Gaussian 09 GINC-KIMIK2073 CBGUSER 000148126 EM64L-G09RevD.01 23-Jul-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 371.70799999999974 0 1 AuxInfo=1/0/N:26,23,24,16,17,14,15,11,12,21,22,18,19,7,13,28,27,10,9,8,25,20,5,6,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51ClOOOC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s8;s8;s1s7;s9;s9;s10;s10;s11;s12;s2s18s19;s14;s15;s16;s17;s3s21s22;s23s24;s2;s4s27;s7;s7;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s27;s27;s28;s28;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22690.inp" -scrdir="/scratch/" chk=000148126.chk nprocshared=4 mem=3GB #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 000148126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 35 16 16 16 12 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 34.9688527 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 27 27 28 28 13 20 27 25 50 28 51 6 7 10 8 9 13 29 30 11 12 14 15 16 17 18 31 19 32 33 34 21 35 22 36 23 37 24 38 20 39 20 40 25 41 25 42 26 43 26 44 45 28 46 47 48 49 1.7801 1.3608 1.4268 1.3608 0.9726 1.4224 0.9726 1.3753 1.5228 1.4843 1.5003 1.4544 1.5265 1.0988 1.096 1.3725 1.3724 1.3948 1.3949 1.3803 1.3802 1.3949 1.0859 1.3948 1.0859 1.0915 1.0939 1.3948 1.0875 1.3949 1.0874 1.3949 1.0864 1.3948 1.0865 1.3949 1.086 1.3948 1.0867 1.3949 1.0865 1.3948 1.0868 1.3948 1.086 1.3949 1.0861 1.086 1.5165 1.0953 1.0978 1.0935 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 25 28 6 6 7 5 5 8 5 5 5 13 13 29 6 6 11 6 6 14 5 5 16 8 8 18 8 8 19 1 1 1 7 7 33 9 9 21 9 9 22 10 10 23 10 10 24 11 11 20 12 12 20 2 2 18 14 14 25 15 15 25 16 16 26 17 17 26 3 3 21 23 23 24 2 2 2 28 28 46 4 4 4 27 27 48 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 50 51 7 10 10 8 9 9 13 29 30 29 30 30 11 12 12 14 15 15 16 17 17 18 31 31 19 32 32 7 33 34 33 34 34 21 35 35 22 36 36 23 37 37 24 38 38 20 39 39 20 40 40 18 19 19 25 41 41 25 42 42 26 43 43 26 44 44 21 22 22 24 45 45 28 46 47 46 47 47 27 48 49 48 49 49 117.0813 108.9072 107.483 124.2318 122.4998 113.2282 118.7693 120.7065 120.524 112.1823 109.7513 110.771 109.5378 109.8608 104.452 118.3169 118.3596 123.3234 119.9897 120.0023 120.008 118.9303 118.9399 122.1298 118.3364 122.1669 119.494 118.3366 122.1558 119.5076 110.2875 107.2201 107.0091 112.4947 111.4103 108.1756 119.9998 120.9841 119.016 119.9833 120.9781 119.0387 118.9389 121.7408 119.32 118.9311 121.6734 119.3955 120.0035 117.6389 122.3355 120.0111 119.6765 120.3124 120.0144 119.9966 119.989 120.002 119.6604 120.3376 120.0134 119.2699 120.7168 119.9941 120.0013 120.0046 120.0075 120.0004 119.9921 120.0123 119.9941 119.9936 119.9986 119.9973 120.0042 109.0456 109.5125 110.9169 109.9528 107.439 109.944 109.0421 108.6901 107.734 111.155 111.1414 108.9852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 20 20 20 50 50 51 51 51 7 7 10 10 6 6 6 10 10 10 6 6 7 7 5 5 9 9 5 5 8 8 5 5 5 29 29 29 30 30 30 6 6 12 12 6 6 11 11 6 6 15 15 6 6 14 14 5 5 17 17 5 5 16 16 8 8 31 31 8 8 32 32 9 9 35 35 9 9 36 36 10 10 37 37 10 10 38 38 11 11 39 39 12 12 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 2 2 2 46 46 46 47 47 47 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 20 20 27 27 27 25 25 28 28 28 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 18 19 28 46 47 21 22 27 48 49 8 9 8 9 13 29 30 13 29 30 16 17 16 17 11 12 11 12 14 15 14 15 1 33 34 1 33 34 1 33 34 18 31 18 31 19 32 19 32 21 35 21 35 22 36 22 36 23 37 23 37 24 38 24 38 20 39 20 39 20 40 20 40 25 41 25 41 25 42 25 42 26 43 26 43 26 44 26 44 2 19 2 19 2 18 2 18 3 22 3 22 3 21 3 21 24 45 24 45 23 45 23 45 4 48 49 4 48 49 4 48 49 -30.0157 150.0083 -150.9684 88.6778 -32.8461 -179.996 0.0151 -57.963 -179.2817 62.7649 2.5904 -177.5267 -179.8739 0.009 -90.1225 147.8629 33.0417 92.1392 -29.8754 -144.6967 89.9922 -90.0306 -92.2248 87.7524 89.9126 -90.1303 -89.9705 89.9866 90.1568 -89.8739 -89.9623 90.0069 179.3981 59.7486 -61.9208 -58.4657 -178.1153 60.2154 55.7233 -63.9263 174.4044 179.968 0.5754 0.0132 -179.3794 -179.9621 0.1363 -0.0074 -179.9089 179.9699 -0.0624 0.0007 179.9684 -179.964 0.0688 0.0052 -179.962 179.9715 -0.2016 -0.0049 179.822 -179.9704 -0.0309 0.006 179.9454 -0.0058 -178.3347 179.4034 1.0746 -0.0058 -179.9452 179.8984 -0.041 -0.0031 179.9758 -179.9715 0.0074 -0.0087 -179.9767 179.9592 -0.0088 0.0062 179.9417 -179.825 0.1106 -0.0084 -180.0 -179.9493 0.0592 -179.9828 -0.0068 -1.735 178.2411 179.9887 0.0127 -0.0723 179.9517 -179.9893 -0.0003 0.032 -179.9791 179.9951 0.0062 -0.0373 179.9738 -0.0087 179.9758 -179.9443 0.0402 0.0099 -179.9747 -179.9986 0.0169 59.118 178.9237 -59.499 179.2006 -60.9937 60.5835 -61.1688 58.637 -179.7858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120951 LenC2= 19524 LenP2D= 59681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.70D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.00409 0.00493 0.00564 0.00697 0.00975 0.01210 0.01383 0.01750 0.01888 0.01942 0.01998 0.02052 0.02090 0.02143 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02161 0.02166 0.02169 0.02171 0.02194 0.02207 0.02214 0.02219 0.02236 0.02269 0.02279 0.02297 0.02327 0.02376 0.02451 0.02465 0.03553 0.04410 0.04814 0.05243 0.05612 0.05709 0.05733 0.05879 0.05963 0.09240 0.10953 0.11559 0.12879 0.13286 0.13885 0.15038 0.15644 0.15897 0.15997 0.15999 0.16000 0.16000 0.16000 0.16004 0.16007 0.16018 0.16021 0.16040 0.16069 0.16131 0.16227 0.16393 0.19305 0.21495 0.21794 0.22002 0.22008 0.22034 0.22165 0.22305 0.22461 0.22765 0.22983 0.23412 0.23682 0.23980 0.24283 0.24923 0.25021 0.25204 0.25486 0.25754 0.27685 0.29745 0.29828 0.30240 0.30884 0.31585 0.33682 0.33959 0.34028 0.34222 0.34324 0.34372 0.34416 0.34532 0.34750 0.34985 0.35128 0.35159 0.35194 0.35203 0.35227 0.35253 0.35273 0.35275 0.35298 0.35321 0.35392 0.35438 0.36592 0.37708 0.39756 0.42180 0.42208 0.42423 0.42544 0.42674 0.43378 0.43974 0.45590 0.46218 0.46417 0.46451 0.46486 0.46539 0.47055 0.47234 0.48292 0.48793 0.49891 0.50177 0.52155 0.52814 0.52937 0.53199 0.56095 0.57739 RFO step: Lambda=-1.96180382D-07. 