Gaussian 09 GINC-KIMIK2032 CBGUSER 000213140 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:16,23,11,22,24,19,21,20,18,7,8,5,6,14,9,17,12,10,4,15,13,3,2,1/E:(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,20.3,21.3/rA:50ONNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s3;s9;s1s10;s10;s1s12;s11;s14;s13;s12;s17s18;s15;s19;s17;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s16;s16;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21042.inp" -scrdir="/scratch/" chk=000213140.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213140 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 16 14 14 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 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 13 15 4 5 6 7 8 11 9 10 25 7 26 27 8 28 29 30 31 32 33 12 34 35 13 14 16 36 37 15 19 18 17 38 21 39 40 41 20 23 20 42 22 43 44 24 45 24 46 47 48 49 50 1.3846 1.3889 1.5081 1.5016 1.5016 1.4995 1.501 1.5024 1.5501 1.5117 1.126 1.5415 1.1122 1.1112 1.5419 1.1118 1.1108 1.1106 1.1125 1.1126 1.1103 1.4955 1.1085 1.1122 1.3979 1.4091 1.5294 1.1131 1.1116 1.403 1.4068 1.416 1.3953 1.0901 1.4112 1.099 1.0952 1.0946 1.4113 1.4943 1.3851 1.0895 1.3943 1.0895 1.0892 1.3903 1.0882 1.4017 1.087 1.0994 1.0974 1.0995 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 7 7 8 2 2 2 9 9 10 2 2 2 7 7 26 2 2 2 8 8 28 3 3 3 5 5 30 3 3 3 6 6 32 4 4 4 12 12 34 4 4 13 3 3 3 16 16 36 9 9 15 1 1 10 10 10 17 1 1 12 11 11 11 39 39 40 14 14 20 13 13 20 12 12 22 17 17 18 15 15 24 19 19 24 17 17 17 47 47 48 21 21 22 1 2 2 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 15 5 6 6 8 11 11 9 10 25 10 25 25 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 12 34 35 34 35 35 13 14 14 16 36 37 36 37 37 15 19 19 10 18 18 17 38 38 12 21 21 39 40 41 40 41 41 20 23 23 20 42 42 22 43 43 18 44 44 24 45 45 24 46 46 47 48 49 48 49 49 22 50 50 127.1119 111.4869 110.9197 109.0943 109.0131 111.4004 110.291 111.1377 110.4119 110.818 108.2727 107.3128 108.782 109.5537 108.5311 112.7198 108.6271 109.7588 107.5461 109.4092 112.7196 108.6173 109.612 108.6008 107.7858 109.7098 108.3425 112.756 109.0389 109.4925 107.4104 109.3974 112.8997 108.4139 109.3782 109.0901 107.5822 112.7872 109.3926 108.9856 110.677 109.6437 105.0541 123.619 118.5743 117.7931 110.1612 107.794 112.9678 108.9822 110.098 106.685 123.0406 119.6197 117.3211 129.5154 109.0247 121.408 121.6757 118.8108 119.5132 128.7618 109.1004 121.9891 110.7858 112.0938 110.9877 107.0994 107.851 107.8291 119.3439 121.0467 119.6094 119.5186 118.8158 121.6653 121.4531 119.2132 119.3335 120.2598 119.7999 119.94 119.0932 119.1557 121.751 120.0629 120.0424 119.8941 111.2567 112.7952 111.2062 106.9919 107.2894 107.006 120.0686 119.8841 120.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 2 2 2 10 10 10 25 25 25 2 2 9 9 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 4 4 34 34 35 35 4 4 14 14 4 4 13 13 3 3 3 36 36 36 37 37 37 9 9 19 19 9 9 15 15 1 1 10 10 10 10 38 38 1 1 12 12 14 14 23 23 14 14 14 20 20 20 13 13 42 42 12 12 43 43 15 15 45 45 19 19 46 46 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 13 13 15 15 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 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 17 17 17 17 21 21 21 21 20 20 20 20 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 10 18 12 21 9 10 25 9 10 25 7 26 27 7 26 27 8 28 29 8 28 29 5 30 31 5 30 31 6 32 33 6 32 33 16 36 37 16 36 37 12 34 35 12 34 35 12 34 35 13 14 13 14 13 14 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 15 19 15 19 15 19 1 18 1 18 17 38 17 38 39 40 41 39 40 41 39 40 41 1 21 1 21 22 43 22 43 20 42 20 42 20 23 20 23 24 45 24 45 18 44 18 44 47 48 49 47 48 49 17 44 17 44 24 46 24 46 22 50 22 50 21 50 21 50 -17.3953 165.2438 -13.9147 170.5126 -172.8817 -52.7125 67.8866 65.3261 -174.5048 -53.9057 177.2948 58.8348 -60.1816 -59.8623 -178.3222 62.6614 -176.5307 61.2381 -58.1349 60.2877 -61.9435 178.6835 -60.1007 -179.0367 62.2187 177.961 59.025 -59.7196 60.4231 -61.6228 179.2832 -176.9696 60.9845 -58.1096 -72.2183 168.9816 51.3672 166.5861 47.786 -69.8284 39.6699 -83.9657 161.6848 -81.759 154.6054 40.2559 160.9777 37.3422 -77.0074 -70.5231 110.8521 51.3525 -127.2723 167.6676 -10.9572 60.0811 178.5872 -64.1596 178.4815 -63.0124 54.2408 -64.1883 54.3178 171.571 -60.8253 63.3105 -179.2651 63.2483 -172.616 -55.1916 -179.2313 -55.0956 62.3288 48.1882 -130.2009 171.1101 -7.279 -73.4551 108.1558 4.0499 -178.8736 -177.3153 -0.2388 178.9955 -1.2165 0.2901 -179.922 -47.5545 72.0169 -167.3427 70.5161 -169.9124 -49.2721 -172.7932 -53.2218 67.4185 7.562 -177.3718 -174.0143 1.052 178.284 -1.8379 -0.1961 179.682 177.5973 -2.2235 -0.0175 -179.8383 -0.0844 179.9279 -179.8709 0.1414 174.9299 -5.0364 -1.0005 179.0333 -0.1824 179.9771 179.8055 -0.035 -120.9395 -0.6994 119.523 59.0729 179.313 -60.4647 0.2318 -179.928 -179.9527 -0.1124 -0.6999 179.5995 179.4222 -0.2784 0.069 -179.9447 -179.9657 0.0206 0.7615 -179.2248 -179.5375 0.4762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 17046 LenP2D= 53181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.97D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00252 0.00461 0.00503 0.00689 0.00725 0.00735 0.00781 0.01006 0.01285 0.01382 0.01485 0.01551 0.01570 0.01797 0.01988 0.02004 0.02030 0.02047 0.02060 0.02073 0.02080 0.02083 0.02099 0.02119 0.02144 0.02150 0.02158 0.02247 0.02532 0.03988 0.04110 0.04181 0.04410 0.04677 0.05174 0.05283 0.05330 0.05376 0.05461 0.05582 0.05643 0.06036 0.06148 0.06360 0.07049 0.07171 0.07216 0.07643 0.08698 0.08858 0.08950 0.08966 0.09046 0.09355 0.09519 0.09697 0.10135 0.12640 0.12911 0.14241 0.15055 0.15583 0.15784 0.15985 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16012 0.16099 0.16366 0.16463 0.17626 0.19770 0.20293 0.21979 0.22478 0.22749 0.22914 0.23105 0.23767 0.24393 0.24553 0.24699 0.24873 0.25109 0.27115 0.27445 0.28169 0.28471 0.29566 0.29925 0.30494 0.31094 0.31210 0.32065 0.32219 0.32295 0.32322 0.32336 0.32366 0.32376 0.32389 0.32444 0.32456 0.32495 0.32563 0.32701 0.32792 0.33100 0.33641 0.33705 0.33748 0.33818 0.33953 0.34255 0.34341 0.34393 0.34806 0.34868 0.34904 0.34944 0.34970 0.35148 0.35560 0.39526 0.40546 0.41055 0.41708 0.42345 0.43617 0.43895 0.44728 0.45571 0.45819 0.46455 0.47013 0.47702 0.49208 RFO step: Lambda=-3.65909541D-08. 