Gaussian 09 GINC-KIMIK2031 CBGUSER 000053092 EM64L-G09RevD.01 18-May-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 355.71519999999975 0 1 AuxInfo=1/0/N:19,20,21,22,27,25,26,23,24,17,14,12,13,6,7,16,11,15,18,9,10,8,1,4,5,2,3/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56ClNNNNCCC3C3C3C3CCC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;s3;s8;s9;s3s10;s4s6;s5s7;s8;s10;s9;s14;s1s16s17;s4;s4;s5;s5;s15;s15;s23;s24;s25s26;s6;s6;s7;s7;s11;s12;s12;s13;s13;s14;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23153.inp" -scrdir="/scratch/" chk=000053092.chk nprocshared=4 mem=7GB #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 000053092 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 35 14 14 14 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 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 18 3 6 7 8 11 12 19 20 13 21 22 12 28 29 13 30 31 9 14 10 16 11 15 32 33 34 35 36 17 37 23 24 18 38 18 39 40 41 42 43 44 45 46 47 48 49 50 51 25 52 26 53 27 54 27 55 56 1.7227 1.419 1.4718 1.4717 1.3767 1.369 1.4588 1.4637 1.4637 1.4588 1.4636 1.4637 1.5258 1.0981 1.0944 1.5257 1.0976 1.0946 1.3965 1.3994 1.423 1.409 1.3759 1.435 1.0829 1.0987 1.0958 1.0961 1.0983 1.3978 1.0849 1.3954 1.3954 1.3996 1.0869 1.3935 1.088 1.0941 1.0961 1.0971 1.0958 1.0962 1.0958 1.0962 1.0958 1.0957 1.094 1.0963 1.0971 1.3947 1.0876 1.3949 1.0876 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 3 3 6 2 2 8 12 12 19 13 13 21 2 2 2 12 12 28 2 2 2 13 13 30 3 3 9 8 8 10 9 9 11 3 3 10 4 4 4 6 6 33 5 5 5 7 7 35 8 8 17 10 10 23 9 9 18 14 14 18 1 1 16 4 4 4 40 40 41 4 4 4 43 43 44 5 5 5 46 46 47 5 5 5 49 49 50 15 15 25 15 15 26 23 23 27 24 24 27 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 7 7 8 11 11 19 20 20 21 22 22 12 28 29 28 29 29 13 30 31 30 31 31 9 14 14 10 16 16 11 15 15 10 32 32 6 33 34 33 34 34 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119.0591 120.0072 120.004 119.9888 120.0035 120.007 119.9895 119.9996 120.0046 119.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 11 11 2 2 8 8 19 19 19 20 20 20 12 12 12 20 20 20 12 12 12 19 19 19 21 21 21 22 22 22 13 13 13 22 22 22 13 13 13 21 21 21 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 14 14 3 3 9 9 8 8 16 16 8 8 10 10 9 9 15 15 9 9 11 11 8 8 37 37 10 10 24 24 10 10 23 23 9 9 38 38 14 14 39 39 15 15 52 52 15 15 53 53 23 23 54 54 24 24 55 55 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 23 23 23 23 24 24 24 24 18 18 18 18 18 18 18 18 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 8 11 8 11 12 28 29 12 28 29 13 30 31 13 30 31 9 14 9 14 10 32 10 32 6 33 34 6 33 34 40 41 42 40 41 42 43 44 45 43 44 45 7 35 36 7 35 36 46 47 48 46 47 48 49 50 51 49 50 51 4 33 34 4 33 34 4 33 34 5 35 36 5 35 36 5 35 36 10 16 10 16 17 37 17 37 11 15 11 15 18 38 18 38 3 32 3 32 23 24 23 24 18 39 18 39 25 52 25 52 26 53 26 53 1 17 1 17 1 16 1 16 27 54 27 54 27 55 27 55 26 56 26 56 25 56 25 56 -112.2586 67.6104 120.1341 -59.9969 51.0004 -71.2372 171.5948 -179.9965 57.7659 -59.4022 -50.9882 -171.0482 72.0653 -179.9959 59.944 -56.9424 179.8872 -0.109 0.0025 -179.9936 -179.8919 -0.1038 -0.0053 179.7827 -61.1276 61.4899 178.6463 176.3751 -61.0074 56.149 73.0121 -50.7343 -170.8 -164.3307 71.9229 -48.1428 -176.9913 61.8732 -59.2626 60.352 -60.7835 178.0807 176.3733 -59.6321 57.1225 -61.1256 62.869 179.6237 62.2642 -58.8515 -176.5925 -60.3934 178.4908 60.7498 73.6483 -50.1542 -170.2194 -163.684 72.5135 -47.5517 179.2493 56.3063 -62.3881 -57.887 179.17 60.4756 61.4611 -61.4818 179.8237 179.248 57.4001 -60.9711 -60.5856 177.5665 59.1953 58.4452 -63.4027 178.2261 0.0012 179.9996 179.9977 -0.0039 -179.9924 -0.0265 0.012 179.9779 -0.0045 -179.958 179.9975 0.044 -0.0006 -179.9736 179.9971 0.0242 0.006 -179.7553 179.9638 0.2026 -90.0504 89.9549 90.002 -89.9927 -0.0159 179.9687 -179.9821 0.0025 -179.9807 0.0211 0.014 -179.9842 179.9851 -0.0395 -0.0097 179.9657 -179.892 -0.0033 0.0808 179.9695 179.9003 0.0119 -0.084 -179.9724 -0.0181 -179.998 179.9802 0.0002 0.0094 179.9894 -179.9664 0.0136 0.0178 -179.9872 179.9978 -0.0072 -0.0135 179.9915 -179.9935 0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 336 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 56 56 56 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= 125903 LenC2= 21358 LenP2D= 64207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.08D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00187 0.00308 0.00502 0.00546 0.00644 0.00668 0.00711 0.00764 0.00848 0.00901 0.01086 0.01252 0.01861 0.01971 0.02019 0.02049 0.02068 0.02090 0.02105 0.02122 0.02130 0.02132 0.02140 0.02150 0.02154 0.02157 0.02158 0.02161 0.02165 0.02198 0.02258 0.02287 0.02358 0.02432 0.02634 0.03733 0.04344 0.04545 0.04638 0.04937 0.05483 0.05567 0.05642 0.05664 0.07008 0.07059 0.07118 0.07122 0.07461 0.07497 0.07536 0.07556 0.09067 0.09187 0.09311 0.09349 0.12172 0.12650 0.12752 0.12863 0.15202 0.15333 0.15779 0.15873 0.15925 0.15959 0.15981 0.15994 0.15995 0.16000 0.16001 0.16014 0.16021 0.16041 0.16069 0.16095 0.16114 0.16151 0.16214 0.16308 0.16709 0.17150 0.17743 0.17827 0.18073 0.18858 0.19180 0.19784 0.21933 0.22012 0.22062 0.22515 0.22798 0.23463 0.23727 0.24215 0.24334 0.24851 0.25034 0.25132 0.25254 0.26199 0.26735 0.27478 0.29842 0.30432 0.33269 0.33689 0.33873 0.33887 0.33935 0.33969 0.34012 0.34058 0.34067 0.34083 0.34097 0.34147 0.34164 0.34186 0.34206 0.34253 0.34332 0.34429 0.34569 0.34599 0.35061 0.35090 0.35134 0.35153 0.35264 0.35269 0.35295 0.35395 0.35437 0.35719 0.35896 0.36246 0.36680 0.37072 0.37411 0.37672 0.39177 0.39374 0.40211 0.41467 0.41799 0.42164 0.42849 0.43162 0.44171 0.45345 0.45850 0.46233 0.46423 0.46454 0.46549 0.46696 0.47630 0.49640 0.51048 RFO step: Lambda=-4.19033597D-08. 