 126.0556 108.9802 124.9642 109.0122 109.4596 109.4585 109.7507 109.7528 109.3927 110.6066 110.6007 110.9535 106.8746 108.8518 108.84 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 22 22 17 17 17 43 43 43 27 27 26 26 26 13 13 13 36 36 36 7 7 7 36 36 36 6 6 6 9 9 9 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 30 30 30 31 31 31 7 7 32 32 33 33 8 8 34 34 35 35 9 9 14 14 9 9 12 12 10 10 11 11 6 6 6 37 37 37 38 38 38 11 11 39 39 12 12 40 40 3 3 13 13 41 41 2 2 14 14 16 16 21 21 16 16 20 20 19 19 44 44 19 19 45 45 2 2 46 46 47 47 1 1 20 20 21 21 48 48 4 4 4 50 50 50 51 51 51 2 2 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 17 17 22 22 22 16 16 16 26 26 27 27 27 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 14 18 26 46 47 13 19 41 5 22 28 50 51 8 9 29 8 9 29 16 37 38 16 37 38 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 12 14 12 14 12 14 11 15 11 15 11 15 10 15 10 15 17 39 17 39 18 40 18 40 3 19 41 3 19 41 3 19 41 2 18 2 18 17 42 17 42 20 21 20 21 20 21 15 42 15 42 23 44 23 44 24 45 24 45 1 25 1 25 25 48 25 48 4 5 4 5 4 5 24 49 24 49 23 49 23 49 52 53 54 52 53 54 52 53 54 -149.9809 29.9981 150.6644 33.2707 -90.646 55.2931 177.4796 -64.1181 0.0082 -179.967 179.9952 59.9406 -59.9483 158.8379 -79.5577 41.333 38.7085 160.313 -78.7964 178.7919 -59.8429 58.5194 -60.4041 60.9611 179.3234 -175.4505 -54.6433 63.5254 62.6816 -176.5111 -58.3424 -56.1182 64.689 -177.1423 -169.7183 -49.3538 68.9583 -48.0486 72.3158 -169.372 69.1566 -170.4789 -52.1667 -46.9599 73.5723 -169.4286 -169.0971 -48.5649 68.4342 74.3188 -165.149 -48.1498 19.3008 -163.5827 -102.518 74.5985 141.5048 -41.3788 17.997 -164.8135 -103.2123 73.9771 139.7907 -43.0198 -3.9717 178.8494 178.9226 1.7437 -178.4475 1.5207 -1.2683 178.7 -178.5091 1.1507 -1.2573 178.4026 -59.7751 179.9933 58.0554 178.1131 57.8815 -64.0564 60.4003 -59.8313 178.2308 -179.7481 0.2729 0.2835 -179.6955 0.262 178.6543 -179.4013 -1.0091 -63.6666 116.3325 57.7801 -122.2207 179.6575 -0.3434 -179.742 1.9427 0.2371 -178.0783 179.9876 0.9532 -0.0115 -179.046 179.9995 0.0092 -0.0013 -179.9917 -179.9596 0.0141 -0.9158 179.058 0.0115 -179.9991 -179.9979 -0.0085 178.9078 -1.0677 -60.4993 119.5252 60.0429 -119.9327 179.9699 -0.0218 -0.0039 -179.9956 -0.0089 179.9829 -179.9983 -0.0065 -59.1003 59.1056 179.9932 60.7745 178.9804 -60.132 -178.9749 -60.769 60.1185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 324 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 54 54 54 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= 25200 NPrTT= 126918 LenC2= 17504 LenP2D= 52572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.19D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00125 0.00229 0.00327 0.00528 0.00584 0.00674 0.00685 0.01076 0.01121 0.01260 0.01304 0.01585 0.01597 0.01905 0.02023 0.02096 0.02101 0.02111 0.02120 0.02141 0.02147 0.02157 0.02158 0.02159 0.02161 0.02163 0.02176 0.02183 0.02235 0.02285 0.02683 0.02759 0.03349 0.04095 0.04327 0.04412 0.04939 0.05019 0.05229 0.05398 0.05460 0.05494 0.05556 0.05659 0.05785 0.05824 0.05826 0.06163 0.06251 0.06610 0.07647 0.07882 0.07925 0.07985 0.08617 0.09374 0.09465 0.09825 0.11081 0.11190 0.11703 0.12386 0.12922 0.13572 0.14093 0.14385 0.15334 0.15817 0.15930 0.15987 0.15998 0.16000 0.16003 0.16005 0.16019 0.16035 0.16599 0.17418 0.17657 0.19422 0.19812 0.20662 0.21962 0.21996 0.22268 0.22452 0.22717 0.23448 0.23562 0.23840 0.24157 0.24527 0.24860 0.24908 0.24961 0.25034 0.25135 0.25249 0.28178 0.28236 0.28509 0.28705 0.29729 0.30755 0.31005 0.31252 0.31344 0.31556 0.32793 0.33733 0.33822 0.33883 0.33920 0.33945 0.33979 0.34000 0.34052 0.34084 0.34132 0.34155 0.34196 0.34249 0.34266 0.34344 0.34355 0.34435 0.35056 0.35100 0.35152 0.35173 0.35208 0.35263 0.35351 0.36137 0.36921 0.39333 0.40383 0.41572 0.41756 0.42327 0.42475 0.42557 0.44311 0.44599 0.45870 0.46203 0.46218 0.46473 0.46484 0.46958 0.47870 0.51278 0.53352 0.55640 0.93139 RFO step: Lambda=-5.28822297D-09. 1 2 0.00051704 0.00000025 0.00000010 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 3.45752 2.66415 2.74366 2.75104 1.91132 2.64339 2.83045 2.34995 2.81650 2.80555 1.94657 2.91692 2.92085 2.11089 2.91673 2.09600 2.09321 2.88546 2.09669 2.09001 2.88517 2.09817 2.09138 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-0.00036 -0.00038 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00004 0.00002 0.00002 0.00004 0.00003 3.45744 2.66412 2.74367 2.75094 1.91134 2.64334 2.83048 2.34997 2.81645 2.80543 1.94655 2.91693 2.92085 2.11088 2.91673 2.09600 2.09321 2.88544 2.09669 2.09001 2.88518 2.09817 2.09139 2.69523 2.66758 2.67095 2.96092 2.09900 2.08558 2.66889 2.07016 2.66775 2.07378 2.87356 2.10691 2.67634 2.06737 2.67548 2.67865 2.65621 