1 2 0.00074280 0.00000052 0.00000707 0.00000706 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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2.80740 2.94640 2.87647 2.12138 2.90316 2.08470 2.11712 2.90447 2.11727 2.08417 2.08679 2.11753 2.11655 2.09122 2.87135 2.08851 2.09222 2.67979 2.68091 2.90982 2.09287 2.12075 2.68352 2.68455 2.67624 2.67129 2.07487 2.67657 2.08687 2.08764 2.08917 2.68380 2.87037 2.65617 2.06801 2.66427 2.07457 2.07250 2.65877 2.06777 2.67301 2.06927 2.09078 2.08550 2.09116 2.06996 2.26167 1.96340 1.96948 1.91391 1.90778 1.97801 1.94796 1.95148 1.94739 1.92233 1.91401 1.85963 1.86499 1.93522 1.90149 1.93848 1.90656 1.89581 1.88540 1.92942 1.94074 1.90793 1.90246 1.88805 1.89415 1.93200 1.90687 1.94223 1.89583 1.89925 1.88653 1.93656 1.94817 1.89741 1.89006 1.90508 1.88552 1.99502 1.91768 1.86567 1.89070 1.93869 1.85084 2.14231 2.08770 2.05268 1.97754 1.86763 1.94364 1.89892 1.91012 1.86141 2.16935 2.07179 2.04196 2.21755 1.96407 2.09984 2.15106 2.05346 2.07857 2.22356 1.94736 2.11189 1.92254 1.95934 1.92183 1.88969 1.89479 1.87383 2.05041 2.12060 2.11216 2.10488 2.05940 2.11887 2.14109 2.05734 2.08474 2.10695 2.09107 2.08514 2.10547 2.05789 2.11981 2.07844 2.09927 2.10547 1.94477 1.94595 1.94415 1.87908 1.86786 1.87832 2.08747 2.09087 2.10485 -0.49677 2.70825 0.01969 -3.09216 -3.11359 -0.96276 1.10547 0.99283 -3.13953 -1.07130 3.07786 0.97906 -1.09564 -0.99835 -3.09715 1.11134 -3.08326 1.08423 -1.00678 0.99640 -1.11929 3.07288 -1.00952 -3.09651 1.10487 3.08892 1.00193 -1.07987 1.01375 -1.09613 3.10894 -3.06737 1.10594 -0.97219 -1.16730 3.02299 0.99504 2.95291 0.86001 -1.16793 0.77560 -1.35402 2.92828 -1.39401 2.75956 0.75868 2.87674 0.74713 -1.25376 -1.21336 1.96275 0.95862 -2.14846 2.96764 -0.13944 1.01616 3.10977 -1.12347 3.11194 -1.07763 0.97231 -1.11858 0.97504 3.02499 -1.01914 1.12470 -3.10975 1.11909 -3.02025 -0.97152 -3.10763 -0.96379 1.08495 0.75421 -2.37191 2.89852 -0.22760 -1.35857 1.79850 0.06503 3.13875 -3.11042 -0.03670 3.13314 -0.02294 0.02430 -3.13177 -0.92943 1.17783 -3.01868 1.14553 -3.03040 -0.94373 -3.10997 -1.00271 1.08396 0.05033 -3.12354 -3.10649 0.00282 3.13309 -0.01125 0.00584 -3.13849 3.10879 -0.04195 0.02583 -3.12491 -0.00011 3.13762 -3.12702 0.01071 3.10844 -0.02899 -0.00558 3.14018 -0.01206 3.13600 3.13338 -0.00175 -2.12681 -0.02678 2.07184 1.01079 3.11081 -1.07375 -0.00059 3.13456 -3.13271 0.00243 -0.01163 3.13518 3.13275 -0.00363 -0.00027 -3.13951 3.13700 -0.00224 0.00860 -3.13536 -3.13823 0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.004442 0.000743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.517441e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 13 15 4 5 6 7 8 11 9 10 25 7 26 27 8 28 29 30 31 32 33 12 34 35 13 14 16 36 37 15 19 18 17 38 21 39 40 41 20 23 20 42 22 43 44 24 45 24 46 47 48 49 50 1.4108 1.4123 1.4941 1.4872 1.4853 1.4835 1.4836 1.4856 1.5592 1.5222 1.1226 1.5363 1.1032 1.1203 1.537 1.1204 1.1029 1.1043 1.1205 1.12 1.1066 1.5195 1.1052 1.1072 1.4181 1.4187 1.5398 1.1075 1.1223 1.4201 1.4206 1.4162 1.4136 1.098 1.4164 1.1043 1.1047 1.1055 1.4202 1.5189 1.4056 1.0943 1.4098 1.0978 1.0967 1.4069 1.0942 1.4145 1.095 1.1064 1.1036 1.1066 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 5 7 7 8 2 2 2 9 9 10 2 2 2 7 7 26 2 2 2 8 8 28 3 3 3 5 5 30 3 3 3 6 6 32 4 4 4 12 12 34 4 4 13 3 3 3 16 16 36 9 9 15 1 1 10 10 10 17 1 1 12 11 11 11 39 39 40 14 14 20 13 13 20 12 12 22 17 17 18 15 15 24 19 19 24 17 17 17 47 47 48 21 21 22 1 2 2 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 15 5 6 6 8 11 11 9 10 25 10 25 25 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 12 34 35 34 35 35 13 14 14 16 36 37 36 37 37 15 19 19 10 18 18 17 38 38 12 21 21 39 40 41 40 41 41 20 23 23 20 42 42 22 43 43 18 44 44 24 45 45 24 46 46 47 48 49 48 49 49 22 50 50 129.5836 112.5046 112.8442 109.6556 109.3111 113.3368 111.6258 111.8086 111.5761 110.1396 109.6706 106.5471 106.8581 110.8743 108.9474 111.0719 109.2367 108.6227 108.0269 110.5412 111.1995 109.3149 109.0015 108.1817 108.5284 110.6995 109.2583 111.2814 108.6245 108.8138 108.0879 110.9556 111.6272 108.716 108.2893 109.1491 108.0329 114.3138 109.8723 106.8965 108.3289 111.0756 106.0405 122.742 119.6169 117.6127 113.3045 107.01 111.3694 108.7967 109.4405 106.646 124.2981 118.6998 116.9965 127.053 112.5378 120.3113 123.244 117.6566 119.0943 127.4043 111.5747 120.9994 110.1558 112.2556 110.1166 108.2651 108.5692 107.3633 117.4811 121.5032 121.0153 120.6 117.9935 121.4043 122.6757 117.8761 119.4481 120.7202 119.8064 119.4723 120.6364 117.9048 121.4583 119.0858 120.2811 120.6324 111.4279 111.4962 111.3933 107.6604 107.0193 107.6197 119.6028 119.8007 120.5963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 2 2 2 10 10 10 25 25 25 2 2 9 9 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 4 4 34 34 35 35 4 4 14 14 4 4 13 13 3 3 3 36 36 36 37 37 37 9 9 19 19 9 9 15 15 1 1 10 10 10 10 38 38 1 1 12 12 14 14 23 23 14 14 14 20 20 20 13 13 42 42 12 12 43 43 15 15 45 45 19 19 46 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 13 13 15 15 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 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 17 17 17 17 21 21 21 21 20 20 20 20 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 10 18 12 21 9 10 25 9 10 25 7 26 27 7 26 27 8 28 29 8 28 29 5 30 31 5 30 31 6 32 33 6 32 33 16 36 37 16 36 37 12 34 35 12 34 35 12 34 35 13 14 13 14 13 14 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 15 19 15 19 15 19 1 18 1 18 17 38 17 38 39 40 41 39 40 41 39 40 41 1 21 1 21 22 43 22 43 20 42 20 42 20 23 20 23 24 45 24 45 18 44 18 44 47 48 49 47 48 49 17 44 17 44 24 46 24 46 22 50 22 50 21 50 21 -28.4988 155.1256 1.1687 -177.1381 -178.3894 -55.1517 63.3501 56.8872 -179.8752 -61.3734 176.327 56.0797 -62.7961 -57.2165 -177.4639 63.6603 -176.6252 62.1583 -57.6507 57.1111 -64.1053 176.0857 -57.8298 -177.4109 63.3119 176.9663 57.3852 -61.8919 58.0765 -62.8095 178.1176 -175.7341 63.3799 -55.693 -66.9249 173.1635 56.9717 169.1248 49.2133 -66.9786 44.4615 -77.5597 167.8038 -79.8486 158.1303 43.4938 164.8432 42.822 -71.8145 -69.5054 112.4778 54.9398 -123.077 170.0497 -7.9671 58.2191 178.1804 -64.3714 178.294 -61.7446 55.7036 -64.0952 55.8662 173.3144 -58.4013 64.4353 -178.1842 64.1094 -173.054 -55.6735 -178.0608 -55.2242 62.1563 43.1696 -135.9378 166.0316 -13.0758 -77.8889 103.0038 3.7207 179.8426 -178.225 -2.103 179.5166 -1.3175 1.3991 -179.4351 -53.3172 67.4094 -173.0335 65.5699 -173.7035 -54.1464 -178.261 -57.5345 62.0226 2.8927 -178.9443 -177.986 0.177 179.5001 -0.6528 0.3277 -179.8252 178.1258 -2.3987 1.4761 -179.0484 -0.0147 179.7592 -179.1692 0.6047 178.0992 -1.66 -0.3317 179.9092 -0.6869 179.6848 179.538 -0.0904 -121.7601 -1.4401 118.8043 58.0059 178.3259 -61.4297 -0.0317 179.5978 -179.4891 0.1404 -0.6712 179.6317 179.484 -0.2132 -0.0159 -179.8798 179.7347 -0.1293 0.5015 -179.6357 -179.8025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.158775 4.623738 4.021730 5.905457 5.446676 1.107163 2.588799 7.667165 2.178205 3.090483 3.456545 3.053124 8.732002 4.497900 4.209258 3.155711 4.793516 4.347733 4.423694 5.699320 4.905752 2.532123 4.709537 4.900055 4.300673 3.646176 6.760538 6.038128 5.555770 6.066230 1.767345 0.000000 7.535749 4.838849 2.096699 6.245375 4.580311 4.007691 3.404144 2.582188 6.930353 7.248959 1.107498 6.891838 7.776356 8.027185 7.156714 2.167160 9.144155 8.906070 7.016419 9.525292 7.522596 7.402555 10.129923 7.643360 6.445980 5.497198 4.769502 4.198275 4.639303 3.733103 3.736547 2.975220 2.299051 6.764586 7.999946 0.000000 6.663946 4.571284 2.163657 6.064747 4.189164 4.224732 2.748986 2.797630 6.827867 6.772731 1.122252 6.555812 7.018765 7.622457 6.461954 2.186508 8.563555 8.005122 6.844155 8.714880 6.669531 7.058149 9.636366 6.966126 6.515121 4.847140 4.725167 4.764231 4.880805 3.058277 2.580075 2.644691 3.120533 6.938030 7.872013 1.788316 0.000000 4.676773 3.683333 5.864549 2.703585 3.547354 4.730552 5.050565 5.936995 3.868193 2.159685 7.284594 5.065490 3.413786 1.097973 5.318728 7.727670 2.170974 3.888861 6.333910 3.420557 6.699044 7.537391 2.761666 7.690572 2.246728 3.200579 3.246827 4.565309 5.237779 5.331399 5.567503 6.412685 6.748757 4.405521 3.729864 7.912619 7.732418 0.000000 8.304175 5.443850 2.745314 6.701824 4.519986 5.039691 3.412741 4.071781 7.817100 7.431584 2.182302 8.132717 8.147695 7.791108 8.313709 1.104316 8.749557 9.054178 8.616589 9.327268 8.937962 9.233208 9.416450 9.379535 6.651667 5.245305 4.312923 4.888710 6.001819 2.976254 4.136835 4.728430 4.168274 7.768211 8.750357 2.541751 3.106386 7.509429 0.000000 7.631584 5.326229 2.883934 6.659904 4.254922 5.314818 2.880674 4.287079 7.842854 7.099274 2.209089 7.953670 7.551247 7.510797 7.824683 1.104742 8.276490 8.292373 8.566713 8.627022 8.317457 9.035249 9.019184 8.909460 6.847949 4.693217 4.398665 5.486055 6.283214 2.204259 3.229339 4.591247 4.725712 8.030654 8.755300 3.104062 2.537863 7.458018 1.790165 0.000000 8.803896 6.322023 3.469867 7.731026 5.520517 5.915541 4.106059 4.619291 8.725595 8.410714 2.182719 8.747595 8.885227 8.944415 8.755389 1.105540 9.835631 9.762636 9.105907 10.202223 9.115132 9.467371 10.627523 9.464953 7.892344 6.160203 5.621688 6.036522 6.751405 3.747998 4.402644 4.917280 4.660657 8.735580 9.726602 2.467021 2.535215 8.831703 1.794242 1.780910 0.000000 2.493936 5.223548 7.553957 4.737511 5.469447 6.619989 6.355221 7.362519 5.088129 3.434698 8.622638 4.872567 2.158286 3.884997 3.833250 9.338183 3.455558 1.094349 6.141352 2.185458 4.443420 6.555102 4.742097 5.816932 5.556789 4.631113 6.213528 7.296070 6.756856 6.812222 5.910700 7.023763 8.402949 6.192800 4.904084 9.436272 8.388369 4.982783 9.712723 8.812879 10.260410 0.000000 4.684481 4.231158 6.101965 4.018111 5.711003 3.814120 6.358320 4.733180 2.688172 5.099296 7.155021 2.163735 5.290381 6.311298 3.412828 8.562281 7.464882 6.607591 1.097815 7.571577 3.892715 2.171343 8.777577 3.429299 4.536379 6.238822 6.165975 4.355171 2.756842 7.435035 6.315338 4.567855 4.897944 2.267958 3.272127 7.109291 7.209441 6.517197 8.729735 8.900766 9.329009 7.002213 0.000000 4.517841 6.189693 8.431545 5.465828 6.033061 7.646837 7.129918 8.532019 6.180234 3.944246 9.592937 6.530764 3.439957 3.423057 5.845071 10.008229 2.183638 2.166857 7.918043 1.096721 6.750736 8.620237 2.770230 8.098508 5.865653 5.044254 6.409688 8.019121 7.995149 7.299935 6.998637 8.479972 9.576750 7.197513 5.794722 10.472901 9.578186 4.336449 10.174949 9.377397 11.007578 2.515480 8.582611 0.000000 2.472413 4.941009 6.720630 5.129488 5.811448 5.681334 6.091730 5.964533 4.754580 4.948401 7.458094 3.441782 3.869308 6.238605 2.157368 8.648508 6.667874 4.478019 3.888633 5.880287 1.094219 3.441600 8.174481 2.187148 6.246646 5.610206 6.845395 6.728442 5.366359 6.954795 5.294636 5.133138 6.764550 5.561839 5.140355 7.975638 6.907040 7.106676 9.276414 8.455833 9.338223 4.081801 4.986367 6.528966 0.000000 5.322467 5.739272 7.150911 5.881455 7.128971 5.399321 7.397188 5.752916 4.707842 6.695176 7.853104 3.468836 6.410342 8.059885 3.922422 9.364598 9.036159 7.576913 2.177986 8.797506 3.435793 1.095010 10.479658 2.185943 6.656502 7.563927 7.843102 6.218737 4.420022 8.495148 7.004518 5.126617 5.879840 4.634210 5.266690 7.775939 7.567372 8.487540 9.785638 9.687373 9.948071 7.631075 2.501748 9.701790 4.357739 0.000000 6.243080 6.482813 8.276801 5.794118 5.884380 7.801428 7.043891 8.702334 6.916028 4.539672 9.460319 7.740557 4.889963 3.302301 7.426234 9.541001 2.181550 4.208138 9.146290 2.874445 8.580203 10.115536 1.106407 9.856757 5.699216 4.987875 5.780243 7.811907 8.404707 6.913427 7.310751 8.986237 9.667493 7.701684 6.611266 10.334039 9.729270 3.544907 9.434459 8.899205 10.581074 4.982694 9.581748 2.812382 8.560457 11.171612 0.000000 6.289088 5.938798 7.853966 5.041688 5.496986 7.073539 6.846557 8.160988 6.111720 4.086078 9.165890 7.213068 4.881887 2.668103 7.231622 9.331243 2.180270 4.635900 8.546019 3.476226 8.539738 9.684953 1.103604 9.677624 4.647231 4.856010 5.148914 6.881989 7.631633 6.831347 7.316125 8.609068 9.012382 6.716041 5.748602 9.906020 9.595538 2.407507 9.070417 8.867250 10.417338 5.614614 