Gaussian 09 GINC-KIMIK2025 CBGUSER 000051469 EM64L-G09RevD.01 15-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 310.2408999999998 0 1 AuxInfo=1/0/N:15,25,11,24,22,23,17,20,21,14,19,8,5,7,13,10,6,18,9,16,12,4,3,1,2/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,18.3,19.3,20.3/rA:54OONCCCCCC3CCCC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s8;s1s10;s9;s9;s11;s2s13;s14;s12;s16s17;s18;s18;s20;s21;s22s23;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s17;s19;s1;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25190.inp" -scrdir="/scratch/" chk=000051469.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 000051469 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 25 12 46 16 25 6 7 10 5 6 8 9 7 26 27 28 29 30 31 11 32 33 13 14 12 34 35 15 36 37 18 38 16 39 17 40 41 42 43 19 19 44 20 21 45 22 47 23 48 24 49 24 50 51 52 53 54 1.427 0.9729 1.3609 1.4268 1.4638 1.4635 1.4542 1.5484 1.5439 1.5392 1.5398 1.5325 1.0946 1.0978 1.0999 1.0934 1.0973 1.0952 1.5229 1.0971 1.0984 1.3935 1.3937 1.5337 1.0981 1.0981 1.5202 1.0951 1.0945 1.513 1.0964 1.3948 1.084 1.3948 1.083 1.0946 1.0948 1.0947 1.3949 1.3949 1.0862 1.3843 1.3843 1.0866 1.3949 1.0861 1.3949 1.0858 1.3949 1.0861 1.3948 1.0862 1.0861 1.0954 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 16 6 6 7 5 5 5 6 6 8 4 4 4 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 4 4 4 11 11 32 4 4 13 3 3 3 12 12 34 8 8 8 15 15 36 1 1 1 10 10 18 9 9 16 9 9 17 11 11 11 41 41 42 2 2 13 14 14 19 12 12 20 16 16 17 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 2 2 2 52 52 53 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 25 25 25 46 25 7 10 10 6 8 9 8 9 9 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 11 32 33 32 33 33 13 14 14 12 34 35 34 35 35 15 36 37 36 37 37 10 18 38 18 38 38 16 39 39 17 40 40 41 42 43 42 43 43 13 19 19 19 44 44 20 21 21 17 45 45 22 47 47 23 48 48 24 49 49 24 50 50 23 51 51 52 53 54 53 54 54 107.8601 117.0791 105.9989 112.8749 112.8732 100.0452 111.6616 110.8079 109.2298 116.0487 108.8575 105.7618 114.225 110.5185 110.719 108.5291 107.004 102.3514 110.0376 112.3215 110.3181 114.9826 106.8183 105.4137 112.8892 110.7306 108.8724 110.4431 108.4578 111.0559 111.0962 110.0829 109.7577 109.0195 105.6721 119.9232 119.884 120.1929 110.8332 111.2883 108.2593 110.2826 108.9188 107.1369 111.0531 110.9897 111.7135 108.0546 107.5047 107.3417 110.2786 108.2063 106.7791 111.4826 111.4865 108.4338 119.9037 117.5833 122.513 119.906 123.5281 116.5658 110.2788 111.0446 111.0529 108.0124 108.0126 108.3271 120.0141 119.9867 119.9992 119.994 120.0531 119.9529 119.2331 119.2322 121.5347 120.0042 120.3345 119.6612 119.2356 121.2562 119.508 119.2289 122.2391 118.5247 119.9978 120.0061 119.9961 120.0053 120.0157 119.9787 119.9977 119.9983 120.0039 111.5774 107.1314 111.5796 106.9171 112.3458 106.9218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 46 46 46 25 25 16 16 16 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 4 4 4 26 26 26 27 27 27 4 4 4 32 32 32 33 33 33 4 4 14 14 4 4 13 13 3 3 3 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 1 1 10 10 38 38 9 9 39 39 9 9 40 40 2 2 13 13 14 14 44 44 12 12 21 21 12 12 20 20 18 18 47 47 18 18 48 48 20 20 49 49 21 21 50 50 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 12 12 12 16 16 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 18 38 13 19 52 53 54 4 28 29 4 28 29 5 30 31 5 30 31 12 34 35 12 34 35 7 26 27 7 26 27 7 26 27 3 28 29 3 28 29 3 28 29 11 32 33 11 32 33 11 32 33 13 14 13 14 13 14 3 30 31 3 30 31 3 30 31 15 36 37 15 36 37 15 36 37 16 39 16 39 17 40 17 40 1 18 38 1 18 38 1 18 38 41 42 43 41 42 43 41 42 43 20 21 20 21 20 21 2 19 2 19 19 44 19 44 17 45 17 45 16 45 16 45 22 47 22 47 23 48 23 48 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 51 176.6092 -61.215 55.3267 0.0392 -179.9999 -63.3078 179.9905 63.2819 44.1089 -73.1638 167.9765 168.1535 50.8808 -67.9789 -26.5271 92.1981 -145.982 -150.5728 -31.8476 89.9723 178.6222 -58.262 59.2257 -61.2017 61.9142 179.4019 26.5439 148.5562 -90.7273 142.0277 -95.96 24.7566 -96.4403 25.572 146.2886 -42.5748 74.4971 -164.6454 -159.8853 -42.8134 78.0441 76.6437 -166.2845 -45.4269 -175.7723 61.7633 -54.9374 -66.0592 171.4765 54.7757 61.5738 -60.8905 -177.5912 -60.0112 120.0068 -173.1801 6.8379 63.1551 -116.8268 -1.3717 -122.7463 118.2737 -125.607 113.0184 -5.9616 117.2298 -4.1448 -123.1248 -178.9826 60.7938 -58.9694 -55.7463 -175.9698 64.2669 59.5576 -60.666 179.5708 -179.9895 0.0288 -0.0077 -179.9893 179.9839 0.0816 0.002 -179.9003 -59.7868 179.9901 58.65 176.5186 56.2955 -65.0447 59.2128 -61.0103 177.6496 -179.7273 60.5779 -60.0269 -57.7775 -177.4723 61.9229 57.7877 -61.9072 177.488 148.544 -31.4372 -90.0208 89.998 33.0789 -146.9024 179.9647 0.0038 -0.0545 179.9846 0.0074 -179.9786 179.9164 -0.0696 -179.9553 0.0181 0.0056 179.979 -0.0113 -179.9848 179.9748 0.0012 -179.9764 0.1571 0.0044 -179.8621 179.9866 -1.0142 0.0059 179.0051 -0.0096 -179.9519 179.8592 -0.0831 -0.0109 179.7593 -179.0474 0.7228 0.0047 -179.9253 179.947 0.017 0.0057 179.9356 -179.7646 0.1653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109423 LenC2= 17952 LenP2D= 54821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.10D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00140 0.00369 0.00391 0.00493 0.00507 0.00563 0.00640 0.00849 0.01199 0.01334 0.01376 0.01610 0.01708 0.02086 0.02148 0.02152 0.02155 0.02157 0.02157 0.02158 0.02160 0.02165 0.02177 0.02185 0.02210 0.02214 0.02222 0.02232 0.02284 0.02450 0.02686 0.03404 