2.06496 2.66915 2.07298 2.88473 2.09592 2.09738 2.66139 2.67316 2.06999 2.06682 2.88100 2.08818 2.08796 2.08505 2.08500 2.08857 2.03922 1.78980 2.02421 2.04938 1.93511 1.94929 1.91237 1.93433 1.93565 1.90184 1.88266 1.89593 1.92721 1.92396 1.89697 1.91114 1.92890 1.87498 1.96913 1.87450 1.93789 1.91283 1.91157 1.85393 1.97080 1.90024 1.91706 1.90310 1.91734 1.85133 2.11728 2.07879 2.08667 2.11918 2.09334 2.07033 1.88867 1.98554 1.89142 1.92803 1.88817 1.87954 2.11113 2.10926 2.06279 2.13265 2.07786 2.07267 1.87491 1.93213 1.92004 1.94373 1.89123 1.90135 2.00845 2.17820 2.09653 2.06902 2.08799 2.12617 2.09489 2.09922 2.08858 2.07281 2.07736 2.13278 2.10081 2.09329 2.08903 1.88788 1.94981 1.94711 1.89859 1.89555 1.88377 2.07314 2.06941 2.14063 2.10328 2.09784 2.08204 2.06017 2.10728 2.11570 2.17155 1.87686 2.23475 1.86407 1.88794 1.88766 1.96639 1.96631 1.88847 1.93768 1.93670 1.91451 1.89279 1.89049 1.89040 3.14041 -0.00132 -3.12945 1.06461 -1.04570 0.53859 2.66427 -1.51655 0.00639 -3.12866 -3.13422 1.02804 -1.01356 2.89189 -1.29189 0.81544 0.62219 2.72159 -1.45426 2.59126 -1.54224 0.54759 -1.42883 0.72085 2.81068 -3.03446 -0.92048 1.13019 1.12963 -3.03957 -0.98890 -0.92558 1.18840 -3.04411 -2.98119 -0.87145 1.14846 -0.87553 1.23421 -3.02906 1.17128 -3.00216 -0.98225 -0.83127 1.28504 -2.97795 -2.95286 -0.83655 1.18365 1.26821 -2.89866 -0.87847 0.36322 -2.81073 -1.72453 1.38471 2.53128 -0.64267 0.30587 -2.86371 -1.80883 1.30478 2.45239 -0.71719 -0.07083 3.09839 3.10325 -0.01071 -3.10018 0.03715 0.00964 -3.13622 -3.10994 0.03223 0.00445 -3.13657 -0.74940 -2.86783 1.32437 -2.93354 1.23122 -0.85977 1.29636 -0.82207 -2.91306 3.13946 -0.00200 0.00202 -3.13944 0.00308 -3.13693 -3.13908 0.00409 -0.32791 2.84745 1.75682 -1.35101 -2.44138 0.73398 3.13739 -0.00581 -0.00434 3.13563 -3.09492 0.06968 0.01312 -3.10547 3.09325 -0.05993 -0.01470 3.11530 -3.13926 -0.00332 -0.02144 3.11450 0.00627 3.14044 -3.12376 0.01041 -3.07799 0.07045 -0.95694 2.19151 1.08919 -2.04555 3.13094 -0.00158 -0.00501 -3.13753 0.00351 3.13598 -3.13073 0.00174 -1.05584 1.05048 3.13855 1.01462 3.12095 -1.07417 -3.12592 -1.01959 1.06847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.002703 0.000517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.401066e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 22 23 24 24 25 27 27 27 28 28 28 23 17 22 16 43 26 27 26 7 13 36 8 9 29 10 30 31 11 32 33 12 34 35 12 14 15 16 37 38 17 39 18 40 19 41 18 42 20 21 23 44 24 45 26 46 47 25 25 48 49 28 50 51 52 53 54 1.8296 1.4098 1.4519 1.4558 1.0114 1.3988 1.4978 1.2435 1.4904 1.4846 1.0301 1.5436 1.5456 1.117 1.5435 1.1092 1.1077 1.5269 1.1095 1.106 1.5268 1.1103 1.1067 1.4262 1.4116 1.4134 1.5668 1.1107 1.1036 1.4123 1.0955 1.4117 1.0974 1.5206 1.1149 1.4163 1.094 1.4158 1.4175 1.4056 1.0927 1.4125 1.097 1.5265 1.1091 1.1099 1.4083 1.4146 1.0954 1.0937 1.5246 1.105 1.1049 1.1034 1.1033 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 16 26 7 7 13 6 6 6 8 8 9 7 7 7 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 12 10 10 11 6 6 6 16 16 37 11 11 17 12 12 18 3 3 3 13 13 19 2 2 14 15 15 17 16 16 20 19 19 23 19 19 24 2 2 2 26 26 46 1 1 20 21 21 25 23 23 24 4 4 5 4 4 4 28 28 50 27 27 27 52 52 53 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 22 43 27 13 36 36 8 9 29 9 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 12 14 14 11 15 15 16 37 38 37 38 38 17 39 39 18 40 40 13 19 41 19 41 41 14 18 18 17 42 42 20 21 21 23 44 44 24 45 45 26 46 47 46 47 47 20 25 25 25 48 48 24 49 49 5 22 22 28 50 51 50 51 51 52 53 54 53 54 54 116.8378 102.5475 115.9768 117.417 110.8688 111.6789 109.5692 110.8294 110.9048 108.9706 107.8651 108.6297 110.4184 110.2338 108.6901 109.5012 110.5181 107.4289 112.8261 107.4032 111.0324 109.5959 109.5211 106.2221 112.9149 108.875 109.8409 109.0412 109.8559 106.0742 121.3142 119.1032 119.5568 121.4184 119.9412 118.6216 108.212 113.7599 108.3711 110.4702 108.1848 107.6904 120.9588 120.8512 118.1896 122.1911 119.0528 118.7561 107.4252 110.6988 110.0084 111.3677 108.3629 108.9403 115.0755 124.8015 120.1229 118.5458 119.6314 121.8228 120.028 120.277 119.6669 118.7621 119.0249 122.1993 120.3675 119.9376 119.6916 108.1667 111.7162 111.5615 108.7812 108.6065 107.9329 118.7807 118.5678 122.6508 120.5091 120.1969 119.2926 118.0382 120.7396 121.2202 124.4211 107.5347 128.0429 106.803 108.1717 108.1556 112.6641 112.6609 108.2028 111.0214 110.9649 109.6932 108.4477 108.3175 108.3124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 22 22 17 17 17 43 43 43 27 27 26 26 26 13 13 13 36 36 36 7 7 7 36 36 36 6 6 6 9 9 9 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 30 30 30 31 31 31 7 7 32 32 33 33 8 8 34 34 35 35 9 9 14 14 9 9 12 12 