8.791597 3.839824 8.745509 10.678791 1.784080 0.000000 6.247924 6.804838 9.031720 5.771218 6.567338 8.068035 7.920645 9.197563 6.572087 4.528647 10.346267 7.485461 4.881931 3.285268 7.314651 10.624861 2.181257 4.218793 8.843913 2.896414 8.521761 9.872555 1.106591 9.724462 5.619200 5.785029 6.459846 8.051368 8.477787 7.996890 8.184256 9.475351 10.111986 7.328348 6.002156 11.123843 10.631994 3.521846 10.490518 10.103471 11.701817 4.998497 9.200074 2.853698 8.604319 10.893863 1.779155 1.783765 0.000000 4.509389 6.019500 7.420836 6.307815 7.169263 6.173147 7.278385 6.300043 5.477993 6.642839 7.986209 3.960078 5.878612 8.037667 3.442535 9.397021 8.722038 6.747776 3.433958 8.123214 2.170512 2.185862 10.237606 1.095376 7.329223 7.310661 8.123977 7.210224 5.500140 8.282567 6.556070 5.381937 6.745772 5.881362 5.982449 8.181425 7.412677 8.730378 10.031039 9.476287 9.943366 6.473633 4.343020 8.862081 2.522424 2.529989 10.750534 10.667520 10.653711 0.000000 0.2559521 0.1985031 0.1312270 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16956 LenP2D= 52739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.12D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.769169166044 -998.892984157884 -0.123814991839 -999.110687581069 -0.217703423185 -998.686156274151 0.424531306918 -999.120906025091 -0.434749750940 -999.169595381935 -0.048689356844 -999.169995576761 -0.000400194826 -999.170009308905 -0.000013732144 -999.170014404682 -0.000005095777 -999.169954053599 0.000060351083 -999.169954461128 -0.000000407530 -999.169954412440 0.000000048688 -999.169954729490 -0.000000317050 -999.169954743611 -0.000000014121 -999.169954743953 -0.000000000342 -999.169954744101 -0.000000000148 -999.169954744066 0.000000000035 -999.169954744 17 9.946748844681e+02 -6.527095763583e+03 2.431513627698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55358278e-01 2.43876432e-01 3.31668723e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003874487 -0.001994305 0.002829544 -0.005161053 0.007014843 0.012925762 0.003905914 -0.013381654 -0.010896179 -0.001751728 -0.001178112 -0.003705802 0.005040778 -0.004498197 -0.012155537 0.006318718 -0.008746529 -0.009449193 -0.005574006 0.006532650 0.009506441 -0.003280693 0.006961180 0.007896898 0.004138861 0.002276461 0.014994216 -0.009594658 -0.000021578 0.010389372 -0.000852003 0.003990353 0.012517628 -0.001170657 -0.000084951 0.003531363 0.012650575 0.010508930 -0.013921849 0.002273807 -0.002068285 -0.000882395 0.003648004 -0.011226407 -0.016469678 -0.002793095 0.001559011 -0.000047595 0.000923446 0.007752036 0.000932471 -0.002323091 -0.001303391 0.001382437 -0.001152574 -0.000698662 0.002223225 0.002000710 0.006061945 -0.000662869 -0.000779854 -0.000553565 0.003685544 -0.000899955 -0.011559531 0.001411781 -0.000313543 0.010836191 0.003240123 -0.000134834 -0.009446632 -0.007431937 0.000618146 0.000178476 -0.004768967 -0.002805661 -0.003187288 0.003343766 -0.001697331 -0.000126708 0.003810746 -0.001133927 0.004201614 0.001097618 -0.002089590 0.002771242 -0.002041393 0.002436425 -0.001970247 0.001945853 0.001439131 -0.003975779 -0.000892587 0.001751378 0.000416665 -0.002930948 0.000367737 0.001864984 -0.001086923 0.000698712 -0.002405319 -0.003223901 -0.004211728 0.002641239 0.000497689 0.002819886 0.002803507 -0.000637096 0.003407871 -0.001624546 -0.003049600 -0.002574307 0.000486733 0.003364618 0.000285959 -0.000248047 0.004272065 0.001504088 0.003535819 -0.005288373 -0.005870976 -0.002631048 -0.003768679 0.000797823 -0.002405650 -0.001822476 -0.001119427 0.000227246 0.005085678 0.002524084 0.003875872 -0.002099406 0.001218368 0.002318600 -0.002474509 -0.000680682 -0.005588198 0.001504488 -0.000684071 0.003647257 -0.003383015 -0.002777189 -0.000635752 0.003435039 0.004237594 0.002581293 0.000535953 0.000293104 -0.003483768 -0.003269414 0.016469678 0.005119767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.180312486974 -999.180337899671 -0.000025412697 -999.180337498083 0.000000401588 -999.180338046432 -0.000000548349 -999.180338063837 -0.000000017405 -999.180338068837 -0.000000004999 -999.180338069224 -0.000000000387 -999.180338069280 -0.000000000056 -999.180338069236 0.000000000044 -999.180338069 9 9.940224533906e+02 -6.484040413376e+03 2.410325426049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S|2S|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 1.13221 0.85948 0.93472 0.90007 1.29106 0.96555 1.20800 0.46344 0.15762 0.39926 1.15944 0.83080 0.83050 0.79349 0.92266 0.97324 1.10382 0.10639 0.10819 0.27196 1.15944 0.83085 0.83449 0.75262 0.92987 0.96691 1.10537 0.08646 0.12490 0.27863 1.17436 0.81392 0.72503 0.64598 0.82702 0.88385 0.88145 0.02466 0.06351 0.12986 1.17431 0.81412 0.73070 0.64084 0.87665 0.84902 0.91337 0.07778 0.12171 0.15813 1.17430 0.81410 0.72968 0.64409 0.88013 0.88330 0.87689 0.07351 0.13062 0.15987 1.17431 0.81413 0.72943 0.64414 0.87633 0.88290 0.87773 0.08972 0.13629 0.15541 1.17433 0.81414 0.73092 0.63546 0.87357 0.84621 0.91236 0.11291 0.12780 0.16691 1.17425 0.81407 0.71943 0.70294 0.90551 0.88295 0.89249 0.24067 0.13088 0.18366 1.17433 0.81384 0.74944 0.38050 0.82786 0.91365 0.86471 0.09129 -0.11918 -0.09726 1.17436 0.81424 0.73447 0.60333 0.82773 0.89131 0.90183 0.05665 0.12070 0.16090 1.17435 0.81396 0.75267 0.35457 0.79821 0.91417 0.88440 0.19852 -0.11495 -0.20054 1.17441 0.81378 0.76852 0.34645 0.87787 0.76513 0.89599 0.11113 0.03851 0.04945 1.17438 0.81392 0.74860 0.58547 0.83094 0.90672 0.87991 0.24786 0.19662 0.26989 1.17444 0.81381 0.77196 0.35034 0.83242 0.76298 0.93398 0.17525 -0.00993 -0.00532 1.17425 0.81434 0.72537 0.68606 0.89037 0.89196 0.92518 0.18766 0.17637 0.23511 1.17439 0.81403 0.75445 0.38896 0.82058 0.89431 0.86523 0.04336 -0.09669 -0.10682 1.17435 0.81403 0.74944 0.56170 0.82562 0.91290 0.88908 0.21807 0.02931 0.20223 1.17440 0.81404 0.75239 0.55474 0.77588 0.91027 0.92564 0.26267 0.05292 0.20175 1.17439 0.81405 0.74984 0.57157 0.82508 0.91661 0.87222 0.20376 0.12485 0.10883 1.17434 0.81406 0.74968 0.55663 0.78675 0.91402 0.92791 0.25249 0.02129 0.18632 1.17438 0.81416 0.75117 0.52882 0.77768 0.93305 0.90357 0.24220 0.14645 -0.00623 1.17419 