1 2 3 0.00159551 0.00000141 0.00000000 0.00000090 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 3.46381 2.70078 2.82577 2.82610 2.64776 2.65368 2.79799 2.79241 2.79396 2.80363 2.79378 2.79478 2.91283 2.10452 2.08724 2.91272 2.08532 2.10598 2.72090 2.66405 2.76016 2.68809 2.64766 2.79055 2.05679 2.11578 2.08869 2.11209 2.08842 2.66141 2.06601 2.69091 2.69169 2.64801 2.06459 2.68558 2.06655 2.08567 2.11720 2.08714 2.08803 2.11548 2.08640 2.11541 2.08675 2.08828 2.08554 2.11587 2.08742 2.66684 2.06959 2.66526 2.07229 2.67228 2.07111 2.67394 2.07128 2.07030 1.95001 1.95322 1.98628 2.15426 2.22464 1.90417 1.97719 1.96023 1.94756 1.96432 1.97142 1.94558 1.94717 1.96717 1.84602 1.89520 1.92838 1.87852 1.95208 1.86719 1.94902 1.89074 1.92879 1.87223 1.87248 2.26307 2.14753 1.87647 2.06971 2.33629 1.85382 2.23930 2.19007 1.91782 2.11414 2.25038 1.94769 1.96538 1.88311 1.90206 1.89463 1.86799 1.93782 1.95361 1.89648 1.92188 1.88457 1.86661 2.05341 2.10790 2.12187 2.11684 2.10763 2.05865 2.05305 2.12467 2.10523 2.08487 2.10715 2.09113 2.06943 2.05624 2.15751 1.93207 1.97168 1.90991 1.88557 1.87601 1.88560 1.91201 1.98040 1.91539 1.88302 1.88470 1.88571 1.98124 1.91639 1.91040 1.88701 1.88203 1.88409 1.92948 1.97071 1.91160 1.88276 1.87889 1.88765 2.11118 2.08667 2.08450 2.11335 2.08112 2.08837 2.10182 2.08716 2.09417 2.09978 2.08922 2.09409 2.08154 2.10096 2.10068 -2.02752 1.13244 2.00511 -1.11812 1.08653 -1.05108 -3.09916 -2.96365 1.18193 -0.86616 -1.12002 3.09544 1.05183 2.93181 0.86408 -1.17952 -3.12394 0.03250 0.00222 -3.12452 3.11895 0.01796 -0.00642 -3.10741 -1.28635 0.85931 2.91690 2.77052 -1.36700 0.69059 1.03146 -1.08574 3.09599 -3.01883 1.14716 -0.95429 -3.04848 1.12926 -0.98206 0.99274 -1.11270 3.05916 2.66845 -1.45917 0.59830 -1.39256 0.76301 2.82048 1.12084 -0.99344 -3.05876 -1.11499 3.05392 0.98860 0.98251 -1.12852 3.05006 -3.06866 1.10349 -1.00111 -3.10198 0.99983 -1.02890 -0.92361 -3.10498 1.14947 1.13285 -1.04853 -3.07726 3.14077 0.96713 -1.06510 -1.08874 3.02081 0.98857 0.95767 -1.21597 3.03499 0.00255 -3.10398 3.13050 0.02398 3.11752 -0.02030 -0.00715 3.13821 -0.00630 3.13497 3.09258 -0.04934 -0.02159 3.09658 -3.11680 0.00138 0.00779 3.10470 -3.13349 -0.03658 -0.59119 2.56379 2.55002 -0.57819 -0.01100 3.13893 3.12679 -0.00646 -3.12927 -0.03152 -0.00069 3.09705 3.12138 -0.04842 -0.00727 3.10612 -3.14086 0.00410 0.02387 -3.11435 -3.12540 0.01285 0.00793 -3.13701 0.00452 3.13655 -3.09328 0.03875 0.01146 3.13758 -3.10181 0.02431 -0.00044 -3.14061 -3.13243 0.01058 -0.00746 3.13271 -3.13354 0.00663 0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00002 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0.00003 0.00002 -0.00005 -0.00004 0.00001 0.00003 0.00004 -0.00005 0.00001 0.00006 -0.00011 -0.00006 0.00006 0.00003 0.00003 0.00001 -0.00005 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00005 0.00000 0.00005 -0.00004 0.00002 0.00001 -0.00003 -0.00004 0.00007 -0.00004 0.00007 -0.00006 -0.00002 -0.00002 0.00006 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00006 0.00000 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00005 -0.00003 -0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00025 -0.00015 0.00013 0.00103 0.00106 0.00111 0.00113 0.00116 0.00121 0.00037 0.00040 0.00041 0.00029 0.00031 0.00033 0.00027 0.00028 0.00003 0.00004 -0.00030 -0.00031 -0.00005 -0.00006 0.00044 0.00048 0.00041 0.00036 0.00039 0.00032 0.00110 0.00110 0.00101 0.00105 0.00105 0.00096 -0.00095 -0.00099 -0.00092 -0.00088 -0.00093 -0.00086 0.00008 0.00009 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0.00009 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00021 0.00056 -0.00043 0.00034 0.00172 0.00179 0.00177 0.00191 0.00199 0.00197 -0.00011 0.00003 -0.00004 -0.00027 -0.00013 -0.00020 0.00054 0.00066 -0.00011 0.00001 -0.00058 -0.00079 0.00010 -0.00010 -0.00025 -0.00033 -0.00032 -0.00043 -0.00051 -0.00051 0.00038 0.00044 0.00031 0.00046 0.00051 0.00039 -0.00105 -0.00108 -0.00102 -0.00108 -0.00111 -0.00105 0.00078 0.00090 0.00089 0.00036 0.00048 0.00047 -0.00066 -0.00064 -0.00060 -0.00029 -0.00027 -0.00023 0.00056 0.00045 0.00053 0.00011 -0.00001 0.00007 0.00075 0.00090 0.00086 0.00077 0.00092 0.00087 0.00072 0.00087 0.00082 0.00090 0.00086 0.00079 0.00082 0.00078 0.00070 0.00087 0.00083 0.00076 0.00008 0.00009 -0.00003 -0.00002 -0.00009 -0.00011 0.00004 0.00002 -0.00002 0.00017 -0.00003 0.00016 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00018 -0.00023 0.00000 -0.00009 -0.00006 0.00013 0.00017 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00006 -0.00005 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00006 0.00002 0.00005 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00006 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 3.46401 2.70074 2.82582 2.82608 2.64778 2.65369 2.79798 2.79242 2.79395 2.80371 2.79389 2.79487 2.91287 2.10452 2.08723 2.91273 2.08531 2.10595 2.72088 2.66405 2.76015 2.68809 2.64764 2.79049 2.05678 2.11570 2.08871 2.11210 2.08841 2.66141 2.06601 2.69093 2.69167 2.64798 2.06458 2.68557 2.06654 2.08572 2.11715 2.08710 2.08802 2.11545 2.08642 2.11540 2.08675 2.08826 2.08553 2.11585 2.08741 2.66683 2.06960 2.66525 2.07229 2.67228 2.07111 2.67392 2.07128 2.07030 1.95001 1.95328 1.98640 2.15437 2.22454 1.90414 1.97709 1.96022 1.94776 1.96411 1.97136 1.94543 1.94716 1.96723 1.84603 1.89511 1.92843 1.87850 1.95216 1.86716 1.94899 1.89061 1.92881 1.87233 1.87248 2.26306 2.14755 1.87649 2.06972 2.33627 1.85380 