10 10 11 11 6 6 6 37 37 37 38 38 38 11 11 39 39 12 12 40 40 3 3 13 13 41 41 2 2 14 14 16 16 21 21 16 16 20 20 19 19 44 44 19 19 45 45 2 2 46 46 47 47 1 1 20 20 21 21 48 48 4 4 4 50 50 50 51 51 2 2 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 17 17 22 22 22 16 16 16 26 26 27 27 27 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 14 18 26 46 47 13 19 41 5 22 28 50 51 8 9 29 8 9 29 16 37 38 16 37 38 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 12 14 12 14 12 14 11 15 11 15 11 15 10 15 10 15 17 39 17 39 18 40 18 40 3 19 41 3 19 41 3 19 41 2 18 2 18 17 42 17 42 20 21 20 21 20 21 15 42 15 42 23 44 23 44 24 45 24 45 1 25 1 25 25 48 25 48 4 5 4 5 4 5 24 49 24 49 23 49 23 49 52 53 54 52 53 54 52 53 179.9239 -0.0842 -179.296 61.0065 -59.9069 30.8714 152.6622 -86.8833 0.3683 -179.2559 -179.558 58.9244 -58.0531 165.7053 -74.0045 46.7385 35.6804 155.9705 -83.2864 148.4876 -88.3444 31.3938 -81.8656 41.3024 161.0407 -173.8591 -52.7379 64.7579 64.7243 -174.1545 -56.6586 -53.0318 68.0894 -174.4148 -170.7885 -49.907 65.8263 -50.1427 70.7388 -173.5279 67.1295 -171.989 -56.2557 -47.6493 73.6061 -170.6438 -169.2053 -47.9499 67.8002 72.643 -166.1016 -50.3515 20.7865 -161.0685 -98.837 79.308 145.0058 -36.8493 17.5446 -164.0553 -103.6165 74.7835 140.5308 -41.0692 -4.0551 177.5244 177.8082 -0.6124 -177.628 2.1284 0.5501 -179.6934 -178.1892 1.844 0.2554 -179.7114 -42.9492 -164.3216 75.8694 -168.088 70.5395 -49.2694 74.2646 -47.1078 -166.9168 179.8789 -0.1134 0.1162 -179.8761 0.1752 -179.7324 -179.858 0.2345 -18.7907 163.1444 100.654 -77.4109 -139.8796 42.0555 179.7602 -0.3344 -0.2483 179.6571 -177.3245 3.9944 0.7522 -177.9289 177.2295 -3.4352 -0.8423 178.493 -179.8665 -0.1906 -1.2294 178.4465 0.358 179.9331 -178.9789 0.5962 -176.3359 4.0578 -54.8083 125.5854 62.4268 -117.1795 179.3887 -0.0907 -0.2878 -179.7673 0.2025 179.6793 -179.3764 0.1004 -60.4959 60.1866 179.8244 58.1329 178.8154 -61.5468 -179.1031 -58.4206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 377.6926999999997 AuxInfo=1/0/N:28,27,24,21,25,10,15,8,18,20,9,14,13,22,12,19,11,23,7,17,16,26,1,6,3,5,4,2/CRV:3.3,4.3,5.3,7.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,20.3,22.3,26.1/rA:54ClOOOO1NCCCCC3C3CC3C3CC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s10s11;s6;s11;s12;s3s13;s2s14;s15s17;s16;s19;s19;s2;s1s20;s21;s23s24;s4s5s22;s4;s27;s7;s8;s8;s9;s9;s10;s10;s6;s13;s13;s14;s15;s16;s18;s3;s20;s21;s22;s22;s24;s25;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2396242 0.0464650 0.0404359 -13.99036 -10.03195 -9.96829 -9.95725 -9.95661 -9.95632 -9.95257 -9.92909 -9.91828 -9.91552 -9.91080 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-0.07503 0.04610 -0.08673 -0.02278 -0.03561 0.03615 0.10564 0.04477 0.07340 0.03418 0.06302 -0.04048 0.12770 -0.00011 0.03092 -0.04919 -0.04692 -0.01684 0.06177 0.07802 -0.05176 -0.46168 0.33339 -0.47902 0.10866 0.51981 0.14360 0.23458 -0.02351 -0.02892 0.07803 0.05820 0.23603 1.12951 -0.09603 -0.01784 -0.07736 0.03314 0.04344 0.01432 -0.03638 0.57961 -0.27126 0.07348 0.06504 -0.08050 -0.69210 0.18029 0.07752 0.01927 0.15258 -0.11705 0.16525 0.34101 -0.13506 -0.15457 -0.50058 1.04392 0.66459 -0.64084 0.19845 0.21221 1.75289 0.15968 -0.01668 0.12296 0.06118 -0.16575 -0.10261 -0.22480 0.18658 -0.03259 -0.17384 -0.03054 0.26213 0.11735 -0.03742 0.02527 0.00117 -0.14700 -0.36929 0.04116 -0.03626 -0.03003 -0.00798 -0.01062 0.00364 -0.00140 0.11659 -0.00303 0.08761 -0.00001 0.00000 0.00004 -0.00005 0.00180 0.00300 0.01572 -0.08723 0.00233 0.00236 0.00269 -0.01050 -0.05004 -0.00878 -0.02070 -0.10852 0.00026 0.00048 0.00043 -0.00105 0.00019 0.00014 0.00150 0.00002 -0.00001 -0.00069 -0.00016 0.00833 -0.00466 -0.00003 0.00456 -0.00001 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 2.6858 -5.7013 1.2595 6.4269 -126.7732 -169.7858 -176.9809 15.1882 -12.3477 0.3392 31.0734 -11.9392 -19.1343 15.1882 -12.3477 0.3392 368.0988 -142.9867 -10.4876 36.5417 -21.3318 47.1374 77.5094 -27.8739 -2.2079 -34.0044 -22120.9463 -4892.1964 -807.3801 1487.2747 -774.5262 460.4272 -65.6381 75.3345 -34.1774 -5149.0795 -4737.1067 -942.9951 -4.2729 48.9760 171.2925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:28,27,24,21,25,10,15,8,18,20,9,14,13,22,12,19,11,23,7,17,16,26,1,6,3,5,4,2/CRV:3.3,4.3,5.3,7.