1 2 3 0.00149338 0.00000104 0.00000000 0.00000060 0.00000008 0.00000008 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 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 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 3.58784 2.65405 2.79349 2.65601 1.86974 2.76545 1.87435 2.62182 2.89423 2.83532 2.83326 2.83502 2.90109 2.09305 2.08065 2.68187 2.69469 2.69186 2.68580 2.69165 2.69003 2.66875 2.07017 2.65383 2.06963 2.07913 2.07760 2.65613 2.06825 2.66504 2.07024 2.66431 2.06928 2.66865 2.07157 2.67560 2.06690 2.67905 2.06807 2.67295 2.06708 2.67576 2.07502 2.67439 2.07090 2.67171 2.07098 2.07045 2.88676 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2.08440 2.09776 2.06438 1.93581 1.87568 2.13240 2.14512 2.00562 2.13640 2.13813 2.00758 1.95732 1.90607 1.93723 1.88015 1.91583 1.86395 2.13046 2.10223 2.04991 2.12217 2.10597 2.05407 2.10481 2.12020 2.05671 2.12814 2.08068 2.07404 2.11999 2.07924 2.08390 1.92150 1.83282 1.83536 1.97059 1.96677 1.92711 2.12172 2.08126 2.08017 2.11979 2.08228 2.08111 2.11398 2.07666 2.09254 2.11381 2.09202 2.07716 2.08182 2.08427 2.11707 2.09265 2.11669 2.07384 2.17250 2.01716 2.09344 2.08733 2.11952 2.07632 2.08608 2.09479 2.10230 2.10028 2.08841 2.09449 2.09949 2.08844 2.09526 2.04004 2.14604 2.09705 2.08194 2.10088 2.10035 1.83798 1.92255 1.91235 1.94304 1.92965 1.91688 1.94805 1.84407 1.94199 1.91716 1.91013 1.90102 -0.04495 3.11096 -3.07449 1.11183 -0.99876 3.13046 -0.00020 -0.95217 -3.03539 1.18720 0.20632 -2.88282 -2.94578 0.24825 -2.04911 2.15132 0.10085 1.10221 -0.98054 -3.03101 0.82696 -2.37414 -2.32445 0.75764 0.88885 -2.29035 -2.30155 0.80243 0.76083 -2.42928 -2.33190 0.76117 -3.09558 1.14555 -1.05271 -0.99769 -3.03975 1.04518 1.02565 -1.01641 3.06851 3.12823 0.01401 0.02318 -3.09104 -3.13622 0.01580 -0.03055 3.12147 3.11236 -0.01936 0.01790 -3.11382 -3.12321 0.02358 -0.02829 3.11849 3.09876 -0.03844 0.01455 -3.12265 -3.10478 0.05853 -0.02110 -3.14098 -0.00090 -3.13468 3.11342 -0.02036 0.01561 -3.12701 -3.13644 0.00412 0.00254 -3.13389 3.13426 -0.00217 0.01812 -3.12970 -3.12866 0.00670 -0.00088 -3.13909 3.13629 -0.00192 0.01403 -3.12758 3.13409 -0.00752 3.14150 -0.01499 -0.00805 3.11864 3.13576 0.00778 -0.00483 -3.13281 3.13881 -0.01339 -0.00781 3.12317 3.13357 0.00325 -0.00177 -3.13209 -0.00671 3.13999 3.13149 -0.00500 0.00021 3.13670 -3.14136 -0.00487 1.12230 -3.12150 -1.03520 -3.07759 -1.03820 1.04809 -0.94183 1.09756 -3.09934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000018 0.005424 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.405248e-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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 27 27 28 28 13 20 27 25 50 28 51 6 7 10 8 9 13 29 30 11 12 14 15 16 17 18 31 19 32 33 34 21 35 22 36 23 37 24 38 20 39 20 40 25 41 25 42 26 43 26 44 45 28 46 47 48 49 1.8986 1.4045 1.4783 1.4055 0.9894 1.4634 0.9919 1.3874 1.5316 1.5004 1.4993 1.5002 1.5352 1.1076 1.101 1.4192 1.426 1.4245 1.4213 1.4244 1.4235 1.4122 1.0955 1.4043 1.0952 1.1002 1.0994 1.4056 1.0945 1.4103 1.0955 1.4099 1.095 1.4122 1.0962 1.4159 1.0938 1.4177 1.0944 1.4145 1.0939 1.416 1.0981 1.4152 1.0959 1.4138 1.0959 1.0956 1.5276 1.1094 1.108 1.103 1.1101 -DE/DX = -0.0001|-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 = -0.0001|-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 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 20 25 28 6 6 7 5 5 8 5 5 5 13 13 29 6 6 11 6 6 14 5 5 16 8 8 18 8 8 19 1 1 1 7 7 33 9 9 21 9 9 22 10 10 23 10 10 24 11 11 20 12 12 20 2 2 18 14 14 25 15 15 25 16 16 26 17 17 26 3 3 21 23 23 24 2 2 2 28 28 46 4 4 4 27 27 48 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 50 51 7 10 10 8 9 9 13 29 30 29 30 30 11 12 12 14 15 15 16 17 17 18 31 31 19 32 32 7 33 34 33 34 34 21 35 35 22 36 36 23 37 37 24 38 38 20 39 39 20 40 40 18 19 19 25 41 41 25 42 42 26 43 43 26 44 44 21 22 22 24 45 45 28 46 47 46 47 47 27 48 49 48 49 49 118.2665 110.9119 107.4676 122.1836 122.912 114.9021 122.3982 122.5215 115.0196 112.1432 109.2139 110.9942 107.7148 109.7811 106.7939 122.0605 120.4401 117.466 121.5949 120.6587 117.6902 120.5963 121.4769 117.844 121.9251 119.2201 118.8367 121.458 119.1418 119.3975 110.0887 104.9877 105.1474 112.9284 112.6878 110.4299 121.5644 119.2493 119.184 121.4547 119.3113 119.2334 121.1204 118.99 119.8891 121.111 119.8733 119.0042 119.2785 119.4162 121.3038 119.8999 121.2827 118.8174 124.4669 115.5792 119.9487 119.5954 121.4402 118.9638 119.5229 120.0182 120.4579 120.3373 119.659 120.0034 120.291 119.6613 120.0477 116.8875 122.9561 120.1534 119.2865 120.3714 120.3415 105.308 110.1404 109.5575 111.3417 110.5568 109.8437 111.6051 105.6604 111.2668 109.8431 109.4552 108.9168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 27 27 20 20 20 50 50 51 51 51 7 7 10 10 6 6 6 10 10 10 6 6 7 7 5 5 9 9 5 5 8 8 5 5 5 29 29 29 30 30 30 6 6 12 12 6 6 11 11 6 6 15 15 6 6 14 14 5 5 17 17 5 5 16 16 8 8 31 31 8 8 32 32 