2.23931 2.19008 1.91784 2.11414 2.25036 1.94773 1.96524 1.88317 1.90205 1.89464 1.86803 1.93788 1.95356 1.89640 1.92196 1.88450 1.86666 2.05341 2.10790 2.12188 2.11681 2.10767 2.05863 2.05300 2.12466 2.10528 2.08483 2.10719 2.09114 2.06940 2.05620 2.15758 1.93202 1.97175 1.90988 1.88552 1.87600 1.88568 1.91200 1.98041 1.91538 1.88304 1.88473 1.88567 1.98127 1.91634 1.91038 1.88700 1.88208 1.88409 1.92952 1.97066 1.91155 1.88285 1.87887 1.88764 2.11119 2.08664 2.08453 2.11337 2.08109 2.08838 2.10182 2.08717 2.09416 2.09978 2.08923 2.09408 2.08154 2.10097 2.10068 -2.02773 1.13300 2.00467 -1.11778 1.08825 -1.04928 -3.09739 -2.96173 1.18392 -0.86419 -1.12012 3.09547 1.05180 2.93154 0.86395 -1.17973 -3.12340 0.03316 0.00212 -3.12451 3.11837 0.01717 -0.00632 -3.10752 -1.28660 0.85898 2.91658 2.77009 -1.36751 0.69009 1.03184 -1.08530 3.09630 -3.01837 1.14768 -0.95390 -3.04953 1.12818 -0.98309 0.99166 -1.11381 3.05811 2.66923 -1.45826 0.59920 -1.39220 0.76349 2.82095 1.12018 -0.99408 -3.05936 -1.11528 3.05364 0.98837 0.98307 -1.12807 3.05059 -3.06855 1.10349 -1.00104 -3.10123 1.00073 -1.02804 -0.92284 -3.10407 1.15034 1.13356 -1.04766 -3.07644 -3.14151 0.96799 -1.06431 -1.08792 3.02158 0.98928 0.95854 -1.21514 3.03574 0.00262 -3.10389 3.13047 0.02396 3.11743 -0.02041 -0.00711 3.13823 -0.00632 3.13514 3.09255 -0.04918 -0.02161 3.09659 -3.11680 0.00140 0.00774 3.10488 -3.13372 -0.03658 -0.59128 2.56373 2.55015 -0.57802 -0.01103 3.13892 3.12678 -0.00646 -3.12925 -0.03149 -0.00071 3.09705 3.12132 -0.04847 -0.00729 3.10610 -3.14083 0.00412 0.02389 -3.11435 -3.12541 0.01285 0.00790 -3.13702 0.00457 3.13657 -3.09324 0.03876 0.01148 3.13761 -3.10180 0.02434 -0.00050 -3.14063 -3.13245 0.01060 -0.00744 3.13270 -3.13353 0.00660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.007263 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.333100e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 18 3 6 7 8 11 12 19 20 13 21 22 12 28 29 13 30 31 9 14 10 16 11 15 32 33 34 35 36 17 37 23 24 18 38 18 39 40 41 42 43 44 45 46 47 48 49 50 51 25 52 26 53 27 54 27 55 56 1.833 1.4292 1.4953 1.4955 1.4011 1.4043 1.4806 1.4777 1.4785 1.4836 1.4784 1.4789 1.5414 1.1137 1.1045 1.5413 1.1035 1.1144 1.4398 1.4098 1.4606 1.4225 1.4011 1.4767 1.0884 1.1196 1.1053 1.1177 1.1051 1.4084 1.0933 1.424 1.4244 1.4013 1.0925 1.4212 1.0936 1.1037 1.1204 1.1045 1.1049 1.1195 1.1041 1.1194 1.1043 1.1051 1.1036 1.1197 1.1046 1.4112 1.0952 1.4104 1.0966 1.4141 1.096 1.415 1.0961 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 3 3 6 2 2 8 12 12 19 13 13 21 2 2 2 12 12 28 2 2 2 13 13 30 3 3 9 8 8 10 9 9 11 3 3 10 4 4 4 6 6 33 5 5 5 7 7 35 8 8 17 10 10 23 9 9 18 14 14 18 1 1 16 4 4 4 40 40 41 4 4 4 43 43 44 5 5 5 46 46 47 5 5 5 49 49 50 15 15 25 15 15 26 23 23 27 24 24 27 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 7 7 8 11 11 19 20 20 21 22 22 12 28 29 28 29 29 13 30 31 30 31 31 9 14 14 10 16 16 11 15 15 10 32 32 6 33 34 33 34 34 7 35 36 35 36 36 17 37 37 23 24 24 18 38 38 18 39 39 16 17 17 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 25 52 52 26 53 53 27 54 54 27 55 55 26 56 56 111.7272 111.9111 113.8052 123.4299 127.4626 109.1006 113.2846 112.3127 111.5871 112.5472 112.9539 111.4733 111.5644 112.7105 105.7689 108.587 110.4882 107.6313 111.846 106.9824 111.6707 108.3316 110.5114 107.2709 107.2852 129.6646 123.0447 107.5137 118.5855 133.8598 106.2158 128.3023 125.4819 109.8828 121.1313 128.937 111.5943 112.6078 107.8945 108.9798 108.5542 107.028 111.0291 111.9336 108.6604 110.1154 107.978 106.9487 117.6518 120.7739 121.574 121.2859 120.758 117.9518 117.6308 121.7344 120.621 119.4542 120.731 119.8131 118.5696 117.8138 123.6163 110.6997 112.9689 109.4296 108.035 107.4877 108.0369 109.55 113.4686 109.7437 107.8891 107.9854 108.0435 113.5169 109.8011 109.4578 108.1174 107.8324 107.9507 110.5511 112.9134 109.5267 107.8743 107.6526 108.1543 120.962 119.5576 119.4333 121.0862 119.2397 119.6545 120.4252 119.5855 119.987 120.3083 119.7035 119.9823 119.2636 120.376 120.3604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 11 11 2 2 8 8 19 19 19 20 20 20 12 12 12 20 20 20 12 12 12 19 19 19 21 21 21 22 22 22 13 13 13 22 22 22 13 13 13 21 21 21 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 14 14 3 3 9 9 8 8 16 16 8 8 10 10 9 9 15 15 9 9 11 11 8 8 37 37 10 10 24 24 10 10 23 23 9 9 38 38 14 14 39 39 15 15 52 52 15 15 53 53 23 23 54 54 24 24 55 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 23 23 23 23 24 24 24 24 18 18 18 18 18 18 18 18 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 8 11 8 11 12 28 29 12 28 29 13 30 31 13 30 31 9 14 9 14 10 32 10 32 6 33 34 6 33 34 40 41 42 40 41 42 43 44 45 43 44 45 7 35 36 7 35 36 46 47 48 46 47 48 49 50 51 49 50 51 4 33 34 4 33 34 4 33 34 5 35 36 5 35 36 5 35 36 10 16 10 16 17 37 17 37 11 15 11 15 18 38 18 38 3 32 3 32 23 24 23 24 18 39 18 39 25 52 25 52 26 53 26 53 1 17 1 17 1 16 1 16 27 54 27 54 27 55 27 55 26 56 26 56 25 56 25 -116.1681 64.8841 114.8841 -64.0637 62.2537 -60.2223 -177.5691 -169.8044 67.7196 -49.6271 -64.1724 177.3554 60.2657 167.9803 49.5081 -67.5816 -178.9887 1.8622 0.1274 -179.0217 178.7029 1.0291 -0.3678 -178.0416 -73.7027 49.2349 167.1262 158.7393 -78.3232 39.5681 59.0982 -62.2081 177.3874 -172.966 65.7277 -54.6768 -174.6651 64.702 -56.2679 56.8798 -63.7531 175.277 152.8909 -83.604 34.2803 -79.7877 43.7174 161.6017 64.2193 -56.9202 -175.254 -63.8841 174.9765 56.6427 56.2937 -64.6595 174.7556 -175.8212 63.2255 -57.3594 -177.7304 57.286 -58.9516 -52.9188 -177.9024 65.8601 64.9074 -60.0762 -176.3138 -180.0471 55.4126 -61.0258 -62.3803 173.0794 56.641 