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,20.3,22.3,26.1/rA:54ClOOOO1NCCCCC3C3CC3C3CC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s10s11;s6;s11;s12;s3s13;s2s14;s15s17;s16;s19;s19;s2;s1s20;s21;s23s24;s4s5s22;s4;s27;s7;s8;s8;s9;s9;s10;s10;s6;s13;s13;s14;s15;s16;s18;s3;s20;s21;s22;s22;s24;s25;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1919626 0.0512243 0.0415167 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= 308 308 308 308 308 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 25200 NPrTT= 126918 LenC2= 17551 LenP2D= 52431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.87D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 310 310 310 310 310 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1667.40048978919 -1667.43862165831 -0.038131869116 -1667.79262137402 -0.353999715713 -1667.24915288081 0.543468493212 -1667.90677663342 -0.657623752611 -1667.95066477767 -0.043888144251 -1667.95479124308 -0.004126465412 -1667.95498135912 -0.000190116034 -1667.95499147546 -0.000010116339 -1667.95499005506 0.000001420398 -1667.95498988385 0.000000171211 -1667.95499049619 -0.000000612346 -1667.95499082968 -0.000000333490 -1667.95499091298 -0.000000083301 -1667.95499091891 -0.000000005926 -1667.95499091916 -0.000000000253 -1667.95499091913 0.000000000034 -1667.95499092 17 1.662618106162e+03 -8.923025569891e+03 3.086419254548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1700485393. IVT= 370218 IEndB= 370218 NGot= 2818572288 MDV= 1137912636 LenX= 1137912636 LenY= 1137796595 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05667739e+00 -2.24307918e+00 4.95535802e-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 17 8 8 8 8 7 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 0.016103676 0.042788149 0.007093163 0.000692858 0.035807003 -0.004829785 -0.005811797 0.021293688 -0.019430615 0.004277008 -0.022568384 0.008065356 -0.008482313 0.031431283 -0.011477775 -0.001729348 0.000715985 -0.010077566 0.010846171 -0.007077223 -0.012704269 0.004961459 0.000257871 -0.000902943 0.002359097 -0.000491436 0.004834224 -0.001915563 -0.002076792 -0.002205902 0.001121599 0.002371083 0.000109129 -0.001464040 -0.008258342 0.002221894 -0.010860018 0.004097807 -0.000090257 -0.005955846 0.008236699 -0.000620665 -0.001176233 0.000277860 -0.001354096 0.000173892 0.003741272 0.011997658 -0.006247571 -0.013541423 -0.000962109 0.006332229 -0.020949349 0.007527745 0.005283739 -0.014565009 -0.006247858 0.010365865 0.007485718 -0.001766580 -0.006657781 -0.007904848 0.001055086 0.004906653 -0.000665085 0.002204408 -0.010549816 -0.031423265 -0.005831111 -0.006517964 -0.002541555 0.002069858 -0.011949582 0.009101565 0.007281316 -0.012379875 -0.014393363 0.011725028 0.021888145 0.020160994 -0.012032321 0.001060052 -0.008825065 0.003182848 0.000422865 0.001887685 0.013124561 -0.006803674 -0.004323058 0.001233172 0.000299484 0.001948177 -0.006163165 -0.005670385 -0.000552073 -0.006263896 -0.002299656 0.006380571 -0.000193647 -0.002528547 -0.004285588 0.006920310 0.003687746 -0.005870320 0.000684964 -0.004291628 -0.011332819 -0.001953122 -0.004661927 0.000852071 0.013255054 0.001634259 0.005536896 -0.000341440 0.000056110 0.005563902 -0.001020696 0.000817315 -0.006247846 0.001210702 -0.006715495 -0.010683666 0.007376401 0.006212693 0.001891608 0.001608449 0.016155114 -0.009588901 -0.007646611 0.004396948 0.000830913 -0.002634294 -0.000513779 -0.006285608 -0.002400529 0.001930799 -0.009208166 0.000235880 0.008338217 -0.006475430 0.004323807 -0.005859565 -0.000181961 0.001967868 -0.001767392 0.005437942 0.002242921 -0.003988020 0.006699509 0.001652857 -0.005026784 0.004455590 -0.004246586 0.003338158 0.000098491 0.005742644 0.001275824 -0.004108821 -0.005045736 0.002886626 0.005075061 -0.002503729 0.042788149 0.009220830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1667.98934197048 -1667.98935943154 -0.000017461062 -1667.98935951327 -0.000000081733 -1667.98935951677 -0.000000003498 -1667.98935955544 -0.000000038670 -1667.98935955913 -0.000000003691 -1667.98935955922 -0.000000000089 -1667.98935955930 -0.000000000076 -1667.98935956 8 1.660741947115e+03 -8.882992379216e+03 3.067649972095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1700485393. IVT= 370218 IEndB= 370218 NGot= 2818572288 MDV= 1137912636 LenX= 1137912636 LenY= 1137796595 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.691263 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22.556674 22.582304 22.586667 22.594641 22.612064 22.613513 22.632246 22.655777 22.662980 22.688748 22.698892 22.706003 22.744042 22.777354 22.799808 31.518873 41.497735 41.524270 41.556660 41.561713 217.720342 137.016896 29.115894 29.115820 29.116964 29.117866 22.048742 15.956290 15.956813 15.956499 15.959922 15.956417 15.958892 15.959813 15.957623 15.954646 15.954718 15.955873 15.955168 15.954433 15.954907 15.954365 15.956987 15.954265 15.956965 15.953602 15.955520 15.956569 15.952906 21.398062 20.479147 20.497396 20.497517 2.478163 2.542957 2.825549 2.402068 1.795291 1.846867 1.506043 2.261650 1.531449 1.574222 1.586677 1.628647 1.605872 1.650666 1.917332 1.650320 1.673598 