9 9 35 35 9 9 36 36 10 10 37 37 10 10 38 38 11 11 39 39 12 12 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 2 2 2 46 46 46 47 47 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 20 20 27 27 27 25 25 28 28 28 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 18 19 28 46 47 21 22 27 48 49 8 9 8 9 13 29 30 13 29 30 16 17 16 17 11 12 11 12 14 15 14 15 1 33 34 1 33 34 1 33 34 18 31 18 31 19 32 19 32 21 35 21 35 22 36 22 36 23 37 23 37 24 38 24 38 20 39 20 39 20 40 20 40 25 41 25 41 25 42 25 42 26 43 26 43 26 44 26 44 2 19 2 19 2 18 2 18 3 22 3 22 3 21 3 21 24 45 24 45 23 45 23 45 4 48 49 4 48 49 4 48 -2.6626 178.1651 -176.049 63.8002 -57.1295 179.3724 0.0029 -54.5608 -173.9142 68.0248 11.7948 -165.2294 -168.7814 14.1944 -117.3644 123.3143 5.8324 63.169 -56.1524 -173.6343 47.3527 -136.0292 -133.185 43.4331 50.9829 -131.1707 -131.7859 46.0605 43.5861 -139.2029 -133.6413 43.5697 -177.2641 65.7552 -60.2339 -57.0673 -174.0479 59.9629 58.859 -58.1217 175.8891 179.2423 0.8087 1.3349 -177.0987 -179.704 0.9007 -1.7609 178.8437 178.3207 -1.1174 1.0301 -178.4079 -178.9352 1.352 -1.618 178.6692 177.5659 -2.1735 0.8278 -178.9116 -177.9115 3.3364 -1.2037 -179.9557 -0.0512 -179.5976 178.3882 -1.1582 0.9011 -179.1601 -179.7051 0.2337 0.1369 -179.5605 179.5753 -0.1221 1.032 -179.3173 -179.255 0.3957 -0.0491 -179.8555 179.688 -0.1184 0.8039 -179.1973 179.5665 -0.4346 179.9988 -0.8628 -0.4636 178.6748 179.6586 0.4461 -0.2817 -179.4942 179.8497 -0.7621 -0.4453 178.9428 179.5379 0.1883 -0.1113 -179.4609 -0.3797 179.9087 179.426 -0.2856 0.007 179.7187 -179.9918 -0.2801 64.2821 -178.873 -59.3348 -176.363 -59.5182 60.0201 -53.9677 62.8771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 371.70799999999974 AuxInfo=1/0/N:26,23,24,16,17,14,15,11,12,21,22,18,19,7,13,28,27,10,9,8,25,20,5,6,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51ClOOOC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s8;s8;s1s7;s9;s9;s10;s10;s11;s12;s2s18s19;s14;s15;s16;s17;s3s21s22;s23s24;s2;s4s27;s7;s7;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s27;s27;s28;s28;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2196426 0.0956551 0.0730939 -9.96489 -9.95470 -9.94514 -9.94171 -9.91084 -9.90893 -9.90860 -9.90836 -9.90793 -9.90718 -9.90709 -9.90675 -9.90606 -9.90504 -9.90457 -9.90395 -9.90197 -9.90164 -9.90126 -9.90042 -9.90015 -9.89961 -9.89944 -9.16149 -6.98682 -6.97339 -6.97319 -1.00340 -0.99408 -0.94038 -0.80936 -0.79545 -0.78943 -0.78639 -0.74687 -0.71561 -0.69829 -0.69317 -0.68703 -0.68182 -0.67649 -0.66585 -0.63069 -0.59438 -0.58122 -0.57274 -0.56257 -0.55341 -0.54953 -0.54514 -0.53233 -0.50535 -0.50349 -0.49412 -0.46910 -0.46578 -0.44997 -0.44684 -0.43311 -0.43056 -0.42261 -0.41132 -0.41092 -0.40805 -0.40489 -0.39625 -0.39398 -0.38463 -0.38417 -0.38209 -0.37996 -0.37589 -0.37073 -0.36861 -0.35574 -0.34929 -0.34177 -0.33424 -0.33118 -0.32566 -0.32263 -0.31148 -0.30758 -0.29989 -0.29538 -0.29329 -0.27858 -0.27751 -0.27083 -0.24921 -0.24553 -0.23778 -0.23503 -0.22651 -0.22420 -0.21709 -0.21448 -0.20416 -0.19281 -0.04977 -0.04285 -0.03373 -0.03290 -0.03136 -0.02413 -0.01324 0.02854 0.03661 0.04355 0.06616 0.07826 0.08875 0.09255 0.09514 0.09747 0.10470 0.10500 0.11161 0.11388 0.12020 0.12487 0.13020 0.13372 0.13493 0.14164 0.14440 0.15175 0.15570 0.15825 0.16111 0.16532 0.16700 0.17061 0.17502 0.18551 0.18803 0.18937 0.19892 0.20381 0.20587 0.20813 0.21475 0.21721 0.22054 0.22491 0.23138 0.23766 0.23994 0.24534 0.24812 0.26398 0.26878 0.27481 0.27880 0.28158 0.28577 0.29291 0.29595 0.30210 0.30278 0.30492 0.31376 0.31569 0.31820 0.32410 0.32880 0.33311 0.33467 0.34395 0.34864 0.35032 0.35443 0.35944 0.36636 0.36747 0.36834 0.37317 0.37578 0.37921 0.38514 0.39017 0.39362 0.40129 0.40410 0.41252 0.41600 0.41756 0.42393 0.42774 0.43240 0.43539 0.43564 0.43950 0.45691 0.45881 0.46707 0.47198 0.47595 0.48660 0.49301 0.49707 0.50273 0.51094 0.51315 0.51632 0.52850 0.54016 0.54539 0.55062 0.56511 0.57180 0.58085 0.58724 0.59151 0.59256 0.61725 0.62980 0.64100 0.64458 0.64863 0.65005 0.65779 0.66049 0.66587 0.66692 0.67308 0.68677 0.69748 0.70351 0.71365 0.72479 0.72917 0.73938 0.74565 0.75224 0.76456 0.77141 0.77420 0.78246 0.79015 0.83008 0.83869 0.84671 0.85481 0.86457 0.87019 0.88197 0.89207 0.90954 0.91110 0.92186 0.92550 0.92708 0.93330 0.94429 0.95434 0.95997 0.96198 0.97552 0.98709 1.00669 1.03185 1.03597 1.04578 1.05023 1.06069 1.06585 1.07339 1.08319 1.10433 1.11342 1.12226 1.13646 1.14492 1.15200 1.16008 1.17092 1.17851 1.19567 1.21727 1.22987 1.23770 1.26509 1.26661 1.28738 1.30917 1.32045 1.38034 1.39470 1.42495 1.44441 1.49057 1.54242 1.55119 1.64453 1.73249 1.79816 5.91471 5.91527 5.93023 8.74497 22.26820 22.40033 22.41756 22.48207 22.50688 22.54466 22.56553 22.57191 22.57842 22.58108 22.58432 22.60386 22.60659 22.64745 22.67075 22.68072 22.69680 22.71205 22.71704 22.73359 22.79302 22.79846 22.82229 22.84366 41.48907 41.52521 41.56827 217.63655 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 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0.00024 0.00648 -0.00166 0.00003 0.00067 0.00076 0.00095 0.00298 0.00166 -0.01010 -0.00150 -0.00201 0.00128 0.00049 -0.00010 -0.00002 0.00066 -0.00159 0.00023 0.00063 0.00007 -0.00036 -0.02036 -0.00009 0.00222 0.00031 0.00001 -0.00009 0.00000 0.00091 -0.00018 0.00008 -0.00019 0.00080 0.00010 0.00007 0.00017 0.00019 0.00010 0.00024 0.00046 -0.00054 0.00012 0.00012 0.00006 0.00015 0.00005 0.00005 0.00005 0.00003 0.00001 0.00003 0.00008 