54.8705 -69.6698 173.8918 0.1459 -177.8447 179.3645 1.3739 178.621 -1.1629 -0.4098 179.8064 -0.3611 179.6204 177.1916 -2.827 -1.2373 177.4212 -178.5793 0.0792 0.4463 177.8863 -179.5358 -2.0959 -33.8726 146.8941 146.1056 -33.1278 -0.6304 179.8476 179.1517 -0.3703 -179.2938 -1.806 -0.0396 177.4482 178.8419 -2.7744 -0.4164 177.9673 -179.9581 0.2349 1.3677 -178.4393 -179.0721 0.7362 0.4543 -179.7374 0.2588 179.7109 -177.2321 2.22 0.6563 179.7701 -177.7207 1.3931 -0.0251 -179.9436 -179.475 0.6065 -0.4273 179.4912 -179.5386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.71519999999975 AuxInfo=1/0/N:19,20,21,22,27,25,26,23,24,17,14,12,13,6,7,16,11,15,18,9,10,8,1,4,5,2,3/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56ClNNNNCCC3C3C3C3CCC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;s3;s8;s9;s3s10;s4s6;s5s7;s8;s10;s9;s14;s1s16s17;s4;s4;s5;s5;s15;s15;s23;s24;s25s26;s6;s6;s7;s7;s11;s12;s12;s13;s13;s14;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1438860 0.1192085 0.1084952 -9.94439 -9.93034 -9.92709 -9.92565 -9.92525 -9.91559 -9.91483 -9.90726 -9.90692 -9.90666 -9.90561 -9.90555 -9.90427 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-0.00026 -0.01373 -0.07269 -0.05578 -0.00145 0.04331 -0.00557 -0.00086 0.00594 -0.00024 0.00262 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 2.1218 -1.3488 -2.6481 3.6515 -159.6017 -160.9932 -177.5360 9.2053 7.2194 -4.6756 6.4419 5.0505 -11.4924 9.2053 7.2194 -4.6756 -22.4850 -41.5584 -88.3477 -10.3362 17.5473 -69.3203 19.4696 -29.5113 -46.1558 17.5462 -6820.3212 -5130.3226 -4579.0524 262.7012 343.2230 175.4151 -252.0225 399.4209 -191.2631 -2093.0509 -1864.5746 -1627.2059 -102.0916 90.1230 -4.0773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.71519999999975 AuxInfo=1/0/N:19,20,21,22,27,25,26,23,24,17,14,12,13,6,7,16,11,15,18,9,10,8,1,4,5,2,3/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56ClNNNNCCC3C3C3C3CCC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;s3;s8;s9;s3s10;s4s6;s5s7;s8;s10;s9;s14;s1s16s17;s4;s4;s5;s5;s15;s15;s23;s24;s25s26;s6;s6;s7;s7;s11;s12;s12;s13;s13;s14;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1394596 0.1070174 0.1039328 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= 315 315 316 316 316 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 125903 LenC2= 21076 LenP2D= 62784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.52D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 311 311 312 312 314 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1532.67520961980 -1532.79944256132 -0.124232941518 -1533.06475445927 -0.265311897949 -1532.44155537013 0.623199089132 -1533.07970618176 -0.638150811625 -1533.15245678650 -0.072750604742 -1533.15308983089 -0.000633044386 -1533.15314487126 -0.000055040370 -1533.15316828325 -0.000023411993 -1533.15327258669 -0.000104303437 -1533.15328507120 -0.000012484516 -1533.15328305295 0.000002018251 -1533.15328544449 -0.000002391536 -1533.15328550966 -0.000000065174 -1533.15328551042 -0.000000000762 -1533.15328551046 -0.000000000035 -1533.15328551052 -0.000000000061 -1533.15328551 17 1.528260343526e+03 -8.835596394636e+03 3.149975512255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 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. 8.34797732e-01 -5.30643184e-01 -1.04183697e+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 17 7 7 7 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 1 1 1 -0.024746133 0.018574325 0.036039667 0.012494113 0.004541820 0.016125180 0.034980700 -0.008777515 -0.007566237 0.003728770 0.003297713 -0.009203445 0.008005269 -0.010446751 -0.001805950 -0.007560381 0.006208423 0.010163719 -0.009640003 0.003076389 0.010245518 0.028909193 -0.000458721 0.012967841 -0.020305907 0.007580146 0.010123120 0.002940989 -0.003734031 -0.007993351 -0.003571014 -0.002808450 -0.011431718 -0.003377104 -0.002423185 -0.010977789 0.012226604 -0.002281489 0.000415931 0.004102775 -0.000046660 0.001497457 -0.009771287 0.002354125 0.002156426 -0.009877990 0.002133818 0.000979780 0.023077109 -0.000800455 0.007873811 0.001155925 -0.015041264 -0.036999217 0.006433072 0.003725771 -0.015214993 -0.005272681 0.003122745 -0.008732872 0.008930384 -0.004889135 0.003843793 0.008002082 -0.013510117 -0.007052386 -0.006018053 -0.011604852 0.002800161 -0.002200433 0.011616563 -0.006224631 -0.006755299 -0.009373977 0.000475201 -0.003560743 0.008529069 -0.006563832 -0.012126870 -0.000371629 -0.006576712 -0.002994484 0.000698283 -0.011856915 0.004788454 -0.001719202 0.001165069 0.004204771 0.001220617 0.001452056 -0.004109644 -0.007020967 -0.010664532 -0.001983138 -0.000814381 -0.003063843 0.004522175 -0.000571581 0.013665358 -0.006267041 -0.001287583 0.001151662 -0.013521823 0.008520377 -0.001092105 0.002551457 0.001133706 0.003933498 0.005575786 -0.001238151 -0.000503761 -0.005515823 0.001010946 0.000209687 0.000492678 0.001857283 0.004840395 0.000142794 -0.006734173 -0.000007822 0.006909150 -0.000288467 0.013311612 0.000498308 0.005556061 -0.002480120 0.003797781 0.002323585 -0.003950810 0.004201744 0.006588348 0.012798317 -0.006193049 -0.000834439 0.001265095 -0.014807778 0.000756309 0.003215197 0.002221048 0.003380801 0.004828525 0.000488588 -0.005301609 -0.002741016 0.002105155 0.005054149 -0.003733236 -0.014008903 0.005347078 -0.002339389 -0.000368920 -0.005836472 0.002434042 0.004150699 -0.002495058 0.003958050 0.005124364 0.003104553 0.001553655 -0.003979507 -0.005529714 0.000405137 -0.002107151 0.005164211 -0.003881575 -0.006120778 -0.000237188 -0.003236702 0.036999217 0.008916070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1533.18962478343 -1533.18964174730 -0.000016963874 -1533.18964162997 0.000000117328 -1533.18964187386 -0.000000243884 -1533.18964187840 -0.000000004544 -1533.18964188267 -0.000000004269 -1533.18964188306 -0.000000000392 -1533.18964188304 0.000000000021 -1533.18964188296 0.000000000076 -1533.18964188 9 1.526341377257e+03 -8.710616817306e+03 3.088649508839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.504841 0.508704 0.516757 0.527988 0.534300 0.537780 0.546072 0.555537 0.577952 0.591736 0.602563 0.614282 0.624148 0.629244 0.630894 0.638485 0.645251 0.650458 0.656292 0.674061 0.684108 0.690200 0.693776 0.703605 0.711490 0.717526 0.743644 0.766698 0.779373 0.797184 0.802340 0.814875 0.830236 0.837618 0.842791 0.859965 0.868495 0.891504 0.900475 0.908603 0.914750 0.926874 0.934227 0.935456 0.944650 0.948443 0.952788 0.964236 0.975558 0.982248 0.999978 1.010042 1.013953 1.025426 1.033370 1.034156 1.048916 1.053372 1.061925 1.067623 1.079557 1.095089 1.104040 1.109495 1.116452 1.120340 1.127276 1.132543 1.135359 1.154342 1.161941 1.171751 1.187870 1.201244 1.217241 1.219974 1.247024 1.252804 1.258159 1.264786 1.278250 1.291029 1.321243 1.325985 1.358757 1.382540 1.388405 1.448679 1.488134 1.497161 1.501041 1.570614 1.654006 5.887607 5.921321 5.924510 8.829672 22.279181 22.429556 22.492032 22.512088 22.521978 22.556829 22.563182 22.573494 22.585548 22.591749 22.592412 22.594701 22.609664 22.641151 22.653153 22.659014 22.685673 22.698856 22.705872 22.763091 22.787317 22.805964 31.522639 31.524905 31.525986 31.547782 217.733195 137.016902 22.045329 22.049470 22.050267 22.050327 15.956544 15.952679 15.953892 15.957229 15.957257 15.957724 15.957753 15.954388 15.952513 15.957688 15.954484 15.955372 15.953636 15.953069 15.957846 15.957691 15.957803 15.955729 15.955610 15.956196 15.954564 15.954358 21.398081 20.479189 20.497530 20.497346 1.889727 1.704162 1.744722 1.756980 2.013941 1.504007 2.264365 1.637391 1.468080 1.626482 1.599918 1.740775 1.828488 1.604960 1.518886 1.422126 1.529594 1.577348 1.586438 1.604655 1.473771 1.512261 1.441033 1.591655 1.324759 1.244054 1.211210 1.222959 1.355901 1.153827 1.034964 1.526411 1.217577 1.392409 1.260795 1.340815 1.214983 1.153176 1.287037 1.283310 1.348682 1.173046 1.288557 1.258071 1.206733 1.349794 1.112285 1.035289 1.212320 1.542421 1.334959 1.301465 1.192507 1.215018 1.178308 1.396443 1.256215 1.307641 1.416583 1.436300 1.266762 1.435763 1.501153 1.710811 2.257854 1.180215 1.132752 1.785430 1.553674 1.465496 1.660472 1.683253 1.468209 1.422467 1.367353 1.693168 2.648765 1.588150 1.696789 1.139926 1.228746 1.794239 1.544854 1.320893 1.560515 1.435529 1.389921 1.303759 1.325185 1.373565 1.283191 1.511934 1.349073 1.268587 1.188688 1.294650 1.262362 1.165043 1.173687 1.162219 1.369886 1.187050 1.236081 1.253050 1.361626 1.233222 1.439577 1.378453 1.309415 1.292452 1.138794 1.169535 1.419055 1.213026 1.290611 1.475109 1.303082 1.203277 1.265987 1.283414 1.451267 1.337014 1.593672 1.594370 1.230361 1.437264 1.382176 1.473360 1.507929 1.621253 1.441595 1.414418 1.659605 1.610242 1.669717 1.301158 1.487165 1.555467 1.591397 1.345220 1.613451 1.678332 1.485763 1.578140 1.251421 1.577411 1.744578 1.667177 1.674473 1.533449 1.646153 2.018526 1.698394 2.093341 1.807068 2.260247 2.303531 2.141145 1.914716 1.834250 1.867722 1.842436 1.993673 1.614143 1.619615 2.049040 1.987709 2.201486 2.002316 1.947186 1.798468 2.206742 2.050770 2.136123 1.797023 2.141524 1.995249 2.192983 1.962535 1.689524 1.954940 2.169345 1.872418 1.941974 1.978268 2.242879 2.175010 2.141513 2.120517 2.146778 2.081234 2.219564 2.772759 2.589249 2.396151 2.575421 2.084934 2.577835 2.289092 2.307980 2.175954 2.583014 2.625793 2.899588 3.107463 2.381351 2.317531 2.675404 2.494831 2.516055 2.455742 2.493894 2.621782 2.385705 2.731966 2.997205 2.692715 2.584818 2.732511 2.757793 2.803954 3.031951 2.961244 2.837982 2.916409 2.872418 2.839252 2.810883 2.919362 2.934246 2.750498 2.802284 2.881105 2.676516 2.763823 2.719103 2.724273 2.904152 2.946007 2.680598 2.702655 2.662500 2.763357 2.899485 2.706391 3.000627 2.678107 2.643928 2.613843 2.666907 2.822266 3.026250 2.564725 2.747353 2.744379 2.712209 2.788952 2.895979 2.658085 2.763858 2.670582 2.892144 2.809544 3.002931 2.785257 2.858837 3.320502 3.236563 3.179255 3.938764 3.154583 3.521368 3.988275 3.989690 16.519879 16.515727 16.580408 34.866022 57.408838 57.405049 57.399044 57.404002 57.390326 57.406081 57.396402 57.406848 57.408990 57.397213 57.401610 57.401234 57.406632 57.394534 57.385473 57.396558 57.396966 57.403865 57.399258 57.393144 57.382020 57.381595 80.058392 80.070997 80.068506 80.085347 561.932570 1.526341377257D+03 PT36995.700S 2017-05-18T03:27:48.000+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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74380 1.22406 0.97425 1.00991 1.08538 0.92278 1.79769 1.79962 1.79189 0.22735 0.22778 0.22781 0.86342 0.88154 0.78975 0.83598 0.90575 0.71779 1.15937 0.83078 0.82833 0.79511 0.87448 0.94306 1.18582 0.06583 0.07081 0.30897 1.15911 0.83098 0.82119 0.72780 0.92319 1.15390 1.02353 0.07261 0.36631 0.14227 1.15938 0.83088 0.83469 0.72866 0.94214 0.92160 1.15954 0.07078 0.06627 0.33946 1.15937 0.83090 0.83375 0.72820 1.21327 0.91206 0.89990 0.38876 0.06261 0.02198 1.17429 0.81408 0.73529 0.62814 0.92257 0.86599 0.86616 0.17364 0.05604 0.14236 1.17428 0.81407 0.73470 0.63346 0.94985 0.78242 0.92331 0.20296 0.03535 0.14285 1.17423 0.81377 0.76207 0.26976 0.92818 0.84278 0.86961 -0.11484 0.14664 -0.03881 1.17422 0.81375 0.74980 0.43782 0.91398 0.83975 0.91297 -0.15095 0.17846 -0.04447 1.17414 0.81375 