1.546084 1.614672 1.565428 1.471431 1.480899 1.469511 1.615069 1.659729 1.588136 1.288863 1.255750 1.271952 1.150315 1.372364 1.308277 1.336904 1.501592 1.065704 1.397925 1.412952 1.954035 1.687650 1.309441 1.411855 1.138290 1.523212 1.368100 1.382636 1.410400 1.481805 1.269119 1.296950 1.356769 1.290332 1.128802 1.459420 1.286392 1.291303 1.375309 1.627090 1.510282 1.911331 1.492835 1.682746 1.663350 1.699955 1.769240 1.994469 1.701095 2.142575 2.371178 2.444089 1.279586 1.183734 1.814977 1.877490 1.845664 1.649045 2.144441 1.475942 1.489966 1.493456 1.613435 2.661690 2.315597 1.374168 1.661666 1.481547 1.315003 1.435433 1.261249 1.254975 1.321547 1.503528 1.472014 1.591621 1.234417 1.304327 1.293795 1.404465 1.361426 1.455873 1.299230 1.289099 1.664924 1.378540 1.378930 1.376433 1.157186 1.211440 1.165400 1.468059 1.289614 1.412386 1.475027 1.493541 1.474421 1.396413 1.623209 1.588276 1.617222 1.408857 1.460952 1.382601 1.449419 1.540750 1.661109 1.511237 1.538969 1.538991 1.113329 1.408036 1.732322 1.382198 1.468023 1.436115 1.537572 1.480950 1.463315 1.361885 1.646839 1.489817 1.561979 1.713686 1.629465 1.635882 1.739713 1.487557 1.444924 1.463449 1.584360 1.644382 1.722629 1.844491 1.827988 1.928603 1.783162 1.888621 2.075410 2.030385 1.949377 1.549933 1.926108 1.732268 1.722576 1.807821 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4.955257 5.394641 16.519516 16.516364 16.580170 34.859135 57.407963 57.408869 57.408309 57.404741 57.413062 57.412489 57.407727 57.405569 57.391253 57.401095 57.408640 57.382740 57.407364 57.393832 57.388975 57.379117 57.398147 57.397104 57.392405 57.395736 57.383138 57.385571 80.070821 105.850013 105.842706 105.847132 105.842082 561.919549 1.660741947115D+03 PT18220.500S 2017-08-27T22:00:46.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74381 1.22405 0.97433 1.00984 1.08737 0.92312 1.80096 1.78601 1.80210 0.22712 0.22811 0.22748 0.90460 0.71671 0.91414 0.90399 0.58626 0.95113 1.13219 0.85948 0.93686 0.88712 0.97879 1.17858 1.32366 0.12628 0.34957 0.46071 1.13229 0.85950 0.94204 0.91086 1.24171 1.19402 1.03038 0.41828 0.42365 0.28111 1.13230 0.85935 0.94716 0.87415 1.03667 1.18567 1.23730 0.16799 0.36915 0.42743 1.13251 0.85916 0.97968 0.84169 1.25033 1.09882 1.03930 0.38884 0.23999 0.35794 1.15936 0.83086 0.83334 0.80637 0.93464 0.95828 1.16285 0.11102 0.10752 0.41502 1.17431 0.81407 0.72963 0.55433 0.82275 0.89229 0.89598 0.00149 0.03504 0.11281 1.17424 0.81416 0.72064 0.64470 0.88908 0.88205 0.91293 0.14412 0.12807 0.19458 1.17420 0.81407 0.72430 0.64664 0.86854 0.90701 0.92858 0.09263 0.18228 0.22684 1.17420 0.81415 0.72302 0.63691 0.88654 0.90204 0.91251 0.14981 0.18111 0.18755 1.17435 0.81381 0.75299 0.40875 0.89698 0.92027 0.78370 -0.05361 -0.16388 0.15355 1.17431 0.81385 0.75022 0.40551 0.90768 0.90190 0.80643 -0.09257 -0.12508 0.15654 1.17426 0.81411 0.73295 0.62718 0.87469 0.89179 0.90034 0.07847 0.16944 0.18541 1.17427 0.81397 0.74384 0.57401 0.90645 0.94352 0.80939 0.13111 0.22222 0.24255 1.17434 0.81396 0.74824 0.55867 0.91416 0.93279 0.78784 0.05736 0.20208 0.23197 1.17435 0.81393 0.73865 0.62838 0.91297 0.91766 0.75633 0.11670 0.19004 0.03722 1.17435 0.81396 0.77525 0.26046 0.89285 0.84339 0.84229 -0.09743 -0.00298 0.14601 1.17426 0.81405 0.74491 0.53605 0.93175 0.91617 0.81904 0.16663 0.03739 0.25977 1.17435 0.81389 0.76071 0.34306 0.90984 0.90038 0.80045 -0.21837 -0.22592 0.12625 1.17431 0.81393 0.75005 0.52267 0.93302 0.90941 0.80415 0.22333 0.01225 0.17983 1.17434 0.81402 0.75189 0.54865 0.90709 0.93074 0.80125 0.12334 0.22997 0.22442 1.17426 0.81409 0.74495 0.64133 0.73520 0.93906 0.97501 0.04330 0.15460 0.18379 1.17435 0.81393 0.74988 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74383 1.22402 0.97456 1.01044 1.08690 0.92959 1.80054 1.78793 1.79911 0.22782 0.22850 0.22791 0.89149 0.73424 0.87346 0.93789 0.68443 0.91009 1.13233 0.85933 0.94611 0.90785 0.98553 1.13037 1.31523 0.16560 0.34233 0.46135 1.13234 0.85945 0.94195 0.92955 1.13602 1.21621 1.08748 0.35802 0.43548 0.37622 1.13242 0.85927 0.95120 0.89889 1.01793 1.13710 1.25680 0.19085 0.35856 0.47263 1.13256 0.85912 0.98169 0.85202 1.25312 1.11160 1.00531 0.39436 0.24184 0.36676 1.15935 0.83100 0.82191 0.81296 0.91282 0.95080 1.18032 0.12875 0.15331 0.47120 1.17439 0.81413 0.72965 0.55804 0.77898 0.88792 0.90991 -0.01783 0.03812 0.15482 1.17428 0.81419 0.72047 0.65013 0.87542 0.87410 0.91416 0.13569 0.12050 0.20187 1.17425 0.81407 0.72219 0.67014 0.86295 0.90355 0.91610 0.10158 0.18137 0.20676 1.17425 0.81417 0.72102 0.65976 0.86930 0.89381 0.91478 0.13159 0.17808 0.20082 1.17439 0.81384 0.75198 0.43438 0.89824 0.91309 0.76962 -0.08364 -0.18119 0.18700 1.17435 0.81389 0.74892 0.42832 