0.00005 0.00015 -0.00002 0.00001 0.00001 0.00750 -0.00005 0.00219 -0.00230 0.00036 0.00032 -0.00015 -0.00133 -0.01201 0.00906 -0.00476 -0.00108 -0.00038 0.01233 -0.01512 -0.01378 -0.03827 0.01391 0.00946 -0.02031 0.00808 0.02028 -0.00718 0.01367 0.00694 0.00042 0.00145 0.00016 0.10433 0.02451 0.00230 -0.00341 -0.03466 0.04833 0.00702 -0.00944 0.03915 -0.01891 -0.01913 -0.00465 -0.00391 -0.05911 0.00473 0.02155 -0.02772 -0.00976 0.00932 -0.00495 0.00358 -0.01581 -0.00983 -0.00258 0.00490 0.00726 0.00511 -0.00127 0.01312 -0.01542 0.00147 -0.02840 -0.01598 -0.09087 0.00058 0.00102 -0.00183 -0.00102 -0.00099 -0.00394 0.01399 -0.00374 0.02611 -0.01111 0.02996 -0.01723 -0.00742 0.04444 -0.02846 -0.00496 0.03595 -0.07393 0.00187 0.61613 -0.43132 -0.32581 0.50513 0.18255 -0.18704 0.14030 0.07851 0.27067 -0.16882 -0.25420 -0.04012 -0.18399 -0.54743 -0.66094 0.29532 -0.20485 -0.31474 -0.18212 -0.19740 -0.04379 -0.09565 0.22696 0.04412 0.12320 0.36972 -0.04853 0.13380 -0.21614 -0.18026 -0.19282 0.10208 -0.46215 0.01484 0.05572 -0.07339 -0.23807 0.06565 -0.10378 0.03630 -0.11954 0.09070 0.04424 -0.02416 -0.11786 -0.00995 0.11730 0.03102 -0.09373 0.03781 0.02549 0.03711 -0.02663 -0.16884 -0.03200 0.11916 -0.39280 -0.01308 0.00004 0.36316 -0.04071 0.23143 0.11481 0.35599 0.03888 -0.06385 0.05119 0.00959 -0.05619 -0.03652 -0.04391 -0.09698 0.02977 0.03694 -0.04521 0.02117 -0.04191 -0.17694 0.13362 0.05589 0.18343 -0.12482 -0.06204 -0.00065 -0.05504 0.00859 0.00180 0.02932 -0.10979 0.14417 0.06313 0.01873 0.04722 0.06238 -0.01568 -0.03938 -0.01336 0.11677 -0.21039 0.13776 0.05305 0.01107 0.08410 -0.03154 0.01792 -0.00942 0.05402 0.04687 0.01138 0.01473 0.00261 0.00804 -0.03443 -0.05938 -0.02829 -0.00903 0.01122 -0.00003 -0.00903 0.05435 0.05307 -0.10339 0.11136 0.05207 -0.01248 -0.06785 -0.04713 -0.02619 -0.06337 -0.03789 0.20829 0.11450 0.49979 0.85817 0.15885 -0.63709 -0.16971 -0.14442 0.11513 -0.60326 0.08667 -0.17372 0.10758 0.27367 -0.01185 0.37173 0.31417 0.22566 -1.05716 0.10110 -0.22451 -0.48381 0.79976 0.51910 0.39193 0.43575 0.05787 0.35223 -0.28019 0.19144 0.49299 -0.20833 -0.40253 -0.02750 -0.04422 -0.04910 -0.10127 -0.00524 0.00224 -0.04215 -0.07653 -0.01712 0.13972 -0.00005 -0.10773 0.08708 0.25605 -0.12175 0.26454 -0.20201 0.00789 0.32067 -0.05087 0.02784 -0.02593 0.02047 0.14883 0.00154 0.00817 0.00108 -0.00098 0.00273 -0.01062 -0.01173 0.00841 -0.00335 -0.01599 0.01239 0.00482 -0.00681 -0.00891 0.00414 -0.01684 0.00210 -0.02901 0.00007 0.00792 -0.00148 -0.00494 0.00804 -0.00844 -0.00019 0.02572 0.00028 -0.00559 -0.00417 -0.00155 -0.04661 0.00011 0.00365 -0.00213 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 2.0407 -2.4696 -2.8481 4.2866 -173.3632 -189.9780 -147.9438 15.3573 3.1233 6.6424 -2.9349 -19.5497 22.4845 15.3573 3.1233 6.6424 170.4534 -161.7091 24.8393 68.9084 -101.9914 -102.9335 31.6864 -54.5973 -24.3299 35.8504 -13170.1973 -5492.3545 -1007.1855 921.3976 453.5517 176.2301 257.7387 -76.5781 73.7135 -3068.3696 -2006.1565 -930.7787 118.2808 -185.1368 7.1535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.70799999999974 AuxInfo=1/0/N:26,23,24,16,17,14,15,11,12,21,22,18,19,7,13,28,27,10,9,8,25,20,5,6,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51ClOOOC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s8;s8;s1s7;s9;s9;s10;s10;s11;s12;s2s18s19;s14;s15;s16;s17;s3s21s22;s23s24;s2;s4s27;s7;s7;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s27;s27;s28;s28;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1877702 0.0932761 0.0657057 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= 310 311 311 311 312 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120951 LenC2= 19145 LenP2D= 58130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.51D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 311 311 311 311 312 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1611.97098419212 -1612.10472946604 -0.133745273921 -1612.35062553415 -0.245896068111 -1612.36419021044 -0.013564676289 -1612.40419551642 -0.040005305987 -1612.40819781203 -0.004002295605 -1612.40837106619 -0.000173254164 -1612.40843569301 -0.000064626815 -1612.40844013329 -0.000004440278 -1612.40809117050 0.000348962787 -1612.40810677737 -0.000015606871 -1612.40810452194 0.000002255434 -1612.40810723154 -0.000002709608 -1612.40810724560 -0.000000014059 -1612.40810724789 -0.000000002289 -1612.40810724818 -0.000000000292 -1612.40810724819 -0.000000000004 -1612.40810724822 -0.000000000035 -1612.40810725 18 1.607377272837e+03 -9.024150070999e+03 3.181570135651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 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. 8.02859788e-01 -9.71596013e-01 -1.12054003e+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 17 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026213495 0.033791814 0.005024116 -0.023527852 -0.010166969 0.029913731 0.019246284 -0.023056599 0.013885713 -0.012464851 0.029169088 0.009811731 -0.008634833 -0.003858941 0.003457911 -0.010389694 0.041086739 0.003136166 -0.002790039 -0.006537626 0.005038347 0.060491433 0.006742935 -0.002534405 -0.004862984 0.000115732 -0.001670271 -0.034913479 -0.015707131 -0.002420692 -0.019543638 -0.002760295 -0.016859657 -0.020542273 -0.008102684 0.019469126 0.021065225 -0.021666866 -0.006353790 0.004268042 -0.007221941 0.006363805 0.002586620 -0.004364743 -0.009304174 0.012364251 0.005910526 -0.018478351 0.013163697 0.003140536 0.018856789 0.004495476 0.001356059 -0.019368656 -0.006080114 -0.004236334 0.018448133 0.013883071 0.002496708 -0.007391409 0.003301068 -0.004877668 0.015238124 -0.004252728 0.005243637 -0.010882127 0.006345862 0.003303411 -0.011457861 0.006332884 0.001095894 0.011636938 -0.010086683 0.011582976 -0.000625837 0.013245457 0.003365596 -0.000593459 -0.016365442 0.003380433 -0.023819342 0.001736365 -0.014085899 0.000998409 0.004697337 0.004251392 -0.000738415 -0.007860584 -0.003314669 -0.000915210 0.004771058 0.000611653 -0.003658609 0.004459676 0.000521763 0.003344577 -0.003012623 -0.005820756 -0.000420165 0.005344415 0.001326417 -0.001777520 -0.002305342 0.002738035 0.003854825 -0.002899870 0.003688618 -0.003078420 -0.005105972 -0.001703168 -0.003919867 -0.005043229 -0.001901128 0.003761248 -0.006199367 -0.000433941 -0.002851386 -0.005608844 -0.001102565 0.003580053 0.003789027 -0.004232667 0.002689796 0.003415794 -0.003274821 -0.007139936 0.003515971 0.001376863 -0.005829596 0.003856788 0.000181711 0.005680378 0.006582335 0.001603642 -0.000054984 0.000288440 -0.003400043 -0.010044905 0.004950389 0.004574356 -0.002205842 -0.001475080 0.003868681 -0.003821195 -0.004688413 -0.012813485 -0.004753502 0.006518273 -0.006834355 -0.013122363 0.010152190 -0.005049920 0.011902030 0.060491433 0.011875267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1612.45691833685 -1612.45692441699 -0.000006080134 -1612.45692692857 -0.000002511585 -1612.45711709152 -0.000190162945 -1612.45712993427 -0.000012842756 -1612.45712794251 0.000001991768 -1612.45713023841 -0.000002295899 -1612.45713029747 -0.000000059066 -1612.45713029809 -0.000000000614 -1612.45713029831 -0.000000000227 -1612.45713029839 -0.000000000073 -1612.45713030 11 1.605306031734e+03 -8.886864324980e+03 3.114124168319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 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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22.693722 22.709630 22.719216 22.776096 22.779015 22.784891 22.798042 41.474085 41.514125 41.554253 217.582346 137.017122 29.116214 29.116906 29.119164 15.956837 15.957250 15.958184 15.958942 15.957994 15.953849 15.955232 15.954147 15.953571 15.954017 15.954086 15.953775 15.954572 15.954254 15.954402 15.954285 15.955548 15.954144 15.955838 15.955914 15.955718 15.954617 15.954345 15.954252 21.398333 20.479980 20.497269 20.497524 2.507947 2.584226 2.561337 1.481281 1.516946 1.546502 2.045808 1.815732 1.715309 1.702875 1.643802 1.615527 1.628829 1.728364 1.853833 1.840287 1.654684 1.633742 1.527013 1.508080 1.522075 1.563171 1.540180 1.547851 1.278132 1.391128 1.432528 1.155978 1.409748 1.372398 1.285807 1.324323 1.255442 1.407698 1.366621 1.330747 1.297493 1.344873 1.353377 1.243694 1.266861 1.349519 1.315961 1.207791 1.446395 1.407852 1.318634 1.494839 1.215069 1.707653 1.490879 1.620276 1.240121 1.457119 1.452933 1.383120 1.699823 1.510135 1.897123 1.592670 1.572647 2.066228 1.605750 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2.112666 1.739877 2.158402 2.364109 2.226295 2.095596 2.128393 2.196562 2.090469 2.643693 1.938256 2.412327 2.407141 2.074474 2.395710 1.901321 2.747209 2.832319 2.738646 2.598622 2.954950 2.367522 2.016307 2.479039 2.356300 2.390028 2.198837 2.439680 2.517222 2.547108 2.521871 2.651686 2.865197 2.758292 2.433514 2.375620 2.435020 2.565771 2.566622 2.537917 2.764693 2.779639 2.802602 2.684560 2.773406 2.916917 2.725517 2.811410 2.891462 2.862511 2.738006 2.742461 2.837757 2.813954 2.704918 2.916404 2.650884 2.902541 2.979163 2.949827 2.994395 3.147910 2.984349 3.081193 3.072548 2.896360 2.817233 2.787647 2.659810 2.802898 2.828647 2.622935 2.693477 2.902085 2.784347 2.649025 2.982176 2.766734 2.821482 2.750039 2.995792 2.926672 2.776303 2.718461 2.944773 2.797916 2.825217 2.828704 2.817509 2.882866 2.954291 2.992980 2.931173 4.724423 5.056722 5.398746 16.522089 16.533026 16.562461 34.778515 57.409690 57.405784 57.406335 57.407853 57.412571 57.404589 57.405710 57.405799 57.403331 57.405560 57.402434 57.383048 57.400974 57.381158 57.398583 57.401937 57.396248 57.403951 57.401527 57.399928 57.381296 57.380536 57.382036 57.405945 105.852942 105.845483 105.841369 561.752924 1.605306031734D+03 PT19419.700S 2017-07-23T08:57:56.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 0.74381 1.22407 0.97372 1.01173 1.08116 0.91666 1.79563 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H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74382 1.22405 0.97399 1.01212 1.08038 0.92779 1.79658 1.79029 1.80064 0.22836 0.22882 0.22804 0.83876 0.75870 0.89033 0.86071 0.75003 0.94810 1.13232 0.85938 0.94112 0.90967 0.99174 1.21944 1.22143 0.20865 0.41003 0.39908 1.13231 0.85943 0.94905 0.89888 1.21024 1.04155 1.20140 0.45126 0.27517 0.41114 1.13237 0.85949 0.94796 0.90571 1.17529 1.30315 0.95614 0.42524 0.50937 0.22568 1.17439 0.81383 0.74079 0.49662 0.87995 0.90017 0.79011 -0.11811 -0.07940 0.23560 1.17436 0.81375 0.74535 0.47524 0.88823 0.91241 0.78822 -0.09555 -0.05778 0.25469 1.17425 0.81410 0.71916 0.71614 0.93273 0.86550 0.88369 0.20833 0.09087 0.12811 1.17433 0.81383 0.74400 0.50445 0.89778 0.86223 0.84589 -0.09675 -0.00127 -0.02962 1.17433 0.81382 0.74352 0.50507 0.86710 0.87820 0.85983 -0.02213 -0.04109 -0.07074 1.17438 0.81381 0.74824 0.49442 0.89490 0.82118 0.87584 -0.10568 0.10239 -0.12574 1.17439 0.81388 0.74926 0.57667 0.91226 0.85100 0.84573 0.07752 0.21091 0.18998 1.17440 0.81396 0.75286 0.56171 0.92221 0.84889 0.83556 0.07098 0.17445 0.21787 1.17450 0.81404 0.73382 0.79341 0.89055 