0.74150 0.42128 0.92512 0.85951 0.90012 -0.10120 0.21329 -0.11965 1.17427 0.81397 0.75463 0.49121 0.86589 0.85838 0.91227 0.06705 0.24521 0.22941 1.17428 0.81408 0.73254 0.62956 0.93154 0.85262 0.87377 0.20520 0.04488 0.12918 1.17428 0.81409 0.73254 0.63106 0.94077 0.80115 0.91624 0.21716 0.01756 0.14652 1.17430 0.81405 0.74836 0.52333 0.94962 0.80492 0.89178 0.19441 0.21821 0.08187 1.17427 0.81375 0.75520 0.41798 0.90231 0.90891 0.83466 -0.05977 -0.14169 0.07585 1.17430 0.81394 0.74442 0.56090 0.94775 0.80554 0.88615 0.22176 0.20008 0.04287 1.17433 0.81406 0.74943 0.51745 0.90311 0.81069 0.92467 -0.06650 0.21269 0.15232 1.17433 0.81398 0.74802 0.61510 0.91211 0.84719 0.85186 -0.00093 0.21318 0.01580 1.17424 0.81429 0.73448 0.68806 0.80583 0.95237 0.94432 0.09243 0.22967 0.22268 1.17425 0.81428 0.73604 0.67448 0.94857 0.80814 0.94174 0.22792 0.09856 0.21423 1.17425 0.81428 0.73614 0.67406 0.92241 0.90361 0.87227 0.19407 0.19106 0.15585 1.17424 0.81429 0.73440 0.68947 0.91463 0.94425 0.84362 0.19956 0.22687 0.11917 1.17437 0.81393 0.75357 0.53707 0.89253 0.90983 0.82777 0.09395 0.19648 0.22815 1.17437 0.81393 0.75369 0.53792 0.89938 0.91090 0.81969 0.14113 0.20400 0.16847 1.17438 0.81411 0.75601 0.50402 0.89729 0.91157 0.81647 0.09012 0.12444 0.13756 1.17438 0.81411 0.75610 0.50438 0.89166 0.90985 0.82350 0.03578 0.11017 0.20618 1.17438 0.81413 0.75511 0.51982 0.90727 0.89496 0.82330 0.16352 0.01331 0.18500 0.51880 0.27708 0.52116 0.23541 0.51513 0.23591 0.52546 0.27020 0.51572 0.19358 0.51803 0.28589 0.51978 0.22868 0.51978 0.26845 0.51794 0.23915 0.51605 0.21621 0.51495 0.21845 0.51597 0.23651 0.51989 0.24489 0.51729 0.28556 0.51624 0.25822 0.51691 0.25429 0.51810 0.28799 0.51687 0.25176 0.51804 0.28926 0.51693 0.25181 0.51685 0.25393 0.51989 0.24408 0.51706 0.28415 0.51619 0.25932 0.51934 0.23131 0.51911 0.23074 0.52092 0.24786 0.52084 0.24750 0.52073 0.24589 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Cl N N N 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 H H H -0.026546 -0.062557 -0.220898 -0.053391 -0.050794 -0.378566 -0.393249 0.346608 0.174656 0.172125 -0.412302 -0.387667 -0.391371 -0.400844 0.318526 -0.397717 -0.192261 -0.190627 -0.658378 -0.638203 -0.637993 -0.660497 -0.427648 -0.423478 -0.225976 -0.226120 -0.250791 0.204121 0.243428 0.248963 0.204341 0.290698 0.196083 0.251539 0.211769 0.242908 0.267739 0.266598 0.247520 0.235221 0.197151 0.225545 0.228807 0.193914 0.231371 0.192701 0.231259 0.229219 0.236030 0.198789 0.224491 0.249354 0.250146 0.231220 0.231660 0.233372 0.00000 -9.95583 -9.94158 -9.93734 -9.93288 -9.93264 -9.92200 -9.92193 -9.91879 -9.91633 -9.91389 -9.91313 -9.91253 -9.91214 -9.91203 -9.91195 -9.91170 -9.91133 -9.90508 -9.90443 -9.90327 -9.90307 -9.90202 -9.16932 -6.99500 -6.98132 -6.98116 -0.94941 -0.84392 -0.83841 -0.83063 -0.79244 -0.77618 -0.74257 -0.72400 -0.69857 -0.68104 -0.67272 -0.66918 -0.65850 -0.63999 -0.63805 -0.63738 -0.59154 -0.58730 -0.56957 -0.55241 -0.54426 -0.53114 -0.51771 -0.51659 -0.50749 -0.47976 -0.45758 -0.45689 -0.44789 -0.43166 -0.42905 -0.42449 -0.42277 -0.41684 -0.40406 -0.40157 -0.39817 -0.39713 -0.39627 -0.39370 -0.37923 -0.37798 -0.37374 -0.37037 -0.36661 -0.35982 -0.34868 -0.34666 -0.33923 -0.33631 -0.33448 -0.32884 -0.32628 -0.32462 -0.32442 -0.32156 -0.31838 -0.31100 -0.30438 -0.30116 -0.30036 -0.29480 -0.26739 -0.25903 -0.25771 -0.22706 -0.22446 -0.20323 -0.20086 -0.17957 -0.16504 -0.16267 -0.05931 -0.04049 -0.03613 -0.01934 -0.00553 0.02684 0.05002 0.06476 0.06890 0.07641 0.08467 0.09442 0.09721 0.09991 0.10477 0.10591 0.10764 0.11423 0.11471 0.11666 0.11836 0.12620 0.12673 0.13027 0.13568 0.13885 0.13911 0.14231 0.14487 0.14854 0.15154 0.15660 0.16127 0.16731 0.16920 0.17099 0.17590 0.18004 0.18322 0.18646 0.18948 0.19032 0.19498 0.20327 0.20579 0.20794 0.20994 0.21500 0.21551 0.22114 0.22616 0.22882 0.23310 0.23538 0.24801 0.25316 0.25801 0.26036 0.26218 0.26593 0.27500 0.28097 0.28317 0.28933 0.28950 0.29395 0.30125 0.30473 0.30793 0.31864 0.32101 0.32199 0.32509 0.33176 0.33699 0.33750 0.34315 0.34603 0.35003 0.35606 0.36234 0.36610 0.36943 0.37085 0.37262 0.37487 0.37666 0.38021 0.38777 0.38979 0.39456 0.39673 0.40019 0.40648 0.40830 0.41194 0.41731 0.42506 0.43209 0.44104 0.44794 0.45122 0.45589 0.46087 0.46334 0.47025 0.48083 0.48437 0.49503 0.50484 0.50870 0.51676 0.52799 0.53430 0.53778 0.54607 0.55554 0.57795 0.59174 0.60256 0.61428 0.62415 0.62924 0.63089 0.63849 0.64525 0.65046 0.65629 0.67406 0.68411 0.69020 0.69378 0.70361 0.71149 0.71753 0.74364 0.76670 0.77937 0.79718 0.80234 0.81488 0.83024 0.83762 0.84279 0.85997 0.86849 0.89150 0.90048 0.90860 0.91475 0.92687 0.93423 0.93546 0.94465 0.94844 0.95279 0.96424 0.97556 0.98225 0.99998 1.01004 1.01395 1.02543 1.03337 1.03416 1.04892 1.05337 1.06193 1.06762 1.07956 1.09509 1.10404 1.10949 1.11645 1.12034 1.12728 1.13254 1.13536 1.15434 1.16194 1.17175 1.18787 1.20124 1.21724 1.21997 1.24702 1.25280 1.25816 1.26479 1.27825 1.29103 1.32124 1.32599 1.35876 1.38254 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74383 1.22403 0.97452 1.01041 1.08546 0.93038 1.79721 1.80041 1.79004 0.22785 0.22813 0.22843 0.85155 0.88662 0.75999 0.86634 0.94753 0.73120 1.15949 0.83071 0.83580 0.81052 0.84416 0.92723 1.19520 0.06481 0.07672 0.33465 1.15918 0.83096 0.81983 0.75362 0.91595 1.15590 0.99454 0.09606 0.38954 0.13950 1.15939 0.83096 0.83121 0.72974 0.93409 0.91501 1.16127 0.07495 0.08715 0.36441 1.15939 0.83095 0.83119 0.73169 1.12926 0.88812 0.99128 0.30142 0.06788 0.16114 1.17436 0.81410 0.73589 0.62879 0.90861 0.85109 0.86438 0.17807 0.05019 0.14514 1.17436 