0.03638 0.03714 0.04454 0.04796 0.04807 0.04912 0.05057 0.05092 0.05520 0.05532 0.05551 0.05595 0.05674 0.05853 0.06081 0.06556 0.06812 0.06828 0.08003 0.08146 0.08284 0.08379 0.08732 0.09093 0.09553 0.09700 0.09941 0.10247 0.10685 0.12176 0.12517 0.13186 0.13903 0.14953 0.15631 0.15899 0.15976 0.15988 0.15999 0.16000 0.16000 0.16005 0.16009 0.16013 0.16028 0.16042 0.16104 0.16123 0.16298 0.17195 0.18014 0.19084 0.20200 0.21545 0.21837 0.21990 0.21998 0.22111 0.22843 0.23076 0.23528 0.23746 0.24317 0.24834 0.26341 0.26551 0.27411 0.28293 0.28634 0.28952 0.30029 0.30327 0.30633 0.31671 0.32398 0.33188 0.33705 0.33800 0.33870 0.33918 0.33975 0.33992 0.34106 0.34178 0.34188 0.34206 0.34229 0.34260 0.34273 0.34287 0.34308 0.34385 0.34438 0.34916 0.35016 0.35104 0.35229 0.35251 0.35261 0.35263 0.35271 0.35299 0.35352 0.36218 0.36647 0.36972 0.40200 0.40865 0.42412 0.42922 0.43167 0.43449 0.45514 0.45639 0.46284 0.46639 0.46730 0.47133 0.47861 0.48421 0.49030 0.52766 0.56561 RFO step: Lambda=-2.82350008D-08. 1 2 0.00129611 0.00000061 0.00000105 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 2.80341 1.87319 2.66174 2.76355 2.79990 2.78147 2.73585 2.97372 2.95561 2.94428 2.92823 2.91403 2.08469 2.09141 2.10363 2.08697 2.09621 2.11118 2.92066 2.09610 2.09738 2.69214 2.67504 2.96171 2.09592 2.09459 2.91750 2.09448 2.09199 2.87169 2.10114 2.66986 2.06867 2.67918 2.06841 2.08917 2.09180 2.09160 2.67788 2.65585 2.07194 2.67988 2.68381 2.06767 2.67010 2.07431 2.66890 2.07089 2.67304 2.07101 2.67422 2.07134 2.07074 2.09399 2.07903 2.09405 1.89417 2.05229 1.95285 2.14749 2.11521 1.76479 1.94174 1.89110 1.92846 1.98554 1.94456 1.80646 1.96345 1.90837 1.96935 1.91520 1.89900 1.83744 1.92732 1.96007 1.90382 1.96872 1.86678 1.78384 1.93732 1.98315 1.96223 1.92188 1.87657 2.00060 1.92069 1.88286 1.89875 1.90498 1.84996 2.06611 2.15038 2.06621 2.04013 1.90128 1.91944 1.86574 1.86008 1.86961 1.96108 1.91041 1.90796 1.90911 1.91491 1.85748 1.84146 1.94619 1.91135 1.95188 1.89504 1.91593 2.10906 2.08146 2.09267 2.09974 2.10530 2.07814 1.94473 1.93775 1.94000 1.87979 1.88112 1.87757 2.17199 2.00823 2.10297 2.11700 2.08573 2.08046 2.10368 2.10251 2.07618 2.07132 2.07855 2.13331 2.10566 2.08636 2.09116 2.10194 2.07860 2.10262 2.09581 2.09314 2.09420 2.09893 2.09181 2.09245 2.08784 2.09727 2.09807 1.94545 1.83616 1.94576 1.91304 1.90926 1.91282 -2.99874 -0.87615 1.24789 -0.00026 3.13995 -1.06931 -3.14141 1.06978 0.02199 -2.03058 2.17064 -2.73567 1.49495 -0.58702 0.40168 2.49741 -1.66828 -3.11575 -1.02002 1.09747 1.38546 -2.78177 -0.73765 -1.33773 0.77823 2.82235 0.66848 2.79958 -1.37164 2.71640 -1.43569 0.67628 -1.42342 0.70767 2.81964 -0.42535 1.64305 -2.56846 -2.48296 -0.41456 1.65711 1.59782 -2.61697 -0.54529 -3.09070 1.04595 -0.96483 -1.14500 2.99165 0.98087 1.08017 -1.06636 -3.07714 -1.23612 1.87131 3.09943 -0.07632 0.90553 -2.27022 -0.65939 -2.73765 1.45347 -2.78655 1.41838 -0.67369 1.37593 -0.70233 -2.79440 3.13742 1.01278 -1.01545 -0.98746 -3.11211 1.14285 1.02366 -1.10098 -3.12921 3.12220 -0.02040 0.01309 -3.12951 -3.11874 0.01803 -0.01130 3.12546 -1.24134 2.92295 0.80626 2.90734 0.78843 -1.32825 0.91252 -1.20639 2.96012 -3.13690 1.05097 -1.03838 -1.01152 -3.10683 1.08701 1.01992 -1.07539 3.11845 2.47034 -0.71520 -1.75559 1.34204 0.34896 -2.83658 3.13499 -0.00515 -0.00558 3.13746 0.00161 -3.13735 -3.13523 0.00899 3.13818 -0.00158 -0.00473 3.13869 0.00652 -3.13697 -3.13770 0.00200 3.09581 -0.05207 -0.00248 3.13282 -3.09860 0.05080 -0.00028 -3.13407 0.00293 3.13671 -3.13236 0.00143 0.00261 -3.13919 3.13628 -0.00552 -0.00058 3.13671 -3.13437 0.00293 -0.00217 -3.13946 3.13963 0.00234 0.00005 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00005 0.00009 0.00012 0.00022 0.00024 -0.00013 -0.00022 -0.00027 -0.00035 -0.00004 0.00004 -0.00017 -0.00016 -0.00008 -0.00029 -0.00008 0.00000 -0.00021 -0.00016 -0.00015 -0.00016 -0.00014 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00011 -0.00002 -0.00026 -0.00017 -0.00015 -0.00006 -0.00002 -0.00001 -0.00005 -0.00004 0.00011 0.00009 0.00020 0.00018 -0.00013 -0.00003 -0.00015 -0.00004 0.00010 -0.00002 0.00012 0.00000 0.00006 0.00006 -0.00003 -0.00002 -0.00006 0.00003 0.00003 0.00012 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00010 -0.00008 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00000 2.80356 1.87320 2.66175 2.76358 2.79975 2.78143 2.73577 2.97368 2.95561 2.94427 2.92824 2.91408 2.08470 2.09143 2.10368 2.08697 2.09623 2.11120 2.92067 2.09610 2.09739 2.69214 2.67499 2.96177 2.09591 2.09462 2.91750 2.09448 2.09199 2.87163 2.10113 2.66985 2.06869 2.67920 2.06839 2.08917 2.09181 2.09160 2.67790 2.65584 2.07195 2.67988 2.68383 2.06767 2.67011 2.07431 2.66888 2.07089 2.67303 2.07102 2.67423 2.07134 2.07074 2.09399 2.07903 2.09405 1.89413 2.05225 1.95294 2.14764 2.11536 1.76467 1.94185 1.89108 1.92850 1.98568 1.94443 1.80648 1.96355 1.90834 1.96929 1.91521 1.89897 1.83741 1.92737 1.96006 1.90369 1.96893 1.86668 1.78391 1.93740 1.98309 1.96219 1.92190 1.87652 2.00055 1.92065 1.88294 1.89872 1.90499 1.85001 2.06601 2.15047 2.06622 2.04008 1.90133 1.91950 1.86584 1.85995 1.86955 1.96108 1.91043 1.90793 1.90910 1.91492 1.85749 1.84130 1.94615 1.91133 1.95202 1.89499 1.91605 2.10905 2.08145 2.09269 2.09974 2.10533 2.07811 1.94472 1.93774 1.94000 1.87979 1.88113 1.87758 2.17199 2.00823 2.10297 2.11698 2.08575 2.08045 2.10375 2.10244 2.07618 2.07132 2.07854 2.13332 2.10565 2.08636 2.09116 2.10195 2.07854 2.10268 2.09582 2.09313 2.09421 2.09892 2.09181 2.09245 2.08785 