0.91201 0.89143 0.79104 -0.13416 -0.12030 0.19330 1.17435 0.81417 0.73260 0.64270 0.88240 0.85716 0.88763 0.11961 0.16224 0.16505 1.17430 0.81398 0.74341 0.59692 0.90307 0.94104 0.79818 0.13929 0.20698 0.24829 1.17437 0.81398 0.74735 0.57694 0.92060 0.92518 0.77115 0.04117 0.18879 0.24889 1.17441 0.81400 0.73715 0.62333 0.88252 0.91307 0.76066 0.07977 0.15190 0.05263 1.17445 0.81399 0.77492 0.30968 0.89896 0.81566 0.81957 -0.12293 -0.02320 0.19273 1.17430 0.81411 0.74348 0.54744 0.93615 0.89632 0.81012 0.15452 0.01227 0.28023 1.17441 0.81394 0.75879 0.40195 0.84157 0.89937 0.84093 0.00348 -0.19139 -0.00365 1.17436 0.81398 0.75025 0.55820 0.86172 0.89018 0.87199 0.24267 -0.02211 0.22576 1.17436 0.81409 0.74910 0.55100 0.84612 0.92916 0.84532 0.16080 0.18476 0.17669 1.17432 0.81412 0.74243 0.65553 0.72261 0.92094 0.97679 0.04462 0.15089 0.17966 1.17452 0.81394 0.75076 0.64789 0.86690 0.80757 0.85255 0.10122 -0.03232 0.09493 1.17442 0.81415 0.75643 0.51475 0.84834 0.90782 0.84701 0.20175 -0.05213 0.19749 1.17438 0.81411 0.75290 0.53252 0.83807 0.94195 0.83635 0.11347 0.13823 0.10389 1.17463 0.81390 0.80405 0.24428 0.80242 0.90788 0.72707 0.07103 0.06479 0.17085 1.17445 0.81424 0.75146 0.59874 0.84121 0.75355 0.97792 0.03666 0.07323 0.19600 1.17421 0.81437 0.72613 0.68267 0.86128 0.92438 0.93577 0.11780 0.20621 0.22840 0.51548 0.26873 0.51420 0.29301 0.51156 0.25791 0.50805 0.25961 0.51409 0.25927 0.51147 0.26888 0.51317 0.25980 0.50375 0.22931 0.51434 0.26065 0.51426 0.24625 0.51115 0.22155 0.51671 0.25346 0.51576 0.28123 0.51691 0.23595 0.46199 0.17574 0.50487 0.18590 0.51572 0.25180 0.50694 0.25207 0.50683 0.25399 0.51544 0.25555 0.51175 0.23281 0.51293 0.25562 0.51278 0.25460 0.50873 0.26142 0.50864 0.26085 0.50692 0.27855 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 Cl O O O O N 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 -0.072745 -0.246030 -0.472721 -0.275652 -0.198383 -0.422410 -0.028122 -0.480800 -0.552946 -0.557579 0.322278 0.301194 -0.437912 -0.565469 -0.408404 -0.189450 0.346174 -0.368946 0.460592 -0.367007 -0.431399 -0.381909 -0.077973 -0.210026 -0.245871 0.219110 -0.217430 -0.671223 0.215791 0.192798 0.230532 0.232347 0.226637 0.219651 0.227028 0.266940 0.225007 0.239490 0.267307 0.229824 0.203009 0.247142 0.362265 0.309228 0.232482 0.240983 0.239177 0.229016 0.255444 0.231452 0.232623 0.229855 0.230504 0.214528 0.00000 1.39219495e+00 -2.36899199e+00 1.55016991e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5386 -6.0214 3.9401 8.0189 -129.7773 -166.9344 -178.5328 18.1120 -18.5852 2.6741 28.6375 -8.5196 -20.1180 18.1120 -18.5852 2.6741 441.7449 -170.0962 106.2256 53.3502 24.1838 154.5395 53.3415 -20.5918 56.4746 -22.4186 -20875.1489 -6335.9652 -713.9033 1514.1935 -1019.6562 430.3336 291.2119 -243.7115 231.5849 -4750.0887 -4332.3036 -1199.2019 221.3291 -147.1385 94.3323 0 -1667.9893596 6.48E-9 6.957E-6 21.2913098,-6.3340968,-14.957213,13.4658627,-13.8176537,1.9881442 C01 [X(C22H26Cl1N1O4)] 1.3921949 -2.368992 1.5501699 @ -0.000005126 -0.000012566 0.000002851 -0.000003869 -0.000004318 0.000001901 -0.000020512 0.000003475 0.000018644 -0.000014727 0.000008136 -0.000005042 -0.000005513 0.000009502 -0.000001049 -0.000005594 0.000012102 0.000016696 -0.000005045 -0.000003752 0.000001092 0.000004674 -0.000001020 0.000002947 0.000005316 0.000001267 0.000001561 -0.000003239 0.000001087 0.000001277 0.000000038 0.000005690 -0.000002623 -0.000001188 -0.000002176 0.000000891 0.000019177 -0.000026090 0.000006658 -0.000004762 -0.000002490 0.000002786 0.000000565 0.000005248 0.000003074 0.000002015 0.000020477 -0.000041706 0.000005440 0.000007536 0.000000918 -0.000001119 -0.000008703 0.000002045 0.000004217 -0.000005923 -0.000004008 -0.000003925 -0.000006624 0.000000770 -0.000006802 0.000004456 0.000001876 -0.000001680 0.000007249 0.000000264 0.000007113 0.000018664 -0.000012768 0.000001090 -0.000004656 -0.000003736 -0.000003381 -0.000005514 -0.000000834 0.000018834 -0.000016671 0.000006057 0.000004429 -0.000000592 0.000006035 -0.000000511 -0.000000908 0.000003017 -0.000000093 0.000003524 -0.000002053 0.000001569 -0.000000665 0.000001618 -0.000000123 -0.000000915 0.000000550 -0.000001488 -0.000004085 -0.000000906 -0.000001728 0.000000304 -0.000002601 0.000003014 -0.000001186 0.000001254 0.000001347 -0.000000688 -0.000000056 0.000002390 0.000001135 -0.000005241 -0.000001283 0.000001472 -0.000001866 0.000001432 0.000001597 -0.000001325 0.000000951 0.000000533 0.000000440 0.000000758 -0.000000006 0.000002743 -0.000003109 -0.000007116 0.000003352 0.000001222 0.000004375 0.000002415 0.000013081 -0.000011959 0.000000895 0.000000534 -0.000001297 -0.000001360 0.000001752 -0.000002139 -0.000002413 0.000001231 -0.000000457 0.000000740 -0.000000568 0.000000722 0.000001620 -0.000001049 0.000000756 -0.000002710 -0.000001256 0.000000007 -0.000004536 -0.000003612 0.000002990 -0.000002109 0.000000176 0.000001630 -0.000000664 -0.000001081 0.000003844 0.000000502 -0.000000051 0.000002406 0.000001056 0.000000069 0.000002332 0.000001059 377.6926999999997 AuxInfo=1/0/N:28,27,24,21,25,10,15,8,18,20,9,14,13,22,12,19,11,23,7,17,16,26,1,6,3,5,4,2/CRV:3.3,4.3,5.3,7.