0.77083 0.90851 0.22680 0.11887 0.17067 1.17440 0.81392 0.75297 0.56296 0.84427 0.89987 0.86104 0.12240 0.13186 0.20883 1.17439 0.81395 0.75184 0.55833 0.87351 0.87873 0.85579 0.18245 0.08226 0.20946 1.17440 0.81393 0.75319 0.55876 0.90993 0.81497 0.88164 0.08063 0.21289 0.18817 1.17437 0.81400 0.74925 0.56142 0.91235 0.81717 0.88516 0.07798 0.20557 0.21962 1.17430 0.81409 0.74360 0.54676 0.92274 0.85903 0.85932 0.07530 0.17031 0.20533 1.17434 0.81408 0.74782 0.55591 0.91726 0.86691 0.84656 0.07273 0.20213 0.18128 1.17447 0.81401 0.77555 0.31814 0.76252 0.88377 0.88163 -0.04355 0.04740 0.04009 1.17433 0.81410 0.74800 0.54857 0.88389 0.88387 0.86430 0.20240 0.07084 0.16377 1.17432 0.81413 0.74264 0.54053 0.86505 0.90498 0.86652 0.12104 0.19860 0.16536 1.17441 0.81412 0.75478 0.52609 0.90806 0.80841 0.88839 0.04305 0.16683 0.14447 1.17441 0.81412 0.75408 0.53184 0.90754 0.81437 0.88236 0.04249 0.21541 0.10284 1.17448 0.81402 0.77574 0.33282 0.83007 0.79417 0.89699 0.06368 0.01214 0.03303 1.17442 0.81415 0.75459 0.54375 0.92498 0.80764 0.86874 0.14810 0.16669 0.04429 1.17442 0.81415 0.74965 0.61079 0.82131 0.89304 0.87372 0.03919 0.14378 0.15464 1.17439 0.81421 0.74177 0.62304 0.89674 0.95229 0.74338 0.12603 0.19614 0.06970 0.51129 0.25034 0.51142 0.21269 0.51740 0.24906 0.51484 0.22699 0.51345 0.22768 0.51099 0.19898 0.51581 0.22479 0.51540 0.23236 0.51622 0.22953 0.51730 0.25072 0.51597 0.23662 0.51188 0.23913 0.51126 0.23628 0.51338 0.26751 0.51602 0.25710 0.51603 0.25758 0.51572 0.25476 0.51183 0.28425 0.51083 0.25731 0.51368 0.27137 0.51156 0.28270 0.48473 0.16066 0.48354 0.16239 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O O O C 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 -0.081520 -0.292858 -0.430426 -0.440402 0.166050 0.101068 -0.532877 0.285142 0.292078 0.306262 -0.401596 -0.372895 -0.602012 -0.372540 -0.380721 -0.388511 -0.416870 -0.370795 -0.379028 0.345967 -0.354083 -0.393175 -0.228617 -0.239460 0.272870 -0.247348 -0.274700 -0.337688 0.238377 0.275892 0.233541 0.258170 0.258869 0.290034 0.259408 0.252239 0.254258 0.231981 0.247405 0.248990 0.252461 0.219114 0.226886 0.226382 0.229519 0.203927 0.231853 0.214956 0.205742 0.354611 0.354069 0.00000 6.59181569e-01 -1.18520777e+00 -1.27913090e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6755 -3.0125 -3.2512 4.7384 -183.7467 -176.1423 -160.6096 8.9473 11.9834 6.8814 -10.2472 -2.6428 12.8899 8.9473 11.9834 6.8814 265.8985 -303.0181 0.9882 55.6313 -4.5699 -123.6892 6.4681 -46.1923 -36.8956 43.6585 -15391.2840 -6468.8752 -767.4117 22.6484 677.7864 -348.5215 197.9214 -169.1600 -64.4726 -3224.6016 -2141.0038 -1118.5942 62.7843 -159.8317 -89.8746 0 -1612.4571303 5.867E-9 3.915E-5 -7.6185227,-1.9648279,9.5833506,6.6521076,8.9093405,5.1161385 C01 [X(C24H23Cl1O3)] 0.6591816 -1.1852078 -1.2791309 @ 0.000079782 -0.000107868 -0.000038126 -0.000071484 0.000085959 -0.000044577 0.000034060 -0.000010464 0.000020748 -0.000020723 -0.000003188 -0.000012105 0.000037956 0.000072758 -0.000006761 -0.000058613 -0.000027510 -0.000041679 -0.000000068 -0.000074048 0.000034042 0.000166326 0.000019533 0.000034898 -0.000004520 0.000033634 0.000052277 -0.000081720 -0.000037481 0.000042726 -0.000113784 -0.000012222 -0.000008147 -0.000112399 -0.000034363 0.000007223 -0.000082401 0.000189756 0.000031500 0.000015881 -0.000011139 -0.000008429 -0.000008194 -0.000037398 -0.000012168 0.000059367 0.000024510 -0.000058175 0.000047270 0.000016415 0.000011924 0.000049992 0.000034122 -0.000021071 0.000028032 -0.000017388 0.000008255 -0.000013076 -0.000005313 -0.000025090 -0.000003420 0.000015827 0.000027685 -0.000003566 0.000025782 -0.000008970 -0.000019087 -0.000007001 -0.000002323 -0.000000744 -0.000001602 -0.000020001 -0.000034830 0.000008320 -0.000017593 -0.000000853 -0.000001734 0.000015030 0.000093355 -0.000108154 0.000104123 -0.000016692 0.000021027 0.000009428 0.000018571 -0.000007679 -0.000004772 -0.000005156 0.000013625 -0.000021955 0.000017747 0.000010294 -0.000005986 0.000023490 0.000001950 0.000000507 0.000017321 -0.000048779 -0.000013181 -0.000005348 -0.000003143 -0.000009767 -0.000005300 0.000011302 0.000001346 0.000002399 0.000008643 0.000003532 -0.000016746 -0.000025548 0.000005423 -0.000023773 -0.000006746 0.000001136 -0.000004517 -0.000008273 0.000009326 0.000002227 0.000005010 0.000002802 0.000000348 -0.000004196 -0.000001865 0.000002210 -0.000005951 0.000008930 -0.000001869 -0.000000802 -0.000001273 -0.000000491 -0.000000316 0.000001551 -0.000000207 0.000002198 -0.000002514 -0.000006773 0.000019357 -0.000039052 -0.000001378 0.000007579 -0.000012720 0.000002086 -0.000002911 0.000002415 0.000017642 -0.000006483 0.000004135 -0.000007181 -0.000013249 -0.000004334 0.000008852 0.000003347 0.000001673 371.70799999999974 AuxInfo=1/0/N:26,23,24,16,17,14,15,11,12,21,22,18,19,7,13,28,27,10,9,8,25,20,5,6,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51ClOOOC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s8;s8;s1s7;s9;s9;s10;s10;s11;s12;s2s18s19;s14;s15;s16;s17;s3s21s22;s23s24;s2;s4s27;s7;s7;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s27;s27;s28;s28;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000148126 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C24H23ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.70799999999974 0 1 