0.81432 0.72303 0.73224 0.92808 0.87906 0.92376 0.24047 0.16310 0.24082 1.17441 0.81416 0.75422 0.53784 0.76473 0.92346 0.91829 0.23986 0.06378 0.04130 0.51405 0.27917 0.51500 0.25681 0.50981 0.31014 0.50993 0.30626 0.51835 0.25600 0.51701 0.28148 0.50869 0.30454 0.50860 0.29638 0.51576 0.28275 0.51618 0.25140 0.50986 0.24306 0.51668 0.28036 0.51112 0.31483 0.51657 0.24130 0.50861 0.26418 0.51289 0.27035 0.50976 0.27881 0.51207 0.23291 0.51684 0.25591 0.51569 0.25078 0.51229 0.23280 0.51614 0.25767 0.50820 0.26296 0.51171 0.26286 0.50799 0.26189 0.51602 0.25606 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.311416 -0.100486 -0.069513 -0.169653 -0.356624 -0.366495 -0.380398 -0.394607 -0.646857 0.400813 -0.285523 0.424645 0.158745 -0.654298 0.200065 -0.706667 0.448205 -0.376701 -0.424681 -0.361194 -0.383486 -0.265276 -0.819077 -0.232034 0.206785 0.228195 0.180043 0.183812 0.225647 0.201512 0.186767 0.195016 0.201485 0.232422 0.247085 0.202961 0.174047 0.242139 0.227206 0.216759 0.211434 0.255024 0.227256 0.233529 0.254904 0.226188 0.228836 0.225429 0.230116 0.227915 0.00000 -1.78721227e-01 2.76373472e-01 3.78719186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4543 0.7025 0.9626 1.2753 -145.2302 -129.0627 -137.1257 5.7873 0.4575 -0.7796 -8.0906 8.0768 0.0138 5.7873 0.4575 -0.7796 17.9552 -6.6061 -9.6281 34.9517 1.1858 -31.4943 25.5085 -14.1720 -2.8802 1.6324 -5867.6337 -4618.2514 -1077.7075 -178.5401 -1.9956 -260.0525 -55.3144 -71.9740 -61.6192 -1775.6178 -1143.0506 -962.0935 -49.3852 -66.4843 -120.7740 0 -999.1803381 3.315E-9 1.144E-5 -6.0151828,6.0049026,0.0102802,4.3027125,0.3401717,-0.579621 C01 [X(C21H26N2O1)] -0.1787212 0.2763735 0.3787192 @ 0.000006296 0.000006264 -0.000024634 0.000005788 0.000006826 0.000006004 0.000002562 0.000009081 0.000014383 -0.000009656 -0.000004806 -0.000024856 0.000004155 -0.000017152 0.000008739 -0.000000989 0.000003074 -0.000018380 -0.000001464 -0.000020674 -0.000003697 -0.000001673 -0.000003175 -0.000010016 0.000019779 0.000005254 -0.000019534 0.000016698 -0.000018450 0.000014114 0.000002069 -0.000004811 0.000017370 -0.000012653 0.000010105 -0.000007347 -0.000007410 -0.000000753 0.000028475 0.000000495 -0.000009904 0.000010440 -0.000022990 -0.000004660 0.000017413 0.000028332 0.000007014 0.000002023 0.000011797 -0.000001783 -0.000022915 -0.000006498 -0.000019521 -0.000016236 -0.000002586 0.000010038 -0.000005440 -0.000018210 0.000037952 0.000004266 0.000007469 0.000025049 -0.000024019 0.000004821 -0.000007273 -0.000035220 -0.000009900 0.000003775 0.000008154 -0.000003553 -0.000020467 0.000010673 0.000010675 0.000008175 0.000015069 -0.000001213 0.000006199 0.000001968 0.000004474 0.000002051 0.000012254 0.000009027 -0.000007270 0.000009215 -0.000003231 -0.000008730 -0.000002654 -0.000008655 0.000008148 0.000007087 -0.000009684 0.000007640 0.000002239 -0.000006744 -0.000000770 0.000003779 -0.000005576 -0.000008581 0.000000712 0.000014965 -0.000001521 -0.000004107 0.000006429 -0.000000449 -0.000008533 -0.000000099 -0.000005335 0.000011477 -0.000000181 0.000008952 0.000007724 0.000005602 0.000000925 -0.000002341 -0.000007346 0.000001041 0.000012820 -0.000009396 -0.000001147 0.000014253 -0.000005720 -0.000000813 0.000022425 -0.000006523 0.000010539 -0.000000721 0.000005905 -0.000007641 -0.000014030 -0.000007082 -0.000004054 -0.000006478 -0.000007469 -0.000003951 -0.000005398 -0.000001817 0.000003502 -0.000009382 0.000014251 -0.000003581 0.000006432 -0.000002434 0.000001301 -0.000003283 0.000000091 -0.000004426 0.000016290 -0.000000927 0.000008793 -0.000016577 296.2374999999998 AuxInfo=1/0/N:16,23,11,22,24,19,21,20,18,7,8,5,6,14,9,17,12,10,4,15,13,3,2,1/E:(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,20.3,21.3/rA:50ONNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s3;s9;s1s10;s10;s1s12;s11;s14;s13;s12;s17s18;s15;s19;s17;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s16;s16;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000213140 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:16,23,11,22,24,19,21,20,18,7,8,5,6,14,9,17,12,10,4,15,13,3,2,1/E:(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,20.3,21.3/rA:50ONNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s3;s9;s1s10;s10;s1s12;s11;s14;s13;s12;s17s18;s15;s19;s17;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s16;s16;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13161.inp" -scrdir="/scratch/" chk=000213140-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 000213140 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 16 14 14 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 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000414 0.000103 0.128880 0.024404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.916513e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2080.5121880372 292 680 292 87 87 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:16,23,11,22,24,19,21,20,18,7,8,5,6,14,9,17,12,10,4,15,13,3,2,1/E:(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,20.3,21.3/rA:50ONNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s3;s9;s1s10;s10;s1s12;s11;s14;s13;s12;s17s18;s15;s19;s17;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s16;s16;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.341286 0.000000 5.794153 2.921712 0.000000 3.096308 1.494110 4.331167 0.000000 4.111085 1.487155 2.484357 2.478901 0.000000 4.516922 1.485341 2.488852 2.482288 2.429793 0.000000 4.917601 2.489983 1.483467 3.835901 1.536299 2.874863 0.000000 5.256958 2.484091 1.483569 3.835171 2.866846 1.537000 2.420179 0.000000 3.137554 2.528698 5.264646 1.559179 3.865549 2.970991 5.015661 4.363572 0.000000 2.532271 2.494439 5.220189 1.522214 2.923952 3.830472 4.323207 4.976392 2.519128 0.000000 6.894156 4.322504 1.485587 5.774556 3.831359 3.818543 2.480660 2.456108 6.631072 6.599180 0.000000 2.539182 2.933720 5.418254 2.586658 4.347860 3.324941 5.172628 4.348307 1.519488 3.247653 6.599945 0.000000 1.410837 3.201638 5.829253 2.581288 3.689883 4.577974 4.811009 5.516258 3.079786 1.418069 7.068958 3.174181 0.000000 3.773250 3.528468 5.942911 2.542491 3.499818 4.796545 4.967359 