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,20.3,22.3,26.1/rA:54ClOOOO1NCCCCC3C3CC3C3CC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s10s11;s6;s11;s12;s3s13;s2s14;s15s17;s16;s19;s19;s2;s1s20;s21;s23s24;s4s5s22;s4;s27;s7;s8;s8;s9;s9;s10;s10;s6;s13;s13;s14;s15;s16;s18;s3;s20;s21;s22;s22;s24;s25;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000121889 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H26ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.6926999999997 0 1 AuxInfo=1/0/N:28,27,24,21,25,10,15,8,18,20,9,14,13,22,12,19,11,23,7,17,16,26,1,6,3,5,4,2/CRV:3.3,4.3,5.3,7.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,20.3,22.3,26.1/rA:54ClOOOO1NCCCCC3C3CC3C3CC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s10s11;s6;s11;s12;s3s13;s2s14;s15s17;s16;s19;s19;s2;s1s20;s21;s23s24;s4s5s22;s4;s27;s7;s8;s8;s9;s9;s10;s10;s6;s13;s13;s14;s15;s16;s18;s3;s20;s21;s22;s22;s24;s25;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21817.inp" -scrdir="/scratch/" chk=000121889-Freq.chk nprocshared=8 mem=21GB #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 000121889 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 35 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 (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| 0.000234 0.000052 0.104902 0.023091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.003996e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2486.6110964774 340 788 340 107 107 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 54 54 54 1.00e+00 60 F C22H26ClNO4 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 0 377.6926999999997 AuxInfo=1/0/N:28,27,24,21,25,10,15,8,18,20,9,14,13,22,12,19,11,23,7,17,16,26,1,6,3,5,4,2/CRV:3.3,4.3,5.3,7.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,20.3,22.3,26.1/rA:54ClOOOO1NCCCCC3C3CC3C3CC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s10s11;s6;s11;s12;s3s13;s2s14;s15s17;s16;s19;s19;s2;s1s20;s21;s23s24;s4s5s22;s4;s27;s7;s8;s8;s9;s9;s10;s10;s6;s13;s13;s14;s15;s16;s18;s3;s20;s21;s22;s22;s24;s25;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1919626 0.0512243 0.0415167 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= 25200 NPrTT= 126918 LenC2= 17551 LenP2D= 52431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.87D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 310 310 310 310 310 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1667.48245443574 -1667.47680018917 0.005654246569 -1667.81184426310 -0.335044073933 -1667.06853198019 0.743312282909 -1667.91666970193 -0.848137721740 -1667.98248163857 -0.065811936633 -1667.98897151575 -0.006489877182 -1667.98918606836 -0.000214552610 -1667.98920746613 -0.000021397776 -1667.98933556192 -0.000128095781 -1667.98933333431 0.000002227604 -1667.98933639354 -0.000003059226 -1667.98933628595 0.000000107589 -1667.98933644043 -0.000000154478 -1667.98933644543 -0.000000005006 -1667.98933644580 -0.000000000371 -1667.98933644576 0.000000000040 -1667.98933645 17 1.660742024506e+03 -8.882992526681e+03 3.067650069251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1700485957. IVT= 370782 IEndB= 370782 NGot= 2818572288 MDV= 1137912072 LenX= 1137912072 LenY= 1137796031 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1700131312. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 5.17D+02 9.08D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 1.81D+02 2.67D+00. 162 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 9.10D-01 1.52D-01. 162 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 6.20D-04 2.56D-03. 106 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 8.56D-08 2.37D-05. 9 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 8.29D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 3.02D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.66D-15 Solved reduced A of dimension 766 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.514 -11.938 309.290 -20.938 9.098 170.803 489.696 -7.538 568.694 -49.889 29.310 309.