2.09727 2.09806 1.94543 1.83616 1.94576 1.91307 1.90925 1.91284 -2.99926 -0.87663 1.24753 -0.00031 3.13988 -1.06923 -3.14134 1.06983 0.02305 -2.02938 2.17193 -2.73568 1.49508 -0.58679 0.40079 2.49654 -1.66920 -3.11560 -1.01985 1.09759 1.38542 -2.78167 -0.73754 -1.33892 0.77718 2.82130 0.66872 2.79981 -1.37141 2.71667 -1.43543 0.67654 -1.42327 0.70782 2.81978 -0.42611 1.64227 -2.56932 -2.48379 -0.41541 1.65619 1.59702 -2.61779 -0.54619 -3.09083 1.04593 -0.96493 -1.14519 2.99157 0.98071 1.08009 -1.06633 -3.07719 -1.23493 1.87238 3.10071 -0.07517 0.90675 -2.26913 -0.65904 -2.73740 1.45379 -2.78629 1.41853 -0.67346 1.37625 -0.70211 -2.79410 3.13745 1.01280 -1.01543 -0.98756 -3.11221 1.14275 1.02362 -1.10103 -3.12926 3.12230 -0.02028 0.01331 -3.12927 -3.11887 0.01781 -0.01157 3.12511 -1.24138 2.92298 0.80609 2.90718 0.78835 -1.32853 0.91243 -1.20639 2.95991 -3.13707 1.05082 -1.03854 -1.01166 -3.10696 1.08687 1.01979 -1.07551 3.11832 2.47024 -0.71522 -1.75585 1.34188 0.34881 -2.83664 3.13497 -0.00516 -0.00563 3.13743 0.00172 -3.13726 -3.13504 0.00917 3.13805 -0.00160 -0.00488 3.13865 0.00661 -3.13698 -3.13759 0.00200 3.09587 -0.05201 -0.00251 3.13280 -3.09866 0.05082 -0.00025 -3.13395 0.00293 3.13670 -3.13236 0.00141 0.00259 -3.13918 3.13618 -0.00559 -0.00057 3.13669 -3.13433 0.00293 -0.00218 -3.13944 3.13960 0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.005404 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.668575e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 25 12 46 16 25 6 7 10 5 6 8 9 7 26 27 28 29 30 31 11 32 33 13 14 12 34 35 15 36 37 18 38 16 39 17 40 41 42 43 19 19 44 20 21 45 22 47 23 48 24 49 24 50 51 52 53 54 1.4835 0.9912 1.4085 1.4624 1.4816 1.4719 1.4477 1.5736 1.564 1.558 1.5496 1.542 1.1032 1.1067 1.1132 1.1044 1.1093 1.1172 1.5455 1.1092 1.1099 1.4246 1.4156 1.5673 1.1091 1.1084 1.5439 1.1083 1.107 1.5196 1.1119 1.4128 1.0947 1.4178 1.0946 1.1055 1.1069 1.1068 1.4171 1.4054 1.0964 1.4181 1.4202 1.0942 1.413 1.0977 1.4123 1.0959 1.4145 1.0959 1.4151 1.0961 1.0958 1.1081 1.1002 1.1081 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 16 6 6 7 5 5 5 6 6 8 4 4 4 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 4 4 4 11 11 32 4 4 13 3 3 3 12 12 34 8 8 8 15 15 36 1 1 1 10 10 18 9 9 16 9 9 17 11 11 11 41 41 42 2 2 13 14 14 19 12 12 20 16 16 17 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 2 2 2 52 52 53 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 25 25 25 46 25 7 10 10 6 8 9 8 9 9 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 11 32 33 32 33 33 13 14 14 12 34 35 34 35 35 15 36 37 36 37 37 10 18 38 18 38 38 16 39 39 17 40 40 41 42 43 42 43 43 13 19 19 19 44 44 20 21 21 17 45 45 22 47 47 23 48 48 24 49 49 24 50 50 23 51 51 52 53 54 53 54 54 108.5281 117.5878 111.8899 123.0422 121.1928 101.115 111.2537 108.3522 110.4925 113.7633 111.4149 103.5024 112.4975 109.3417 112.8352 109.7328 108.8045 105.2774 110.4271 112.3038 109.081 112.7994 106.9585 102.2068 111.0005 113.626 112.4275 110.1157 107.5196 114.6261 110.0474 107.8798 108.7902 109.1474 105.9947 118.3792 123.2079 118.3849 116.8906 108.9354 109.9756 106.8991 106.5747 107.1206 112.3617 109.4584 109.3182 109.3837 109.7164 106.4258 105.5079 111.5084 109.5122 111.8346 108.578 109.7747 120.8403 119.2587 119.901 120.3061 120.6248 119.0685 111.4246 111.0248 111.1539 107.704 107.7804 107.5766 124.4457 115.0629 120.4914 121.295 119.5033 119.2015 120.5318 120.4649 118.9563 118.6777 119.0923 122.2299 120.6452 119.5393 119.8145 120.4324 119.095 120.4711 120.0813 119.9283 119.9889 120.2598 119.8517 119.8885 119.6245 120.1645 120.2105 111.466 105.2043 111.4841 109.6094 109.3923 109.5966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 46 46 46 25 25 16 16 16 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 4 4 4 26 26 26 27 27 27 4 4 4 32 32 32 33 33 33 4 4 14 14 4 4 13 13 3 3 3 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 1 1 10 10 38 38 9 9 39 39 9 9 40 40 2 2 13 13 14 14 44 44 12 12 21 21 12 12 20 20 18 18 47 47 18 18 48 48 20 20 49 49 21 21 50 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 12 12 12 16 16 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 18 38 13 19 52 53 54 4 28 29 4 28 29 5 30 31 5 30 31 12 34 35 12 34 35 7 26 27 7 26 27 7 26 27 3 28 29 3 28 29 3 28 29 11 32 33 11 32 33 11 32 33 13 14 13 14 13 14 3 30 31 3 30 31 3 30 31 15 36 37 15 36 37 15 36 37 16 39 16 39 17 40 17 40 1 18 38 1 18 38 1 18 38 41 42 43 41 42 43 41 42 43 20 21 20 21 20 21 2 19 2 19 19 44 19 44 17 45 17 45 16 45 16 45 22 47 22 47 23 48 23 48 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 -171.8153 -50.1997 71.4986 -0.015 179.9058 -61.2668 -179.9894 61.2938 1.2597 -116.3437 124.3685 -156.7424 85.6542 -33.6336 23.0148 143.0912 -95.5853 -178.5195 -58.4431 62.8804 79.3809 -159.3839 -42.2643 -76.6461 44.5891 161.7087 38.3011 160.4039 -78.5894 155.6385 -82.2587 38.748 -81.5562 40.5466 161.5533 -24.3708 94.1397 -147.1621 -142.2631 -23.7526 94.9456 91.5483 -149.9412 -31.243 -177.0841 59.9285 -55.2808 -65.6035 171.4092 56.1998 61.8893 -61.098 -176.3074 -70.8246 107.2184 177.5842 -4.3727 51.8828 -130.0741 -37.7805 -156.8556 83.2775 -159.6574 81.2674 -38.5995 78.8348 -40.2404 -160.1073 179.7611 58.0279 -58.1811 -56.5775 -178.3106 65.4804 58.6517 -63.0815 -179.2905 178.8892 -1.1688 0.7502 -179.3077 -178.6905 1.0329 -0.6476 179.0759 -71.1234 167.4725 46.1956 166.5781 45.1739 -76.103 52.2833 -69.1208 169.6023 -179.7314 60.2163 -59.4946 -57.9557 -178.008 62.2812 58.4371 -61.6152 178.674 141.5403 -40.9781 -100.5882 76.8934 19.9941 -162.5243 179.6219 -0.2949 -0.3198 179.7634 0.092 -179.757 -179.6357 0.5152 179.8046 -0.0905 -0.2712 179.8338 0.3734 -179.735 -179.7771 0.1145 177.377 -2.9835 -0.1421 179.4973 -177.537 2.9104 -0.0161 -179.5688 0.1677 179.7204 -179.4708 0.082 0.1493 -179.8625 179.6957 -0.316 -0.0334 179.7203 -179.5859 0.1678 -0.1242 -179.8778 179.8876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2408999999998 AuxInfo=1/0/N:15,25,11,24,22,23,17,20,21,14,19,8,5,7,13,10,6,18,9,16,12,4,3,1,2/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,18.3,19.3,20.3/rA:54OONCCCCCC3CCCC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s8;s1s10;s9;s9;s11;s2s13;s14;s12;s16s17;s18;s18;s20;s21;s22s23;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s17;s19;s1;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4216027 0.0918470 0.0849286 -9.94211 -9.91222 -9.90561 -9.90493 -9.90367 -9.90252 -9.90212 -9.90046 -9.90026 -9.90006 -9.89579 -9.89523 -9.88598 -9.88265 -9.88253 -9.88247 -9.88091 -9.87502 -9.87336 -9.86949 -0.98322 -0.94196 -0.85760 -0.78781 -0.77591 -0.74164 -0.70863 -0.69326 -0.68120 -0.68016 -0.66914 -0.65753 -0.64273 -0.62469 -0.59653 -0.57147 -0.55137 -0.54990 -0.53484 -0.52690 -0.51905 -0.50359 -0.49486 -0.47802 -0.47084 -0.45788 -0.43784 -0.43530 -0.41985 -0.41968 -0.41753 -0.41210 -0.40755 -0.39694 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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 H 1S 2S 27 H 1S 2S 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 1 1.4951 2.1028 -2.5567 3.6323 -139.9325 -152.2942 -139.3505 -5.6058 7.6663 -2.1714 3.9266 -8.4352 4.5086 -5.6058 7.6663 -2.1714 95.6597 -46.2603 4.4809 34.1461 11.3113 -53.1420 2.4619 -25.1831 3.9530 -10.8828 -12883.9307 -2452.0995 -1208.6095 50.9031 430.0392 55.2739 -46.2300 28.7098 -28.0296 -2837.3812 -2290.5241 -576.3322 -93.2248 -49.2309 65.2214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:15,25,11,24,22,23,17,20,21,14,19,8,5,7,13,10,6,18,9,16,12,4,3,1,2/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,18.3,19.3,20.3/rA:54OONCCCCCC3CCCC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s8;s1s10;s9;s9;s11;s2s13;s14;s12;s16s17;s18;s18;s20;s21;s22s23;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s17;s19;s1;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3786642 0.1009226 0.0902475 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= 288 288 289 289 289 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109423 LenC2= 18133 LenP2D= 55396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.01D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 292 292 292 292 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.97243400676 -1059.11744818122 -0.145014174460 -1059.41187308112 -0.294424899893 -1059.42821344975 -0.016340368633 -1059.44815659148 -0.019943141731 -1059.44963863434 -0.001482042863 -1059.44969197286 -0.000053338519 -1059.44970388013 -0.000011907266 -1059.44972195744 -0.000018077312 -1059.44973267166 -0.000010714223 -1059.44973045518 0.000002216489 -1059.44973325756 -0.000002802386 -1059.44973327126 -0.000000013698 -1059.44973327191 -0.000000000656 -1059.44973327204 -0.000000000129 -1059.44973327208 -0.000000000036 -1059.44973327 16 1.055711221984e+03 -6.806180894469e+03 2.521257102056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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. 5.88208925e-01 8.27301479e-01 -1.00587831e+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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027288387 -0.012162866 0.019722793 -0.026020783 -0.025940544 0.003388230 0.006138083 0.001170559 0.005769810 -0.008471092 0.007856406 -0.005824772 -0.002316789 0.002087446 -0.009506230 -0.006472409 -0.013182259 0.001402192 -0.007756246 -0.012076479 -0.007015885 0.001295341 -0.003199067 0.003266554 0.027850375 0.014892396 0.003335512 -0.004915966 -0.020418764 0.007357628 -0.007930061 0.008219597 0.001549441 0.013710051 0.008292895 -0.001943528 0.008708884 0.010021399 -0.002708744 0.004777050 -0.004198799 0.012404251 -0.002542206 0.004981503 0.004279422 0.011509864 0.012685836 -0.002224660 -0.003594044 -0.003865019 0.002077343 -0.027592039 0.002637103 -0.010007028 -0.007277786 -0.016195281 0.010626905 0.010005255 0.008800181 -0.009662304 0.008336134 -0.006580664 0.019344881 0.007507997 0.007513219 -0.008710666 0.004973874 -0.003628471 0.009036000 0.013803060 0.001913536 0.002625749 -0.015146639 -0.002434962 -0.011791848 -0.005968470 -0.002374503 0.000131920 -0.003207928 0.006131663 -0.001679056 -0.000602966 0.015295698 -0.003473373 0.000011763 -0.002908932 0.005976938 0.011049806 0.006751563 -0.005273049 0.004512221 -0.006119476 -0.001923143 -0.006576104 -0.002330996 -0.003210381 0.004961540 0.004743212 -0.003041509 0.008736247 0.010767755 -0.007278545 0.003441577 -0.001129343 0.005683729 0.007344613 -0.001216683 0.003347859 -0.000069123 -0.008645679 0.000949918 -0.002083405 0.009377518 -0.010844633 -0.003519654 0.001286537 -0.005118600 0.007173338 0.004471024 -0.002352541 -0.003368289 0.003606285 0.006301800 -0.006350281 0.000059800 -0.003879509 0.002224834 0.007020241 -0.002992358 0.001171030 -0.003784070 0.004814663 -0.005154701 -0.004273858 -0.000576896 0.007583561 -0.012824512 -0.004516894 -0.004440595 0.001603912 -0.005821446 -0.007253550 -0.002944956 -0.000150187 0.004388863 0.003392829 -0.004210125 0.002846063 -0.002512039 0.005624069 0.006725155 0.000823853 0.001095705 0.002515342 0.009184727 -0.000536908 -0.004241705 -0.004845534 