0.81409 0.73685 0.61913 0.94741 0.76731 0.90768 0.20924 0.03484 0.14000 1.17431 0.81384 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0.51694 0.25151 0.51633 0.25768 0.51636 0.26008 0.51603 0.25545 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Cl N N N 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 H H H -0.083910 -0.079275 -0.255089 -0.088185 -0.092330 -0.350620 -0.350924 0.308454 0.137190 0.207212 -0.394350 -0.355424 -0.357789 -0.370667 0.342023 -0.328584 -0.223300 -0.141069 -0.617865 -0.615819 -0.618126 -0.616611 -0.413569 -0.401928 -0.243659 -0.234371 -0.249356 0.209115 0.220320 0.231043 0.196354 0.278064 0.189992 0.236677 0.213741 0.216404 0.264299 0.268906 0.250210 0.221346 0.189974 0.224495 0.220863 0.190959 0.231795 0.192686 0.227159 0.221700 0.219378 0.195271 0.224131 0.243446 0.231549 0.225991 0.223564 0.228514 0.00000 1.18789120e+00 -5.52450335e-01 -1.01694999e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0193 -1.4042 -2.5848 4.2154 -158.2033 -166.0287 -174.8856 6.6770 8.2256 -6.7540 8.1692 0.3438 -8.5130 6.6770 8.2256 -6.7540 -13.0886 -34.9506 -121.1115 38.6889 17.1090 -41.0439 25.4928 -20.2938 -22.9424 5.1410 -7427.0319 -5051.9598 -4780.6103 328.3871 225.4901 237.0244 -80.6377 437.6015 -44.2000 -2299.2834 -2059.0253 -1717.7667 -96.9296 54.2443 53.0131 0 -1533.1896419 2.458E-9 1.177E-5 6.0736306,0.25561,-6.3292406,4.96421,6.1155253,-5.0214115 C01 [X(C22H29Cl1N4)] 1.1878912 -0.5524503 -1.01695 @ -0.000020255 0.000013800 0.000030941 -0.000024146 -0.000033659 -0.000033860 0.000030621 0.000026726 0.000021122 0.000015434 0.000008401 0.000015695 0.000032169 0.000006046 -0.000019931 0.000008313 -0.000004667 0.000007093 0.000010174 0.000017432 0.000016626 -0.000021201 -0.000007607 -0.000001828 0.000016788 0.000002730 0.000006023 -0.000010811 -0.000019918 -0.000011178 -0.000021878 -0.000004153 0.000005196 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-0.000004358 -0.000002878 0.000001535 -0.000003259 0.000007438 -0.000013180 -0.000010022 -0.000003383 -0.000010486 -0.000009557 -0.000007955 -0.000007235 0.000004282 0.000003964 -0.000001832 0.000006158 -0.000008959 -0.000009700 -0.000009317 -0.000004585 0.000000343 -0.000005119 0.000004721 -0.000000283 0.000007284 0.000003193 0.000000641 -0.000000853 -0.000000785 0.000005107 0.000003223 0.000004909 -0.000002826 0.000001626 0.000004940 -0.000002097 0.000004017 0.000001174 0.000002561 0.000003205 0.000005144 0.000001655 0.000002821 0.000001981 -0.000001647 0.000003301 0.000001068 0.000000183 -0.000001127 -0.000001651 -0.000001697 0.000000335 0.000001902 -0.000000559 0.000000340 355.71519999999975 AuxInfo=1/0/N:19,20,21,22,27,25,26,23,24,17,14,12,13,6,7,16,11,15,18,9,10,8,1,4,5,2,3/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56ClNNNNCCC3C3C3C3CCC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;s3;s8;s9;s3s10;s4s6;s5s7;s8;s10;s9;s14;s1s16s17;s4;s4;s5;s5;s15;s15;s23;s24;s25s26;s6;s6;s7;s7;s11;s12;s12;s13;s13;s14;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000053092 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H29ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.71519999999975 0 1 AuxInfo=1/0/N:19,20,21,22,27,25,26,23,24,17,14,12,13,6,7,16,11,15,18,9,10,8,1,4,5,2,3/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56ClNNNNCCC3C3C3C3CCC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;s3;s8;s9;s3s10;s4s6;s5s7;s8;s10;s9;s14;s1s16s17;s4;s4;s5;s5;s15;s15;s23;s24;s25s26;s6;s6;s7;s7;s11;s12;s12;s13;s13;s14;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25117.inp" -scrdir="/scratch/" chk=000053092-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000053092 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 35 14 14 14 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 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000180 0.000044 0.107526 0.023154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.019811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2562.4362453109 336 776 336 103 103 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 56 56 56 1.00e+00 60 F C22H29ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.71519999999975 AuxInfo=1/0/N:19,20,21,22,27,25,26,23,24,17,14,12,13,6,7,16,11,15,18,9,10,8,1,4,5,2,3/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56ClNNNNCCC3C3C3C3CCC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;s3;s8;s9;s3s10;s4s6;s5s7;s8;s10;s9;s14;s1s16s17;s4;s4;s5;s5;s15;s15;s23;s24;s25s26;s6;s6;s7;s7;s11;s12;s12;s13;s13;s14;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1394596 0.1070174 0.1039328 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= 125903 LenC2= 21076 LenP2D= 62784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.52D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 311 311 313 314 314 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1532.75101523037 -1532.84991137848 -0.098896148105 -1533.09081805658 -0.240906678097 -1532.36527227002 0.725545786557 -1533.10306844143 -0.737796171410 -1533.18841306336 -0.085344621925 -1533.18937185612 -0.000958792768 -1533.18945905768 -0.000087201558 -1533.18949885037 -0.000039792686 -1533.18957142875 -0.000072578388 -1533.18958010632 -0.000008677564 -1533.18957496014 0.000005146181 -1533.18958143411 -0.000006473974 -1533.18958162657 -0.000000192455 -1533.18958162777 -0.000000001201 -1533.18958162808 -0.000000000313 -1533.18958162807 0.000000000016 -1533.18958162814 -0.000000000073 -1533.18958163 18 1.526341502709e+03 -8.710616717209e+03 3.088649387561e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523196 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= 710000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 6.42D+02 1.53D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 1.65D+02 1.87D+00. 