5.947247 3.633946 1.418678 7.329801 4.593559 2.426615 0.000000 1.412254 3.251057 5.630481 3.120120 4.406530 4.019911 5.094038 4.761207 2.599466 3.212295 6.698111 1.420063 2.554237 4.598546 0.000000 7.905973 5.321722 2.527452 6.696961 4.451232 5.002432 3.088807 3.835410 7.759787 7.359716 1.539825 7.876482 7.897233 7.857069 7.910984 0.000000 4.253176 4.755280 7.048821 3.867302 4.564580 6.112410 5.903969 7.162094 4.826688 2.491908 8.354733 5.604586 2.851998 1.413577 5.344627 8.766493 0.000000 2.351137 4.493952 6.933318 3.873450 4.688975 5.925041 5.747998 6.787873 4.406843 2.458411 8.105732 4.487203 1.416225 2.790965 3.690769 8.783728 2.456044 0.000000 3.773843 3.892467 5.899780 3.768644 5.358632 3.775445 5.961241 4.593535 2.529865 4.636891 6.927619 1.420619 4.575582 5.957691 2.422034 8.336247 7.008593 5.855703 0.000000 3.668136 5.127171 7.470957 4.369111 5.054221 6.572115 6.229975 7.507488 5.121037 2.847622 8.688026 5.535942 2.451103 2.422406 4.947607 9.181452 1.420219 1.405566 6.940968 0.000000 2.339188 4.349746 6.272508 4.477787 5.433124 4.927380 5.813653 5.342168 3.890003 4.564350 7.108760 2.468739 3.714668 5.934792 1.416416 8.391729 6.563482 4.609579 2.794911 5.972618 0.000000 4.228134 4.861503 6.529601 4.961046 6.244347 4.740845 6.603168 5.207042 3.850270 5.669284 7.340656 2.483636 5.325737 7.049554 2.827491 8.808648 7.986846 6.488267 1.409849 7.717084 2.438545 0.000000 5.771116 5.985449 8.044604 5.096765 5.597940 7.260152 6.912043 8.309452 6.101593 3.881797 9.330211 7.026036 4.370883 2.559150 6.850152 9.554028 1.518920 3.851241 8.408557 2.558750 8.081234 9.446761 0.000000 3.661257 5.047356 6.696084 5.245476 6.270051 5.242418 6.529054 5.550024 4.382650 5.634414 7.420825 2.864762 4.970528 7.034995 2.452895 8.828219 7.788748 5.954155 2.434633 7.291640 1.406929 1.414520 9.296775 0.000000 4.168041 2.155808 4.556320 1.122570 2.775094 2.764110 4.203432 4.194119 2.165219 2.137384 6.041237 3.496346 3.455137 2.558829 4.204657 6.830516 3.970462 4.590637 4.525004 4.791624 5.566944 5.818763 4.938899 6.254221 0.000000 3.716353 2.119914 3.431694 2.688798 1.103177 3.385318 2.166564 3.856583 4.134615 2.505575 4.637833 4.571658 3.091680 2.920225 4.358855 5.108528 3.743091 3.848997 5.756370 4.124008 5.398007 6.593427 4.801189 6.431616 3.095735 0.000000 5.002842 2.159806 2.759396 2.781984 1.120309 2.731647 2.171299 3.298422 4.229190 3.329352 4.120700 5.011514 4.380565 3.544193 5.279498 4.519475 4.671899 5.320353 5.985744 5.441293 6.400700 7.005849 5.465912 7.182520 2.607131 1.799173 0.000000 5.357266 2.159889 2.770639 2.783381 2.736848 1.120400 3.311586 2.176933 3.379853 4.185487 4.114774 4.102377 5.186964 4.886130 4.942186 5.097110 6.261762 6.488531 4.536358 6.940404 5.952788 5.627481 7.236114 6.254042 2.592783 3.746837 2.560274 0.000000 4.461926 2.122816 3.425736 2.711344 3.387852 1.102908 3.857574 2.153293 2.565139 4.124976 4.603160 2.704585 4.730604 5.231079 3.653427 5.914816 6.548164 6.138412 2.836799 6.912665 4.470776 3.841834 7.771057 4.555308 3.100271 4.219475 3.749751 1.804730 0.000000 5.702911 3.432720 2.121497 4.631000 2.159462 3.864935 1.104286 3.380966 5.944012 4.925665 2.711002 6.195153 5.441097 5.316223 6.050521 2.716872 6.105839 6.192032 7.044124 6.490460 6.774708 7.691194 6.933314 7.560558 4.863342 2.494281 2.454210 4.109203 4.897890 0.000000 4.451658 2.770193 2.159387 4.129955 2.173978 3.305947 1.120545 2.721295 5.144679 4.448132 2.784348 4.988405 4.597992 5.268856 4.647363 3.542899 6.080738 5.477233 5.752953 6.148455 5.152724 6.187701 7.218319 5.906725 4.745006 2.465283 3.094494 4.017701 4.092139 1.800954 0.000000 4.832599 2.755975 2.163399 4.119432 3.293611 2.167324 2.722031 1.120031 4.466127 5.105878 2.770425 4.068453 5.356434 6.235929 4.250640 4.248565 7.356604 6.601350 4.225051 7.490774 4.577129 4.571088 8.620423 4.732623 4.727404 4.089798 4.002268 3.093057 2.437696 3.739232 2.542153 0.000000 6.215983 3.434556 2.116409 4.642071 3.861772 2.168606 3.378904 1.106621 4.980872 5.913707 2.658544 4.981627 6.512732 6.858849 5.566772 4.036796 8.129227 7.822240 4.956993 8.535659 6.066775 5.523470 9.236607 6.051836 4.862333 4.899926 4.100938 2.468883 2.490734 4.215393 3.733584 1.801792 0.000000 4.185313 2.929706 5.289031 2.196369 4.280010 2.821946 5.335597 4.258232 1.105204 3.448080 6.632629 2.141618 4.163145 4.408931 3.461199 7.801496 5.691187 5.491886 2.570071 6.130374 4.600061 3.975233 6.853186 4.809616 2.383416 4.771958 4.466350 3.003589 2.214979 6.282598 5.595335 4.512023 4.647305 0.000000 3.370637 3.442898 6.269965 2.158775 4.623738 4.021729 5.905457 5.446676 1.107163 2.588800 7.667166 2.178205 3.090483 3.456546 3.053125 8.732001 4.497900 4.209258 3.155711 4.793517 4.347733 4.423693 5.699320 4.905752 2.532123 4.709537 4.900055 4.300672 3.646176 6.760538 6.038128 5.555770 6.066230 1.767344 0.000000 7.535749 4.838849 2.096698 6.245375 4.580311 4.007692 3.404144 2.582188 6.930353 7.248959 1.107499 6.891838 7.776356 8.027185 7.156714 2.167160 9.144155 8.906071 7.016419 9.525292 7.522597 7.402555 10.129923 7.643360 6.445980 5.497198 4.769502 4.198275 4.639302 3.733103 3.736546 2.975220 2.299051 6.764586 7.999946 0.000000 6.663947 4.571284 2.163657 6.064747 4.189165 4.224732 2.748986 2.797631 6.827867 6.772731 1.122253 6.555812 7.018765 7.622458 6.461954 2.186508 8.563556 8.005123 6.844155 8.714880 6.669531 7.058149 9.636366 6.966127 6.515122 4.847140 4.725168 4.764231 4.880806 3.058278 2.580075 2.644691 3.120534 6.938031 7.872013 1.788316 0.000000 4.676773 3.683332 5.864549 2.703585 3.547354 4.730552 5.050565 5.936995 3.868193 2.159685 7.284594 5.065490 3.413786 1.097973 5.318728 7.727669 2.170974 3.888861 6.333910 3.420557 6.699044 7.537390 2.761665 7.690572 2.246728 3.200579 3.246827 4.565309 5.237780 5.331398 5.567503 6.412685 6.748757 4.405522 3.729864 7.912619 7.732418 0.000000 8.304175 5.443850 2.745314 6.701823 4.519987 5.039692 3.412741 4.071781 7.817100 7.431583 2.182302 8.132717 8.147695 7.791109 8.313710 1.104316 8.749557 9.054178 8.616589 9.327268 8.937962 9.233208 9.416449 9.379536 6.651667 5.245305 4.312923 4.888710 6.001819 2.976254 4.136835 4.728431 4.168274 7.768211 8.750357 2.541751 3.106386 7.509428 