0.001212223 0.006859300 0.004205062 -0.005050720 0.027850375 0.008454339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.48292202066 -1059.48301722574 -0.000095205076 -1059.48301717552 0.000000050220 -1059.48330699485 -0.000289819330 -1059.48331136495 -0.000004370107 -1059.48330918746 0.000002177490 -1059.48331447755 -0.000005290085 -1059.48331453402 -0.000000056472 -1059.48331453477 -0.000000000751 -1059.48331453493 -0.000000000161 -1059.48331453490 0.000000000035 -1059.48331453 11 1.053962146290e+03 -6.803462155836e+03 2.520972192519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784513 -18.763704 -13.971631 -9.954403 -9.950246 -9.946317 -9.917740 -9.914915 -9.910910 -9.910548 -9.909747 -9.908968 -9.908830 -9.908384 -9.905852 -9.905131 -9.902806 -9.896133 -9.893451 -9.891729 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0.168564 0.171964 0.174671 0.174968 0.184328 0.185495 0.187647 0.194251 0.196180 0.197959 0.201859 0.206622 0.214603 0.216896 0.220604 0.229034 0.233618 0.234986 0.240356 0.242093 0.247660 0.254184 0.260500 0.268174 0.270237 0.273315 0.279409 0.281471 0.283780 0.287574 0.291975 0.296326 0.298754 0.307208 0.308401 0.321741 0.327432 0.331296 0.338908 0.341992 0.343617 0.347798 0.354075 0.357173 0.362424 0.364585 0.368099 0.373551 0.378709 0.384549 0.388788 0.394016 0.397328 0.405108 0.406159 0.411602 0.413269 0.416270 0.420072 0.425858 0.426333 0.433730 0.437563 0.448633 0.450006 0.455218 0.465222 0.470149 0.474213 0.480983 0.486668 0.492971 0.498498 0.503699 0.510152 0.528443 0.541240 0.552458 0.558569 0.562812 0.577098 0.596263 0.603167 0.609801 0.617996 0.629097 0.632737 0.636903 0.657215 0.657750 0.670976 0.685156 0.699540 0.704763 0.706585 0.721690 0.738472 0.753986 0.761758 0.789893 0.800607 0.814866 0.829846 0.847000 0.859744 0.866213 0.882183 0.891914 0.902263 0.905956 0.913097 0.937898 0.945385 0.950528 0.962290 0.966442 0.978867 1.005544 1.010138 1.013253 1.022458 1.028654 1.042046 1.050547 1.055662 1.067611 1.068550 1.076914 1.079457 1.092575 1.098881 1.104827 1.111289 1.124923 1.134330 1.148272 1.168396 1.177145 1.178196 1.194569 1.202539 1.205856 1.216570 1.234560 1.246709 1.261876 1.281962 1.296631 1.312028 1.331021 1.352094 1.388231 1.409703 1.425405 1.468098 1.496682 1.515957 1.537842 1.660536 1.746481 1.803828 22.309554 22.346676 22.515030 22.518046 22.532484 22.553512 22.571764 22.573193 22.597366 22.606122 22.634047 22.648249 22.661886 22.671977 22.676341 22.686320 22.691507 22.715295 22.734120 22.747144 22.775431 22.818196 31.563308 41.512993 41.568146 29.116537 29.118451 22.048177 15.956390 15.958692 15.958362 15.957749 15.954555 15.958821 15.958399 15.955912 15.955579 15.955280 15.956350 15.954739 15.954873 15.957522 15.955511 15.952938 15.954437 15.956090 15.957149 15.958275 15.953305 15.957643 2.537342 2.511648 1.684308 1.506933 1.519359 1.464265 1.546627 1.468998 1.606475 1.617638 1.616807 1.461891 1.604600 1.627582 1.521957 1.514746 1.439277 1.445451 1.486602 1.533455 1.389661 1.432731 1.393755 1.200055 1.214281 1.260559 1.352448 1.285924 1.157969 1.318066 1.367190 1.143446 0.968551 1.382395 1.169774 1.288381 1.191057 1.168016 1.227874 1.333103 1.292255 1.140927 1.240392 1.190423 1.140410 1.178916 1.398958 1.190024 1.307141 1.364838 1.303737 1.361622 1.433776 1.234563 1.577448 1.861901 1.384587 1.427338 1.563253 1.502087 1.454397 1.697136 1.142236 1.728793 1.217193 1.651946 1.711844 1.470421 1.366879 1.401749 1.594824 1.472693 1.846468 1.151943 1.537570 1.159877 1.250601 1.112314 1.308554 1.302588 1.304597 1.407238 1.260679 1.479273 1.283727 1.157748 1.342609 1.363726 1.264949 1.236952 1.142468 1.370529 1.265009 1.241525 1.323134 1.396495 1.230935 1.422423 1.274284 1.402704 1.309048 1.246799 1.571498 1.080175 1.285451 1.398621 1.389453 1.486956 1.262614 1.504658 1.415705 1.358856 1.309480 1.240034 1.203669 1.392066 1.358905 1.397262 1.357921 1.269517 1.306294 1.317082 1.554777 1.283058 1.525009 1.393937 1.416450 1.479300 1.519816 2.011701 1.518390 1.489148 1.556161 1.432142 1.739497 1.386646 1.687780 1.802732 1.768999 1.903177 1.544393 1.817570 1.649747 1.828183 1.677791 1.732026 1.994308 1.774954 1.681925 1.889615 2.005804 2.016619 1.907246 2.037522 1.920064 2.028140 2.035774 2.072814 2.270722 2.206553 1.977078 1.926406 1.977926 2.469820 2.013086 1.997324 2.076033 1.910058 1.919692 2.074785 1.822978 2.168008 2.213856 2.080921 2.024922 1.846587 2.053564 2.108212 2.011483 2.122414 2.279568 2.823281 2.571890 2.662144 2.291464 2.083964 2.013516 1.968474 2.283625 2.170025 2.516614 2.324318 2.503224 2.512148 2.402314 2.406737 2.537130 2.417044 2.640064 2.694746 2.724376 2.611998 2.715200 2.826080 3.004630 2.888215 2.934252 2.940199 2.838447 2.987268 2.933881 2.836153 2.958107 2.876801 2.852201 2.890685 2.852988 2.885387 2.972944 2.992167 2.605035 2.904088 2.659552 2.684461 2.723603 2.729006 2.734846 2.699194 2.817565 2.767017 2.903492 2.766357 2.692631 2.644459 2.814483 2.702698 2.709459 2.700364 2.713369 2.748911 2.792627 2.805839 2.829117 2.689453 2.840098 2.821783 2.789112 2.990621 3.268472 3.006312 2.953625 2.963114 3.087668 3.013095 3.099518 3.715595 4.796706 5.360285 57.409460 57.407282 57.409995 57.391521 57.409643 57.406158 57.403999 57.405248 57.408205 57.406934 57.403593 57.400745 57.394537 57.389499 57.388314 57.388945 57.390998 57.390911 57.402345 57.395716 57.381819 57.384808 80.071239 105.848511 105.841356 1.053962146290D+03 PT26178.300S 2017-05-16T00:26:13.