AuxInfo=1/0/N:26,23,24,16,17,14,15,11,12,21,22,18,19,7,13,28,27,10,9,8,25,20,5,6,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51ClOOOC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s8;s8;s1s7;s9;s9;s10;s10;s11;s12;s2s18s19;s14;s15;s16;s17;s3s21s22;s23s24;s2;s4s27;s7;s7;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s27;s27;s28;s28;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23874.inp" -scrdir="/scratch/" chk=000148126-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 35 16 16 16 12 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 34.9688527 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000070 0.065653 0.022977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.854411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2554.9770260998 334 776 334 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C24H23ClO3 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 0 371.70799999999974 AuxInfo=1/0/N:26,23,24,16,17,14,15,11,12,21,22,18,19,7,13,28,27,10,9,8,25,20,5,6,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51ClOOOC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s8;s8;s1s7;s9;s9;s10;s10;s11;s12;s2s18s19;s14;s15;s16;s17;s3s21s22;s23s24;s2;s4s27;s7;s7;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s27;s27;s28;s28;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1877702 0.0932761 0.0657057 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= 23871 NPrTT= 120951 LenC2= 19145 LenP2D= 58130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.51D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 311 311 311 311 311 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1612.06744975622 -1612.17919479730 -0.111745041079 -1612.40442320437 -0.225228407070 -1612.41637934449 -0.011956140119 -1612.45174091715 -0.035361572656 -1612.45677283295 -0.005031915800 -1612.45700196582 -0.000229132872 -1612.45704786442 -0.000045898603 -1612.45705574178 -0.000007877358 -1612.45719141127 -0.000135669488 -1612.45720797899 -0.000016567723 -1612.45720361262 0.000004366367 -1612.45720866516 -0.000005052535 -1612.45720870408 -0.000000038919 -1612.45720870551 -0.000000001428 -1612.45720870556 -0.000000000055 -1612.45720870550 0.000000000062 -1612.45720871 17 1.605305574612e+03 -8.886863504068e+03 3.114123694650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 402653184 MDV= 402423835 LenX= 402423835 LenY= 402311838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652336 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= 680000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 8.45D+02 1.51D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 1.81D+02 1.93D+00. 153 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 7.90D-01 9.19D-02. 153 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 4.88D-04 1.46D-03. 113 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 6.59D-08 1.55D-05. 15 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 7.12D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 3.36D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 743 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.886 -7.246 317.016 13.036 -12.045 195.019 679.087 -24.875 585.858 39.474 -36.031 402.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12062.700S 2017-07-23T09:48:32.000+02:00 -100.67766 -18.80512 -18.79878 -18.75933 -9.97557 -9.97397 -9.96576 -9.95450 -9.95167 -9.92211 -9.92166 -9.92101 -9.91972 -9.91738 -9.91688 -9.91656 -9.91501 -9.91393 -9.91280 -9.91227 -9.91008 -9.90991 -9.90939 -9.90921 -9.90866 -9.90861 -9.90699 -9.90682 -9.15635 -6.98191 -6.96861 -6.96843 -0.98062 -0.97608 -0.92715 -0.79923 -0.78378 -0.77932 -0.76519 -0.74162 -0.71199 -0.69776 -0.68550 -0.68425 -0.67744 -0.67394 -0.66402 -0.63360 -0.59019 -0.58294 -0.56464 -0.55992 -0.55364 -0.54712 -0.54303 -0.52814 -0.49982 -0.49733 -0.49110 -0.46882 -0.45992 -0.44651 -0.43861 -0.43438 -0.42575 -0.41543 -0.41248 -0.40866 -0.40322 -0.40037 -0.39059 -0.38561 -0.38228 -0.38002 -0.37791 -0.37607 -0.37368 -0.36711 -0.36109 -0.35398 -0.34389 -0.33736 -0.33107 -0.32918 -0.32605 -0.32426 -0.31324 -0.30447 -0.30040 -0.29788 -0.29488 -0.29062 -0.28728 -0.28064 -0.25067 -0.24560 -0.24406 -0.23918 -0.23401 -0.22804 -0.22273 -0.22191 -0.20586 -0.17948 -0.07655 -0.05264 -0.04379 -0.03885 -0.03684 -0.03080 -0.01813 0.01896 0.02651 0.02725 0.06817 0.07109 0.08196 0.08431 0.08776 0.09109 0.09473 0.09723 0.10226 0.10600 0.11626 0.12339 0.12707 0.12840 0.13503 0.13871 0.13964 0.14407 0.14685 0.15109 0.15428 0.15710 0.15839 0.16135 0.16630 0.16949 0.17485 0.17559 0.18817 0.19199 0.19407 0.19819 0.20406 0.20873 0.20995 0.21504 0.22048 0.22117 0.24172 0.25043 0.25453 0.25852 0.26333 0.26759 0.27170 0.27614 0.28043 0.28598 0.28985 0.29191 0.29782 0.30641 0.30846 0.30982 0.31480 0.31585 0.32268 0.32712 0.33126 0.33447 0.33825 0.34424 0.34760 0.35486 0.35729 0.35906 0.36503 0.36746 0.37192 0.37559 0.37741 0.38305 0.38726 0.38965 0.39942 0.40173 0.40471 0.40587 0.41046 0.41850 0.41883 0.42669 0.42945 0.43356 0.44038 0.44293 0.44623 0.44820 0.45634 0.45989 0.46139 0.46811 0.48489 0.49016 0.49558 0.50209 0.51126 0.52331 0.53223 0.54295 0.55473 0.56159 0.56955 0.57670 0.58329 0.59847 0.60195 0.60619 0.61796 0.62045 0.62697 0.63284 0.63743 0.64642 0.64705 0.65023 0.66040 0.67005 0.67868 0.68774 0.69822 0.70360 0.70862 0.72071 0.72482 0.73985 0.74773 0.76256 0.76729 0.78037 0.79149 0.80881 0.84044 0.85002 0.86158 0.86884 0.87744 0.88550 0.89139 0.89371 0.90431 0.91089 0.92409 0.93119 0.94348 0.95573 0.96484 0.96868 0.96999 0.97426 0.99094 1.00094 1.00404 1.01103 1.02396 1.04707 1.05191 1.06894 1.07784 1.08546 1.09452 1.10560 1.10901 