0.000000 7.631584 5.326229 2.883934 6.659904 4.254922 5.314818 2.880674 4.287078 7.842853 7.099273 2.209088 7.953670 7.551247 7.510797 7.824683 1.104742 8.276490 8.292373 8.566712 8.627022 8.317457 9.035249 9.019183 8.909461 6.847949 4.693216 4.398665 5.486055 6.283214 2.204259 3.229338 4.591248 4.725712 8.030654 8.755300 3.104062 2.537864 7.458017 1.790165 0.000000 8.803896 6.322022 3.469866 7.731026 5.520518 5.915542 4.106059 4.619291 8.725595 8.410714 2.182718 8.747595 8.885227 8.944415 8.755389 1.105541 9.835631 9.762637 9.105907 10.202224 9.115133 9.467372 10.627523 9.464953 7.892344 6.160203 5.621688 6.036522 6.751405 3.747998 4.402644 4.917280 4.660657 8.735580 9.726602 2.467021 2.535215 8.831703 1.794242 1.780911 0.000000 2.493936 5.223548 7.553957 4.737510 5.469447 6.619989 6.355221 7.362520 5.088128 3.434698 8.622639 4.872567 2.158286 3.884997 3.833250 9.338183 3.455558 1.094349 6.141352 2.185458 4.443420 6.555101 4.742097 5.816931 5.556789 4.631113 6.213528 7.296070 6.756857 6.812222 5.910701 7.023763 8.402950 6.192799 4.904084 9.436273 8.388370 4.982783 9.712724 8.812879 10.260411 0.000000 4.684481 4.231159 6.101965 4.018112 5.711004 3.814120 6.358321 4.733180 2.688173 5.099297 7.155022 2.163735 5.290381 6.311299 3.412828 8.562281 7.464883 6.607591 1.097815 7.571578 3.892715 2.171343 8.777578 3.429300 4.536380 6.238823 6.165976 4.355172 2.756842 7.435036 6.315339 4.567856 4.897945 2.267958 3.272127 7.109291 7.209442 6.517197 8.729736 8.900767 9.329010 7.002213 0.000000 4.517841 6.189693 8.431545 5.465828 6.033060 7.646837 7.129918 8.532019 6.180233 3.944246 9.592937 6.530764 3.439957 3.423056 5.845071 10.008228 2.183638 2.166858 7.918043 1.096720 6.750736 8.620236 2.770230 8.098509 5.865653 5.044254 6.409688 8.019121 7.995150 7.299935 6.998638 8.479972 9.576751 7.197513 5.794723 10.472901 9.578186 4.336448 10.174949 9.377397 11.007579 2.515480 8.582611 0.000000 2.472413 4.941009 6.720630 5.129488 5.811448 5.681334 6.091730 5.964534 4.754580 4.948401 7.458095 3.441782 3.869308 6.238605 2.157368 8.648508 6.667874 4.478018 3.888634 5.880287 1.094219 3.441600 8.174481 2.187149 6.246646 5.610206 6.845396 6.728442 5.366359 6.954795 5.294636 5.133138 6.764551 5.561839 5.140355 7.975639 6.907040 7.106676 9.276414 8.455833 9.338223 4.081800 4.986368 6.528966 0.000000 5.322467 5.739272 7.150911 5.881455 7.128971 5.399321 7.397188 5.752916 4.707843 6.695176 7.853104 3.468836 6.410341 8.059886 3.922421 9.364598 9.036159 7.576913 2.177987 8.797506 3.435793 1.095011 10.479658 2.185943 6.656503 7.563928 7.843102 6.218737 4.420022 8.495148 7.004518 5.126617 5.879840 4.634210 5.266690 7.775939 7.567372 8.487540 9.785638 9.687372 9.948070 7.631074 2.501748 9.701790 4.357740 0.000000 6.243080 6.482814 8.276802 5.794118 5.884380 7.801429 7.043892 8.702335 6.916028 4.539673 9.460320 7.740557 4.889964 3.302301 7.426235 9.541001 2.181551 4.208138 9.146290 2.874446 8.580204 10.115536 1.106407 9.856757 5.699216 4.987875 5.780244 7.811907 8.404708 6.913427 7.310753 8.986237 9.667494 7.701684 6.611267 10.334040 9.729271 3.544907 9.434460 8.899205 10.581075 4.982694 9.581749 2.812382 8.560457 11.171613 0.000000 6.289088 5.938798 7.853966 5.041688 5.496985 7.073539 6.846556 8.160988 6.111720 4.086078 9.165890 7.213068 4.881887 2.668102 7.231622 9.331242 2.180270 4.635900 8.546019 3.476227 8.539738 9.684953 1.103604 9.677624 4.647231 4.856010 5.148914 6.881989 7.631634 6.831347 7.316125 8.609067 9.012382 6.716041 5.748603 9.906020 9.595538 2.407507 9.070417 8.867250 10.417339 5.614614 8.791598 3.839823 8.745509 10.678791 1.784080 0.000000 6.247924 6.804838 9.031720 5.771218 6.567338 8.068035 7.920645 9.197563 6.572086 4.528647 10.346267 7.485461 4.881932 3.285268 7.314652 10.624861 2.181257 4.218794 8.843913 2.896415 8.521762 9.872555 1.106592 9.724462 5.619200 5.785029 6.459846 8.051368 8.477788 7.996890 8.184257 9.475351 10.111986 7.328348 6.002156 11.123843 10.631995 3.521845 10.490517 10.103471 11.701817 4.998498 9.200074 2.853698 8.604319 10.893863 1.779155 1.783765 0.000000 4.509389 6.019500 7.420836 6.307815 7.169263 6.173147 7.278385 6.300043 5.477993 6.642839 7.986210 3.960078 5.878611 8.037667 3.442535 9.397021 8.722038 6.747776 3.433959 8.123213 2.170512 2.185862 10.237605 1.095376 7.329223 7.310662 8.123977 7.210224 5.500141 8.282567 6.556070 5.381937 6.745772 5.881362 5.982448 8.181425 7.412678 8.730378 10.031039 9.476287 9.943366 6.473632 4.343020 8.862081 2.522424 2.529989 10.750535 10.667520 10.653710 0.000000 C21H26N2O 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 0 296.2374999999998 AuxInfo=1/0/N:16,23,11,22,24,19,21,20,18,7,8,5,6,14,9,17,12,10,4,15,13,3,2,1/E:(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,20.3,21.3/rA:50ONNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s3;s9;s1s10;s10;s1s12;s11;s14;s13;s12;s17s18;s15;s19;s17;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s16;s16;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2559520 0.1985031 0.1312270 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= 19306 NPrTT= 97602 LenC2= 16956 LenP2D= 52739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.12D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.798345238140 -998.914003408595 -0.115658170455 -999.121979694769 -0.207976286173 -998.689837359012 0.432142335756 -999.129875139627 -0.440037780615 -999.179783097329 -0.049907957703 -999.180192596810 -0.000409499481 -999.180208846137 -0.000016249327 -999.180213161275 -0.000004315138 -999.180474120173 -0.000260958897 -999.180474873675 -0.000000753502 -999.180474734385 0.000000139289 -999.180475324078 -0.000000589693 -999.180475346000 -0.000000021922 -999.180475346612 -0.000000000612 -999.180475346911 -0.000000000298 -999.180475346939 -0.000000000029 -999.180475347 17 9.940215847779e+02 -6.484039300321e+03 2.410325052159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.65D+02 8.19D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 6.26D+01 2.05D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 2.36D-01 3.58D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 8.81D-05 4.79D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 82 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.50D-08 9.77D-06. 