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|27 H 1S|2S|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 1.13228 0.85950 0.94162 0.91497 1.25501 0.96620 1.24573 0.44296 0.19886 0.46294 1.13220 0.85948 0.93864 0.88096 1.14344 1.23285 1.09972 0.31106 0.39453 0.24340 1.15938 0.83077 0.83625 0.74631 0.93333 1.15336 0.94459 0.06304 0.27446 0.06744 1.17432 0.81374 0.72131 0.57378 0.87114 0.87051 0.85554 -0.03851 -0.06349 -0.05109 1.17424 0.81403 0.71978 0.67048 0.87592 0.92488 0.88254 0.12981 0.26256 0.15009 1.17429 0.81403 0.72908 0.66961 0.85341 0.86512 0.93469 0.09784 0.17204 0.24766 1.17427 0.81416 0.73172 0.61478 0.89813 0.95037 0.81296 0.12365 0.20106 0.07736 1.17428 0.81407 0.72469 0.65650 0.91001 0.88010 0.88405 0.19854 0.13839 0.13370 1.17437 0.81373 0.75490 0.40995 0.87102 0.85044 0.87528 -0.10536 -0.04577 -0.11834 1.17428 0.81407 0.73664 0.61970 0.81075 0.90894 0.94340 0.03259 0.15897 0.22764 1.17422 0.81421 0.72388 0.60734 0.90871 0.89907 0.87961 0.15420 0.11361 0.11748 1.17434 0.81391 0.73614 0.64946 0.89568 0.77173 0.92083 0.07753 0.03161 0.16699 1.17420 0.81391 0.74051 0.54301 0.90023 0.88326 0.90318 0.18154 0.21227 0.25997 1.17429 0.81396 0.74949 0.54858 0.90227 0.86887 0.88163 0.16130 0.11154 0.17372 1.17422 0.81430 0.72537 0.67689 0.90686 0.89354 0.92250 0.19679 0.16849 0.23019 1.17437 0.81389 0.77569 0.27044 0.78996 0.89875 0.88456 0.06507 0.05760 -0.04031 1.17438 0.81406 0.75439 0.51791 0.87313 0.86875 0.88211 0.04504 0.12673 0.17717 1.17434 0.81380 0.75583 0.37920 0.90933 0.81806 0.89352 -0.15535 0.13375 -0.14194 1.17429 0.81409 0.74669 0.54013 0.89584 0.88700 0.87177 0.13251 0.20060 0.11942 1.17432 0.81400 0.75009 0.53473 0.92423 0.81836 0.90319 0.09728 0.21987 0.22226 1.17433 0.81400 0.75068 0.52777 0.92966 0.81868 0.89542 0.09457 0.24052 0.16686 1.17438 0.81411 0.75589 0.50546 0.92389 0.80929 0.89144 0.04979 0.21230 0.09735 1.17438 0.81410 0.75548 0.51061 0.92218 0.80422 0.89768 0.00180 0.18678 0.16235 1.17438 0.81413 0.75540 0.51727 0.93715 0.80723 0.88191 0.14939 0.16973 0.04131 1.17428 0.81430 0.74861 0.67726 0.95865 0.91064 0.79817 0.21366 0.16576 0.10180 0.52050 0.23665 0.52016 0.25134 0.52134 0.28065 0.52301 0.23424 0.52288 0.28860 0.52225 0.24705 0.52085 0.27083 0.51896 0.27895 0.51905 0.27909 0.51766 0.23748 0.52218 0.26117 0.51820 0.24333 0.52633 0.24943 0.52180 0.22396 0.52294 0.22854 0.51624 0.26411 0.51595 0.27463 0.51620 0.27628 0.52112 0.25123 0.51619 0.23637 0.49890 0.15721 0.52096 0.23533 0.51599 0.19689 0.52114 0.24887 0.52104 0.24720 0.52059 0.24642 0.51723 0.26188 0.51680 0.23299 0.51720 0.26172 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420080 -0.236288 -0.008911 0.272737 -0.604341 -0.557769 -0.398448 -0.514310 0.519782 -0.426981 -0.392324 -0.238225 -0.612068 -0.385640 -0.709145 0.309960 -0.233659 0.419474 -0.382329 -0.458346 -0.412477 -0.233899 -0.229572 -0.247908 -0.563136 0.242851 0.228505 0.198008 0.242749 0.188525 0.230698 0.208322 0.202084 0.201854 0.244855 0.216647 0.238479 0.224239 0.254243 0.248521 0.219654 0.209424 0.207516 0.227650 0.247444 0.343890 0.243710 0.287127 0.229988 0.231759 0.232991 0.220889 0.250209 0.221073 0.00000 -9.94632 -9.91774 -9.91492 -9.91091 -9.91055 -9.90975 -9.90897 -9.90883 -9.90838 -9.90585 -9.90513 -9.90281 -9.89613 -9.89345 -9.89173 -9.88791 -9.88592 -9.88129 -9.88104 -9.87598 -0.95928 -0.92925 -0.83509 -0.77895 -0.76865 -0.73343 -0.70397 -0.68742 -0.67641 -0.67451 -0.66608 -0.64875 -0.63685 -0.62140 -0.59657 -0.56967 -0.54892 -0.54638 -0.53291 -0.52353 -0.51651 -0.49993 -0.48768 -0.47439 -0.46321 -0.44961 -0.43448 -0.42883 -0.41895 -0.41446 -0.41158 -0.40708 -0.39911 -0.39543 -0.38611 -0.38296 -0.37528 -0.36950 -0.36722 -0.36247 -0.35949 -0.35084 -0.34165 -0.33714 -0.32619 -0.32277 -0.32117 -0.31865 -0.31568 -0.31293 -0.31003 -0.30447 -0.30028 -0.29430 -0.28945 -0.28060 -0.27652 -0.27412 -0.26499 -0.26034 -0.25728 -0.23583 -0.22891 -0.21709 -0.21016 -0.18363 -0.14033 -0.04352 -0.04121 -0.02980 -0.01413 0.04424 0.04954 0.07835 0.08541 0.08871 0.09039 0.09487 0.09741 0.09831 0.10142 0.10900 0.11054 0.11849 0.12336 0.12891 0.13244 0.13249 0.13924 0.14575 0.14692 0.15047 0.15184 0.15765 0.16267 0.16413 0.16630 0.16856 0.17196 0.17467 0.17497 0.18433 0.18549 0.18765 0.19425 0.19618 0.19796 0.20186 0.20662 0.21460 0.21690 0.22060 0.22903 0.23362 0.23499 0.24036 0.24209 0.24766 0.25418 0.26050 0.26817 0.27024 0.27331 0.27941 0.28147 0.28378 0.28757 0.29198 0.29633 0.29875 0.30721 0.30840 0.32174 0.32743 0.33130 0.33891 0.34199 0.34362 0.34780 0.35407 0.35717 0.36242 0.36459 0.36810 0.37355 0.37871 0.38455 0.38879 0.39402 0.39733 0.40511 0.40616 0.41160 0.41327 0.41627 0.42007 0.42586 0.42633 0.43373 0.43756 0.44863 0.45001 0.45522 0.46522 0.47015 0.47421 0.48098 0.48667 0.49297 0.49850 0.50370 0.51015 0.52844 0.54124 0.55246 0.55857 0.56281 0.57710 0.59626 0.60317 0.60980 0.61800 0.62910 0.63274 0.63690 0.65722 0.65775 0.67098 0.68516 0.69954 0.70476 0.70658 0.72169 0.73847 0.75399 0.76176 0.78989 0.80061 0.81487 0.82985 0.84700 0.85974 0.86621 0.88218 0.89191 0.90226 0.90596 0.91310 0.93790 0.94539 0.95053 0.96229 0.96644 0.97887 1.00554 1.01014 1.01325 1.02246 1.02865 1.04205 1.05055 1.05566 1.06761 1.06855 1.07691 1.07946 1.09258 1.09888 1.10483 1.11129 1.12492 1.13433 1.14827 1.16840 1.17715 1.17820 1.19457 1.20254 1.20586 1.21657 1.23456 1.24671 1.26188 1.28196 1.29663 1.31203 1.33102 1.35209 1.38823 1.40970 1.42540 1.46810 1.49668 1.51596 1.53784 1.66054 1.74648 1.80383 22.30955 22.34668 22.51503 22.51805 22.53248 22.55351 22.57176 22.57319 22.59737 22.60612 22.63405 22.64825 22.66189 22.67198 