1.12478 1.13210 1.14673 1.15636 1.16532 1.17313 1.19757 1.21446 1.22402 1.22993 1.23986 1.25446 1.27994 1.29546 1.30401 1.35108 1.40629 1.41742 1.45445 1.48304 1.49629 1.51480 1.62784 1.72102 1.79426 5.91524 5.91629 5.93742 8.70361 22.26403 22.39117 22.40754 22.47001 22.50654 22.53658 22.55425 22.56720 22.56988 22.57611 22.58071 22.58897 22.60890 22.64315 22.65416 22.67326 22.68293 22.69372 22.70962 22.71921 22.77609 22.77900 22.78488 22.79803 41.47409 41.51412 41.55426 217.58234 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O O O C 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 -0.081524 -0.292863 -0.430400 -0.440396 0.166020 0.100859 -0.532855 0.285016 0.291761 0.306217 -0.401495 -0.372968 -0.601968 -0.372422 -0.380490 -0.388646 -0.416784 -0.370743 -0.378957 0.345872 -0.354060 -0.393061 -0.228579 -0.239435 0.272832 -0.247368 -0.274747 -0.337670 0.238363 0.275931 0.233585 0.258239 0.258874 0.290039 0.259396 0.252218 0.254303 0.231968 0.247422 0.248981 0.252452 0.219085 0.226895 0.226375 0.229528 0.203947 0.231870 0.214957 0.205735 0.354627 0.354063 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 C C C C C C C C C C C C C C C C C C C C C C C C -0.081524 -0.292863 -0.075773 -0.086333 0.166020 0.100859 -0.018561 0.285016 0.291761 0.306217 -0.167910 -0.114730 -0.053055 -0.113026 -0.128271 -0.134343 -0.184816 -0.123321 -0.129976 0.345872 -0.101608 -0.173976 -0.001684 -0.013060 0.272832 -0.017840 0.161070 0.083022 0.00000 -5.30656417e-01 -1.26510763e+00 1.26240106e+00 4.06885790e+02 -7.24577858e+00 3.17016154e+02 1.30359604e+01 -1.20446198e+01 1.95019395e+02 -2.7472 -0.0024 -0.0015 0.0004 3.5821 7.4493 20.8932 23.9873 29.7669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8477 23.9509 29.7531 38.0259 40.1303 50.3354 54.5423 61.5006 63.4589 76.2938 96.5374 114.5261 131.3840 136.6622 154.6726 175.5616 197.1106 207.0430 220.8070 240.2606 278.4937 305.0356 311.6414 327.0182 367.8416 368.6975 395.9450 404.3709 411.8845 413.3719 416.7695 438.2076 450.3477 465.3519 486.5486 517.1442 528.5745 545.6493 584.3537 601.0833 615.2204 623.8547 632.7867 646.2062 665.2062 698.5398 706.0219 728.1742 741.2057 757.0837 769.0553 781.1936 796.1896 807.7279 813.1679 821.9820 838.7745 843.7804 852.1557 875.5925 892.1457 903.7338 923.9890 940.4699 947.2333 966.7080 970.4899 977.7889 983.7481 988.0754 990.8242 994.7670 1003.1372 1004.4263 1021.2384 1046.0007 1050.0303 1058.6475 1085.5639 1088.8322 1104.9827 1116.1641 1134.8866 1143.1884 1172.6317 1175.5442 1182.1156 1185.3935 1190.1983 1193.5220 1215.8798 1226.7151 1245.3876 1249.4916 1259.8714 1275.9085 1289.0879 1305.1801 1311.0031 1321.1036 1326.5549 1332.7082 1355.5129 1367.1134 1369.8438 1377.9811 1385.3560 1416.4743 1423.7156 1431.9191 1453.5398 1454.4619 1459.5255 1475.1560 1481.5518 1494.5286 1499.2020 1568.0255 1572.3135 1583.0304 1590.2522 1605.3427 1615.6232 1619.6562 2966.0395 2974.1849 2994.3828 3038.7442 3057.4554 3082.1342 3087.5613 3111.4890 3121.4202 3128.2670 3137.6954 3140.8492 3141.2402 3142.2462 3144.8016 3148.2927 3151.5692 3164.4415 3165.4473 3168.2051 3172.9608 3554.1719 3581.1954 7.4466 7.7732 4.9732 7.1949 6.2263 3.9382 4.5392 6.0931 4.4763 3.8937 3.0849 3.0882 4.5549 5.1124 5.6945 5.6271 5.6493 6.4378 4.6328 4.0501 4.1943 3.1945 4.6154 3.7765 1.1362 3.9081 3.7515 2.8525 2.1719 2.8954 2.9793 1.7123 4.3630 3.2817 4.2290 2.9094 3.0353 4.6075 4.2536 4.6448 6.3919 6.4922 6.9847 5.2427 4.6851 2.8580 2.1463 3.8736 3.1769 2.9079 1.6149 2.4705 2.9791 1.6632 1.9904 1.5242 1.5670 1.7447 1.2555 2.9020 2.5855 4.1980 1.5127 1.3554 1.3738 1.3559 1.3567 1.3908 2.0471 5.7262 2.5073 1.3190 2.5474 2.7154 2.7900 2.8733 3.0811 2.5381 1.6884 1.7464 1.4668 1.3419 1.2966 1.3452 1.0871 1.3552 1.2958 1.9336 1.1928 1.1199 1.2764 2.3970 1.3706 2.1925 2.4996 1.3518 2.2293 1.5029 1.3679 1.5925 1.3240 1.1984 2.9939 1.5907 5.9014 4.4043 1.3020 3.8728 3.4905 2.3195 1.1015 1.1069 1.0865 1.4271 1.5170 2.5109 2.7099 7.2845 6.7452 6.3518 7.2607 6.0703 6.3509 6.3407 1.0556 1.0687 1.0664 1.1061 1.0568 1.0968 1.0935 1.0887 1.0849 1.0870 1.0889 1.0883 1.0924 1.1096 1.0945 1.0891 1.0956 1.0951 1.1014 1.0958 1.0967 1.0656 1.0660 0.0019 0.0026 0.0026 0.0061 0.0059 0.0059 0.0080 0.0136 0.0106 0.0134 0.0169 0.0239 0.0463 0.0563 0.0803 0.1022 0.1293 0.1626 0.1331 0.1377 0.1917 0.1751 0.2641 0.2380 0.0906 0.3130 0.3465 0.2748 0.2171 0.2915 0.3049 0.1937 0.5214 0.4187 0.5898 0.4584 0.4997 0.8083 0.8558 0.9888 1.4254 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25.9946 8.6975 13.7692 11.6232 31.2110 0.7824 7.8392 2.0800 12.1615 15.3048 59.6949 8.7699 3.0375 10.0228 10.5000 21.3021 58.9869 11.3793 15.1973 19.9273 1.0285 49.9846 42.9880 0.2281 27.5621 46.0224 3.2546 7.8091 0.9285 1.2071 0.6154 2.4912 1.1351 35.4882 4.8026 92.7503 0.9049 2.4801 5.4962 14.4990 2.1555 48.2331 6.1950 7.5871 11.7593 72.8076 14.2771 7.8334 258.9939 5.1896 146.9527 11.5639 9.0630 14.1549 0.0252 63.0565 205.6733 15.7054 24.3403 26.7390 22.2594 9.5161 1.6480 9.7008 9.9231 11.5180 16.3149 11.7333 27.4109 5.5779 23.8733 24.4172 9.8126 3.3275 8.2457 28.7372 30.6753 7.6837 19.7467 4.1548 93.6994 128.5627 5.5209 8.6354 10.9189 22.9767 13.2665 100.8227 61.1266 33.7057 54.8551 10.8158 44.4150 15.8857 31.3718 5.6916 22.7420 5.9719 0.3215 16.1874 13.6722 18.4116 9.5656 14.9846 3.0355 33.4806 13.8149 26.1416 7.2226 5.0975 6.6756 55.4565 17 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.11 -0.07 0.22 0.00 0.01 -0.02 -0.04 0.01 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