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5437.600S 2017-08-27T22:12:26.000+02:00 -100.69126 -18.81148 -18.79727 -18.76904 -18.74020 -14.00835 -10.03720 -9.97632 -9.96569 -9.96317 -9.95981 -9.95439 -9.94324 -9.93506 -9.91987 -9.91746 -9.91462 -9.91374 -9.91067 -9.91001 -9.90903 -9.90833 -9.90769 -9.90767 -9.90671 -9.90304 -9.90175 -9.89977 -9.17029 -6.99598 -6.98241 -6.98201 -1.01519 -0.97673 -0.93816 -0.92039 -0.84138 -0.80096 -0.78825 -0.75538 -0.74158 -0.72242 -0.70440 -0.70060 -0.68800 -0.67198 -0.66343 -0.64534 -0.63735 -0.58856 -0.58466 -0.56224 -0.55422 -0.54619 -0.54463 -0.52162 -0.51624 -0.49995 -0.48350 -0.46693 -0.46025 -0.45521 -0.45124 -0.44375 -0.43489 -0.43102 -0.42918 -0.41766 -0.41560 -0.40374 -0.40172 -0.39864 -0.39504 -0.38635 -0.37728 -0.37618 -0.37289 -0.36933 -0.36307 -0.36067 -0.35871 -0.35503 -0.34848 -0.34213 -0.33241 -0.32962 -0.32771 -0.31931 -0.31737 -0.31125 -0.31079 -0.30738 -0.29617 -0.28906 -0.28318 -0.27990 -0.27073 -0.27026 -0.26170 -0.25722 -0.23432 -0.22983 -0.22144 -0.21679 -0.20882 -0.19836 -0.19227 -0.05273 -0.04235 -0.04065 -0.04013 -0.02631 -0.00495 0.02973 0.04721 0.06387 0.07656 0.08059 0.08338 0.08486 0.08724 0.08779 0.09229 0.09778 0.09999 0.10439 0.10653 0.10973 0.12077 0.12431 0.13342 0.13668 0.13999 0.14183 0.14699 0.15070 0.15392 0.15534 0.15561 0.15850 0.16387 0.16497 0.16964 0.17542 0.17653 0.17778 0.18495 0.19140 0.19313 0.19641 0.20169 0.20397 0.20831 0.21397 0.22317 0.22725 0.23156 0.23509 0.24149 0.24576 0.24790 0.25061 0.26236 0.26470 0.26757 0.27183 0.27285 0.27461 0.28325 0.28525 0.28875 0.29298 0.29892 0.30257 0.30675 0.31080 0.31562 0.32361 0.32513 0.33915 0.34328 0.34439 0.34621 0.35005 0.35244 0.35824 0.36392 0.36531 0.37154 0.37436 0.37797 0.38691 0.38934 0.39276 0.39560 0.40008 0.40595 0.40759 0.41208 0.41640 0.42168 0.42478 0.42876 0.43063 0.43809 0.44216 0.44962 0.45252 0.46192 0.46480 0.47993 0.48689 0.49297 0.49859 0.50276 0.50741 0.51950 0.52056 0.52956 0.53317 0.54522 0.55682 0.58081 0.58329 0.59892 0.61233 0.61684 0.62395 0.63088 0.63664 0.64075 0.64698 0.66420 0.67888 0.68299 0.70089 0.71058 0.72418 0.73904 0.74403 0.75640 0.76894 0.77405 0.78214 0.79012 0.79447 0.80657 0.81688 0.82740 0.83771 0.85002 0.85906 0.86293 0.86463 0.88808 0.89357 0.90419 0.91260 0.91851 0.93045 0.94447 0.94952 0.96087 0.97095 0.97706 0.98981 0.99409 1.00337 1.01510 1.02270 1.02785 1.03110 1.05189 1.05741 1.05862 1.06424 1.06827 1.07518 1.08608 1.09102 1.10831 1.12856 1.13171 1.14234 1.15053 1.15372 1.17303 1.18129 1.19966 1.21429 1.23200 1.25158 1.25549 1.26695 1.29043 1.31704 1.32960 1.35019 1.37688 1.43357 1.46225 1.46355 1.51527 1.57985 1.64044 1.71571 1.75958 1.80581 5.88712 5.91909 5.92193 8.81886 22.30005 22.32101 22.40039 22.48045 22.50964 22.52653 22.53983 22.55667 22.58231 22.58667 22.59464 22.61206 22.61351 22.63225 22.65578 22.66298 22.68875 22.69889 22.70600 22.74404 22.77735 22.79981 31.51888 41.49774 41.52427 41.55665 41.56171 217.72034 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 Cl O O O O N 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 -0.072729 -0.246026 -0.472747 -0.275639 -0.198388 -0.422292 -0.028250 -0.480783 -0.552945 -0.557663 0.322449 0.301110 -0.437850 -0.565518 -0.408452 -0.189382 0.346185 -0.368972 0.460604 -0.367073 -0.431294 -0.381929 -0.078060 -0.210045 -0.245806 0.219140 -0.217500 -0.671165 0.215829 0.192803 0.230539 0.232332 0.226641 0.219671 0.227037 0.266903 0.224953 0.239471 0.267349 0.229834 0.202981 0.247162 0.362258 0.309236 0.232451 0.240984 0.239181 0.229018 0.255426 0.231470 0.232638 0.229844 0.230492 0.214516 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 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.072729 -0.246026 -0.110489 -0.275639 -0.198388 -0.155388 0.187579 -0.057441 -0.093972 -0.110955 0.322449 0.301110 0.026574 -0.298169 -0.178618 0.013598 0.346185 -0.121810 0.460604 -0.057837 -0.198842 0.098235 -0.078060 0.018973 0.009620 0.219140 0.246608 0.003687 0.00000 -1.43076369e+00 -2.46946375e+00 -1.34482373e+00 3.33514327e+02 -1.19378529e+01 3.09289677e+02 -2.09377629e+01 9.09763499e+00 1.70803460e+02 -5.1980 -2.9630 0.0006 0.0012 0.0018 3.0985 4.9216 8.3843 12.6268 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.5443 8.3574 12.3618 27.2792 30.0731 37.8405 47.8538 49.6993 63.8595 96.7595 103.2725 116.2216 123.3347 147.2122 151.5166 169.4958 175.1889 181.9627 204.2590 216.6748 228.4928 242.9636 253.3600 288.5086 306.4543 326.6637 334.8455 360.5680 371.9219 390.6658 397.3690 417.5052 436.5066 444.6175 457.1599 470.0159 487.8079 535.9193 552.1614 564.9365 569.4573 581.3301 608.2782 640.0339 664.0063 675.1622 683.9722 701.4784 707.3039 726.5353 753.6147 784.1259 788.2446 798.9292 800.3261 823.4476 830.9628 839.3083 881.7979 894.6311 898.0089 907.5273 916.2196 918.5425 923.3481 930.6630 944.0531 971.5474 984.5359 988.2139 1003.4852 1012.9156 1019.5168 1034.8718 1039.8200 1056.9078 1067.0981 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