22.67634 22.68632 22.69151 22.71529 22.73412 22.74714 22.77543 22.81820 31.56331 41.51299 41.56815 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 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1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13236 0.85946 0.94196 0.93629 1.26947 1.13869 1.02498 0.50360 0.37130 0.30143 1.13233 0.85936 0.94495 0.90327 1.04178 1.16941 1.21735 0.24169 0.36932 0.38955 1.15913 0.83123 0.80874 0.67577 0.92040 1.22703 0.93649 0.04200 0.38079 0.09412 1.17437 0.81382 0.71937 0.58260 0.87034 0.85253 0.84908 -0.02857 -0.04258 -0.03818 1.17431 0.81405 0.72299 0.67227 0.87432 0.91861 0.86092 0.12256 0.21630 0.14126 1.17432 0.81412 0.72675 0.68745 0.81266 0.93462 0.88382 0.06323 0.23992 0.14761 1.17434 0.81424 0.73169 0.62929 0.86967 0.92163 0.83473 0.11395 0.19826 0.11693 1.17433 0.81411 0.72322 0.66946 0.89112 0.88348 0.87419 0.15780 0.17628 0.11397 1.17443 0.81379 0.75256 0.45481 0.87791 0.89032 0.79782 -0.17388 -0.14288 0.06476 1.17432 0.81417 0.73417 0.62950 0.82045 0.87019 0.94703 0.09094 0.11262 0.23538 1.17428 0.81425 0.72212 0.62378 0.89177 0.90135 0.86480 0.13103 0.14172 0.10753 1.17446 0.81390 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0.86170 0.14418 0.16089 0.05818 1.17435 0.81432 0.74783 0.68523 0.86987 0.87754 0.88779 0.16629 0.16098 0.15376 0.51527 0.25407 0.51398 0.27083 0.51771 0.26978 0.51580 0.24398 0.51598 0.26990 0.51481 0.28945 0.51659 0.29625 0.51347 0.28869 0.51314 0.26628 0.51196 0.25959 0.51569 0.26968 0.51324 0.26297 0.51560 0.27335 0.51739 0.24466 0.51111 0.19401 0.51121 0.27059 0.51109 0.28365 0.51097 0.28066 0.51719 0.26389 0.51206 0.23930 0.48729 0.16782 0.51563 0.24858 0.51345 0.22161 0.51605 0.25803 0.51602 0.25845 0.51581 0.25517 0.51191 0.26935 0.51322 0.24290 0.51212 0.27041 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.479536 -0.269012 -0.075693 0.247191 -0.517597 -0.484507 -0.404730 -0.477959 0.490359 -0.428762 -0.372639 -0.203349 -0.554194 -0.453718 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-0.000002029 0.000002156 0.000004057 -0.000001313 310.2408999999998 AuxInfo=1/0/N:15,25,11,24,22,23,17,20,21,14,19,8,5,7,13,10,6,18,9,16,12,4,3,1,2/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,18.3,19.3,20.3/rA:54OONCCCCCC3CCCC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s8;s1s10;s9;s9;s11;s2s13;s14;s12;s16s17;s18;s18;s20;s21;s22s23;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s17;s19;s1;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000051469 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:15,25,11,24,22,23,17,20,21,14,19,8,5,7,13,10,6,18,9,16,12,4,3,1,2/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,18.3,19.3,20.3/rA:54OONCCCCCC3CCCC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s8;s1s10;s9;s9;s11;s2s13;s14;s12;s16s17;s18;s18;s20;s21;s22s23;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s17;s19;s1;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26853.inp" -scrdir="/scratch/" chk=000051469-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 000051469 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000068 0.089386 0.023606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.563431e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2169.0445236015 308 716 308 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C22H29NO2 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 0 310.2408999999998 AuxInfo=1/0/N:15,25,11,24,22,23,17,20,21,14,19,8,5,7,13,10,6,18,9,16,12,4,3,1,2/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,18.3,19.3,20.3/rA:54OONCCCCCC3CCCC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s8;s1s10;s9;s9;s11;s2s13;s14;s12;s16s17;s18;s18;s20;s21;s22s23;s2;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s17;s19;s1;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3786642 0.1009226 0.0902475 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= 21736 NPrTT= 109423 LenC2= 18133 LenP2D= 55396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.01D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 292 292 292 292 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.05933438163 -1059.21602097685 -0.156686595222 -1059.45150274710 -0.235481770250 -1059.46484890241 -0.013346155308 -1059.48155902737 -0.016710124958 -1059.48300244918 -0.001443421816 -1059.48306883550 -0.000066386316 -1059.48308038721 -0.000011551711 -1059.48322585470 -0.000145467493 -1059.48323456312 -0.000008708414 -1059.48323263218 0.000001930940 -1059.48323502737 -0.000002395187 -1059.48323504067 -0.000000013307 -1059.48323504125 -0.000000000581 -1059.48323504145 -0.000000000201 -1059.48323504145 0.000000000007 -1059.48323504 16 1.053962605492e+03 -6.803462793344e+03 2.520972429209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523244 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= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 5.23D+02 9.75D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.26D+02 2.32D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 3.94D-01 5.23D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.22D-04 8.02D-04. 89 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 2.23D-08 1.40D-05. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 2.26D-12 7.72D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.01D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 744 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.073 0.127 228.854 15.283 -4.000 195.410 526.969 -14.150 415.940 46.934 -12.636 360.