168 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 7.09D-01 1.47D-01. 168 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 5.86D-04 2.25D-03. 97 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 8.54D-08 2.00D-05. 8 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 7.76D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 2.72D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 779 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.643 1.318 211.431 -12.246 -0.139 315.531 603.708 3.288 296.751 -2.615 3.415 598.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11864S 2017-05-18T04:17:40.000+02:00 -100.69031 -14.07455 -14.04671 -13.99381 -13.99304 -9.95583 -9.94158 -9.93735 -9.93287 -9.93263 -9.92200 -9.92192 -9.91880 -9.91633 -9.91389 -9.91314 -9.91254 -9.91214 -9.91203 -9.91193 -9.91169 -9.91132 -9.90508 -9.90443 -9.90327 -9.90308 -9.90202 -9.16934 -6.99502 -6.98134 -6.98118 -0.94941 -0.84392 -0.83840 -0.83062 -0.79244 -0.77618 -0.74257 -0.72400 -0.69856 -0.68104 -0.67272 -0.66918 -0.65850 -0.63999 -0.63805 -0.63738 -0.59153 -0.58730 -0.56957 -0.55241 -0.54426 -0.53114 -0.51771 -0.51660 -0.50749 -0.47976 -0.45758 -0.45689 -0.44789 -0.43166 -0.42904 -0.42450 -0.42276 -0.41685 -0.40406 -0.40157 -0.39816 -0.39713 -0.39627 -0.39370 -0.37923 -0.37798 -0.37375 -0.37038 -0.36661 -0.35982 -0.34868 -0.34666 -0.33923 -0.33631 -0.33448 -0.32883 -0.32628 -0.32462 -0.32442 -0.32156 -0.31839 -0.31100 -0.30437 -0.30116 -0.30036 -0.29481 -0.26740 -0.25903 -0.25772 -0.22706 -0.22446 -0.20322 -0.20087 -0.17957 -0.16503 -0.16266 -0.05932 -0.04049 -0.03614 -0.01934 -0.00553 0.02683 0.05004 0.06476 0.06891 0.07642 0.08468 0.09442 0.09720 0.09992 0.10477 0.10592 0.10765 0.11422 0.11471 0.11665 0.11836 0.12621 0.12675 0.13027 0.13568 0.13885 0.13912 0.14231 0.14487 0.14854 0.15154 0.15660 0.16127 0.16731 0.16920 0.17099 0.17590 0.18005 0.18323 0.18646 0.18949 0.19033 0.19500 0.20327 0.20579 0.20795 0.20995 0.21501 0.21551 0.22114 0.22616 0.22882 0.23311 0.23538 0.24801 0.25317 0.25802 0.26035 0.26216 0.26591 0.27500 0.28096 0.28316 0.28932 0.28951 0.29393 0.30124 0.30474 0.30793 0.31862 0.32098 0.32197 0.32508 0.33177 0.33698 0.33752 0.34316 0.34605 0.35002 0.35607 0.36234 0.36610 0.36942 0.37085 0.37262 0.37488 0.37666 0.38017 0.38776 0.38979 0.39453 0.39674 0.40020 0.40648 0.40829 0.41194 0.41731 0.42506 0.43206 0.44104 0.44797 0.45122 0.45589 0.46084 0.46334 0.47027 0.48084 0.48436 0.49501 0.50485 0.50867 0.51675 0.52799 0.53430 0.53781 0.54605 0.55554 0.57797 0.59175 0.60257 0.61427 0.62412 0.62925 0.63090 0.63849 0.64527 0.65048 0.65630 0.67408 0.68413 0.69018 0.69378 0.70358 0.71149 0.71752 0.74365 0.76668 0.77939 0.79717 0.80231 0.81487 0.83025 0.83763 0.84280 0.85999 0.86850 0.89151 0.90049 0.90861 0.91475 0.92687 0.93422 0.93544 0.94465 0.94845 0.95279 0.96423 0.97556 0.98224 0.99996 1.01002 1.01394 1.02544 1.03337 1.03416 1.04893 1.05341 1.06193 1.06764 1.07957 1.09510 1.10401 1.10949 1.11642 1.12033 1.12727 1.13254 1.13537 1.15433 1.16194 1.17176 1.18787 1.20124 1.21726 1.21998 1.24708 1.25281 1.25817 1.26479 1.27821 1.29103 1.32121 1.32596 1.35871 1.38254 1.38843 1.44865 1.48817 1.49716 1.50106 1.57060 1.65402 5.88754 5.92129 5.92450 8.82964 22.27918 22.42955 22.49204 22.51209 22.52198 22.55683 22.56319 22.57349 22.58555 22.59175 22.59241 22.59470 22.60966 22.64115 22.65316 22.65901 22.68567 22.69885 22.70587 22.76309 22.78731 22.80596 31.52265 31.52493 31.52600 31.54778 217.73317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Cl N N N 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 H H H -0.083948 -0.079299 -0.255103 -0.088218 -0.092327 -0.350467 -0.350836 0.308524 0.137210 0.207281 -0.394658 -0.355418 -0.357778 -0.370712 0.342058 -0.328636 -0.223262 -0.141041 -0.617820 -0.615904 -0.618044 -0.616500 -0.413609 -0.401928 -0.243741 -0.234364 -0.249333 0.209106 0.220256 0.230993 0.196327 0.278234 0.190004 0.236675 0.213693 0.216415 0.264318 0.268920 0.250196 0.221338 0.189966 0.224479 0.220880 0.190985 0.231805 0.192645 0.227147 0.221656 0.219351 0.195246 0.224101 0.243434 0.231605 0.226033 0.223571 0.228497 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 Cl N N N N C C C C C C C C C C C C C C C C C C C C C C -0.083948 -0.079299 -0.255103 -0.088218 -0.092327 0.078895 0.076484 0.308524 0.137210 0.207281 -0.116424 0.071261 0.072329 -0.106394 0.342058 -0.059716 0.026935 -0.141041 0.017962 0.027765 0.023404 0.022197 -0.170175 -0.170323 -0.017708 -0.010793 -0.020836 0.00000 -1.36345487e+00 2.91427813e-01 -8.97750852e-01 3.31643197e+02 1.31805649e+00 2.11431478e+02 -1.22456136e+01 -1.39490170e-01 3.15531376e+02 -20.7432 -3.7856 -0.0005 -0.0004 -0.0001 3.9068 4.8982 15.5333 21.1647 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.0727 15.2810 21.1311 23.9327 29.0194 46.7092 48.6889 67.9065 77.0102 86.7481 98.2719 103.0332 119.9859 151.5847 164.4712 191.1736 203.1511 207.7029 211.5570 214.9117 219.4017 238.9356 250.9847 267.4876 282.7338 301.2544 307.8613 333.1979 345.0893 361.7192 374.8123 406.6128 408.3500 419.3769 428.3653 432.5857 441.0770 467.0657 499.8108 553.1207 577.2544 584.1679 604.5716 616.1016 617.4150 647.0788 651.0385 703.7590 744.6400 755.0622 766.1812 784.5367 792.5018 800.2071 807.6690 808.6638 817.3436 828.0747 851.5783 875.7306 917.8425 922.3004 943.3000 959.3076 974.7112 988.7174 992.5451 1001.8881 1026.9142 1031.7970 1032.8469 1033.7653 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