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9894S 2017-05-16T01:07:45.000+02:00 -18.78451 -18.76372 -13.97163 -9.95438 -9.95024 -9.94632 -9.91773 -9.91491 -9.91090 -9.91055 -9.90973 -9.90896 -9.90882 -9.90838 -9.90584 -9.90513 -9.90281 -9.89614 -9.89344 -9.89173 -9.88791 -9.88592 -9.88129 -9.88104 -9.87598 -0.95928 -0.92926 -0.83508 -0.77894 -0.76864 -0.73343 -0.70397 -0.68742 -0.67641 -0.67451 -0.66608 -0.64875 -0.63685 -0.62140 -0.59657 -0.56967 -0.54892 -0.54638 -0.53291 -0.52352 -0.51650 -0.49993 -0.48768 -0.47438 -0.46321 -0.44961 -0.43448 -0.42882 -0.41894 -0.41446 -0.41158 -0.40708 -0.39911 -0.39542 -0.38611 -0.38296 -0.37529 -0.36950 -0.36722 -0.36247 -0.35949 -0.35084 -0.34165 -0.33714 -0.32619 -0.32277 -0.32117 -0.31864 -0.31568 -0.31293 -0.31002 -0.30447 -0.30028 -0.29430 -0.28945 -0.28060 -0.27652 -0.27413 -0.26499 -0.26034 -0.25729 -0.23584 -0.22891 -0.21710 -0.21016 -0.18363 -0.14033 -0.04351 -0.04121 -0.02979 -0.01412 0.04425 0.04955 0.07835 0.08541 0.08872 0.09039 0.09488 0.09743 0.09831 0.10142 0.10900 0.11053 0.11849 0.12337 0.12892 0.13244 0.13249 0.13924 0.14576 0.14693 0.15046 0.15185 0.15765 0.16267 0.16413 0.16630 0.16856 0.17197 0.17467 0.17497 0.18433 0.18550 0.18765 0.19425 0.19618 0.19797 0.20187 0.20662 0.21461 0.21690 0.22060 0.22905 0.23361 0.23500 0.24036 0.24209 0.24766 0.25417 0.26050 0.26818 0.27023 0.27333 0.27941 0.28148 0.28382 0.28761 0.29198 0.29632 0.29876 0.30718 0.30840 0.32173 0.32742 0.33129 0.33893 0.34200 0.34362 0.34779 0.35408 0.35717 0.36244 0.36460 0.36811 0.37356 0.37874 0.38456 0.38880 0.39414 0.39736 0.40511 0.40618 0.41162 0.41331 0.41633 0.42008 0.42585 0.42632 0.43376 0.43756 0.44864 0.45004 0.45524 0.46522 0.47016 0.47421 0.48097 0.48669 0.49298 0.49851 0.50371 0.51016 0.52845 0.54125 0.55248 0.55854 0.56279 0.57707 0.59625 0.60318 0.60982 0.61800 0.62909 0.63276 0.63692 0.65721 0.65773 0.67095 0.68518 0.69953 0.70479 0.70659 0.72171 0.73848 0.75398 0.76176 0.78993 0.80062 0.81489 0.82984 0.84700 0.85976 0.86621 0.88218 0.89193 0.90229 0.90596 0.91309 0.93789 0.94538 0.95053 0.96229 0.96643 0.97886 1.00554 1.01013 1.01325 1.02247 1.02867 1.04209 1.05055 1.05568 1.06761 1.06855 1.07691 1.07946 1.09258 1.09888 1.10483 1.11130 1.12492 1.13433 1.14827 1.16839 1.17715 1.17817 1.19457 1.20253 1.20585 1.21657 1.23457 1.24670 1.26187 1.28195 1.29663 1.31202 1.33101 1.35210 1.38825 1.40970 1.42541 1.46811 1.49666 1.51596 1.53785 1.66055 1.74648 1.80385 22.30956 22.34668 22.51504 22.51804 22.53249 22.55352 22.57177 22.57320 22.59737 22.60613 22.63405 22.64825 22.66189 22.67198 22.67634 22.68632 22.69151 22.71530 22.73413 22.74714 22.77544 22.81820 31.56331 41.51298 41.56815 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.479543 -0.269110 -0.075622 0.247048 -0.517656 -0.484793 -0.404698 -0.477724 0.490306 -0.428606 -0.372782 -0.203406 -0.554262 -0.453759 -0.699062 0.292306 -0.234923 0.440428 -0.384944 -0.446981 -0.388265 -0.218459 -0.225993 -0.241967 -0.537870 0.230662 0.215209 0.212576 0.240259 0.214136 0.195664 0.187145 0.197868 0.220563 0.228412 0.214639 0.223818 0.211030 0.237946 0.294895 0.218204 0.205253 0.208375 0.218929 0.248612 0.344895 0.235837 0.264928 0.225897 0.225583 0.228985 0.218711 0.243869 0.217435 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.134648 -0.269110 -0.075622 0.247048 -0.071785 -0.031959 0.005102 -0.092710 0.490306 0.020369 0.065675 0.007624 -0.316315 -0.158864 -0.067230 0.292306 -0.015994 0.440428 -0.136332 -0.211144 -0.123337 0.007438 -0.000410 -0.012982 0.142146 0.00000 -2.31781216e-01 3.09633097e-02 5.13785159e-01 3.41072929e+02 1.26506077e-01 2.28854325e+02 1.52829577e+01 -3.99993691e+00 1.95409898e+02 -12.7251 -6.8569 -4.2660 0.0003 0.0004 0.0008 10.7491 21.1860 29.4837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.0198 20.5719 29.4266 40.9475 53.9657 63.0562 69.7530 86.5126 95.6925 101.4003 105.5272 145.6578 158.0563 192.6686 207.7290 219.3903 223.7839 239.2595 253.0364 262.1701 279.7981 296.2977 304.4987 327.0806 332.9695 352.8438 362.9446 376.8950 404.9324 435.7092 443.4564 466.3636 486.1339 515.8600 533.9150 546.6174 583.1731 592.7718 614.9943 652.9943 657.7625 681.3565 706.6588 713.6207 744.5331 764.2423 796.0974 803.3787 822.3183 832.8469 849.7439 856.2711 861.2021 865.6931 881.1550 893.8693 906.3417 915.0842 920.7080 959.9876 975.9036 978.2055 982.0814 986.2780 988.2224 993.6830 996.4096 1004.6089 1009.9052 1025.8431 1042.1557 1047.0570 1065.2268 1077.7037 1081.1594 1111.5875 1116.7674 1120.5348 1128.7832 1145.3783 1155.5804 1162.8807 1165.0639 1171.7617 1182.6604 1185.2522 1197.6375 1199.7006 1214.7398 1231.0224 1233.2585 1268.5789 1275.0808 1282.1024 1284.7578 1291.1211 1301.0921 1309.3488 1317.0930 1328.2778 1335.1602 1343.0758 1358.4316 1361.9573 1380.1876 1383.9878 1387.5848 1388.6468 1419.7188 1430.2947 1439.8251 1443.6423 1459.2581 1464.2745 1469.2247 1470.0839 1475.6771 1477.4857 1479.5349 1486.7812 1487.2777 1500.8958 1520.4996 1590.0875 1599.3649 1602.3819 1610.3843 2871.9167 2912.4691 2953.0755 2953.1576 2962.5300 2963.0087 2969.0742 2975.3740 2979.9187 3005.2458 3006.5184 3025.4556 3030.6345 3034.2494 3038.3577 3066.1957 3070.3227 3077.5675 3113.9532 3119.8053 3123.1053 3124.5951 3136.7985 3142.3600 3146.8605 3147.7465 3163.3520 3167.8113 3550.0887 4.7912 3.8411 4.0669 4.4649 3.6971 4.7837 3.6620 3.9760 2.9306 2.3986 3.1307 2.9114 3.0553 1.7245 4.6200 2.6388 1.8147 1.8564 3.9904 2.0623 2.6781 2.9385 2.7423 2.7607 2.2722 2.3335 2.1422 1.8599 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