6 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.63D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 9.81D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 691 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.555 54.428 280.175 15.749 -11.041 204.862 381.251 120.393 476.419 55.074 -40.395 426.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6978.400S 2017-11-17T14:54:26.000+01:00 -18.79619 -13.98520 -13.97833 -9.96421 -9.96304 -9.93625 -9.91392 -9.91302 -9.91220 -9.91149 -9.90964 -9.90844 -9.90683 -9.90653 -9.90442 -9.90356 -9.90274 -9.90220 -9.90150 -9.90141 -9.89730 -9.89717 -9.89215 -9.87781 -0.97589 -0.85237 -0.81818 -0.78466 -0.77167 -0.72358 -0.70467 -0.69069 -0.67874 -0.67328 -0.66710 -0.64415 -0.61743 -0.60612 -0.57902 -0.56735 -0.55276 -0.54227 -0.53699 -0.52395 -0.50801 -0.48639 -0.47004 -0.44729 -0.44027 -0.43056 -0.41932 -0.41211 -0.40595 -0.40239 -0.40139 -0.39612 -0.39127 -0.38086 -0.37898 -0.37440 -0.37002 -0.36747 -0.35757 -0.35711 -0.34594 -0.34317 -0.34039 -0.32674 -0.32319 -0.31985 -0.31543 -0.31285 -0.31106 -0.30127 -0.29770 -0.29394 -0.28985 -0.28557 -0.27986 -0.27484 -0.27306 -0.22392 -0.22043 -0.21463 -0.17892 -0.16259 -0.15618 -0.03964 -0.03611 -0.03126 -0.01449 0.06018 0.07834 0.08259 0.08781 0.09444 0.09731 0.09907 0.10156 0.10593 0.11488 0.11831 0.12398 0.12934 0.13263 0.13410 0.14011 0.14295 0.14436 0.14762 0.15088 0.15152 0.15811 0.15914 0.16270 0.16682 0.16827 0.17163 0.17349 0.18138 0.18474 0.18568 0.19032 0.19259 0.19574 0.20143 0.20618 0.21061 0.21348 0.21631 0.21939 0.22461 0.22935 0.23666 0.23878 0.24310 0.25159 0.25497 0.26079 0.26983 0.27713 0.28580 0.28730 0.29154 0.29678 0.30145 0.30858 0.31515 0.31987 0.32290 0.32976 0.33447 0.33597 0.34541 0.34954 0.35474 0.36093 0.36441 0.36595 0.37002 0.37289 0.37694 0.37738 0.38007 0.38449 0.39442 0.39590 0.40001 0.40317 0.40518 0.41643 0.42045 0.42309 0.42797 0.43239 0.44458 0.44642 0.45264 0.46035 0.47208 0.47404 0.48121 0.48637 0.49885 0.50882 0.51643 0.52366 0.53585 0.54306 0.54744 0.55569 0.57466 0.58304 0.59839 0.61527 0.62379 0.62632 0.63268 0.63976 0.64693 0.65254 0.66644 0.69455 0.70285 0.71101 0.73225 0.73439 0.76031 0.77849 0.78981 0.81294 0.84518 0.85180 0.86066 0.87542 0.87772 0.88659 0.89030 0.91133 0.91575 0.93585 0.95090 0.95678 0.96248 0.96800 0.97509 0.98949 0.99616 1.00545 1.01600 1.02160 1.03057 1.03494 1.04568 1.05345 1.06984 1.07486 1.08567 1.09424 1.10269 1.10515 1.11381 1.13292 1.15204 1.16209 1.16770 1.17557 1.17994 1.19814 1.20737 1.23156 1.23306 1.24641 1.26545 1.27553 1.28664 1.31227 1.32727 1.34082 1.36806 1.38974 1.43509 1.48249 1.52027 1.55358 1.57061 1.66885 1.81195 22.31563 22.36070 22.50881 22.53398 22.55436 22.57712 22.58590 22.59188 22.60237 22.62634 22.63453 22.64273 22.65700 22.67633 22.68331 22.70550 22.70690 22.71149 22.71651 22.78942 22.80567 31.54940 31.56806 41.57497 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.311330 -0.100389 -0.069708 -0.169732 -0.356792 -0.366491 -0.380284 -0.394740 -0.647080 0.401209 -0.285176 0.424611 0.158497 -0.654189 0.199892 -0.706771 0.448229 -0.376631 -0.424673 -0.361358 -0.383393 -0.265201 -0.819011 -0.232003 0.206761 0.228239 0.180061 0.183838 0.225696 0.201519 0.186786 0.195061 0.201497 0.232491 0.247173 0.202896 0.173997 0.242094 0.227224 0.216768 0.211426 0.254936 0.227252 0.233524 0.254911 0.226163 0.228811 0.225403 0.230071 0.227918 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.311330 -0.100389 -0.069708 0.037029 0.051508 0.043043 0.008021 0.001819 -0.167417 0.401209 0.091717 0.424611 0.158497 -0.412096 0.199892 -0.051353 0.448229 -0.121695 -0.197421 -0.127834 -0.128482 -0.039039 -0.134726 -0.004085 0.00000 1.50241226e-02 -3.37970115e-01 3.70394084e-01 2.49555479e+02 5.44276423e+01 2.80174637e+02 1.57485585e+01 -1.10409581e+01 2.04862351e+02 -7.1593 -6.2836 -0.0004 0.0002 0.0009 8.4571 25.5734 28.7802 31.0241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5146 28.6773 30.8955 44.0705 48.3610 70.1089 92.5883 106.3295 137.3971 162.7917 182.9763 187.6462 224.7739 236.0588 250.7345 252.9487 271.3603 283.9429 311.5857 322.9394 337.0023 339.6248 387.1738 404.6660 413.0380 439.2268 458.5819 471.1248 484.8729 496.2864 521.3921 541.1114 556.2296 587.8789 612.7191 637.6311 661.1407 688.4848 713.0363 736.8153 745.6015 751.4395 761.0257 772.7868 799.9120 819.5038 830.8451 848.1160 857.7211 869.0305 897.8672 908.7505 932.8850 940.1495 942.6385 959.2883 960.2645 975.3991 988.4180 1016.2299 1023.5715 1042.9198 1047.1397 1048.0727 1055.8502 1080.8625 1086.1402 1094.5468 1112.6040 1120.1698 1127.3451 1145.3843 1149.6275 1157.8669 1166.5745 1171.9637 1189.1367 1199.8357 1205.0124 1212.5505 1239.6164 1245.8380 1254.7649 1262.0763 1264.6769 1271.5992 1292.1241 1297.1184 1306.5750 1330.2687 1338.0567 1345.5534 1358.8329 1362.6074 1380.5518 1383.1251 1385.6781 1388.4017 1391.5149 1401.2376 1417.2514 1433.4870 1451.5123 1452.3208 1459.4437 1464.5088 1468.8057 1469.3574 1471.1027 1475.1812 1478.2400 1484.1058 1488.7945 1491.0012 1584.1840 1587.8229 1613.2142 1624.8817 2822.1030 2834.7876 2844.1074 2855.0584 2859.1030 2871.4859 2974.8284 2985.2414 2991.4867 3007.2218 3023.7977 3039.3050 3047.0795 3051.2185 3058.6504 3063.0737 3078.3251 3082.9063 3089.8334 3110.2463 3111.8168 3126.5906 3135.3951 3154.8456 3164.0775 3170.3730 3.8213 2.1556 1.3687 2.9479 4.0028 3.6529 2.4967 3.2365 3.3522 3.5664 4.2663 2.1249 3.7430 2.4491 2.0484 1.8924 3.5776 3.4669 4.5283 2.3304 2.7677 4.5477 2.4498 2.9473 3.0557 3.1214 3.2003 3.4631 3.4786 4.0194 3.7211 3.2283 5.3536 3.7005 2.6115 6.0542 4.6554 4.6951 3.5386 4.3132 2.9024 2.5399 1.5349 4.3350 1.1557 4.0199 1.3833 1.5307 1.5475 3.3328 1.4386 3.0765 2.2903 1.6801 1.9743 1.7114 1.6429 1.3123 1.6511 2.0013 2.3029 2.1867 1.5421 2.1124 1.8943 2.2408 2.5697 2.0235 2.3701 1.7867 2.3030 2.7162 2.8119 1.4381 1.1639 1.8373 1.3684 1.3881 2.0187 1.7267 2.1597 1.5277 2.6356 1.5997 1.4295 1.3889 1.2752 1.3921 1.2956 1.4323 1.3184 1.3612 1.5340 1.4452 5.9508 1.4535 1.3905 4.5621 1.4405 1.2427 2.9060 2.2159 1.0815 1.0837 1.0943 1.1228 1.0570 1.4369 1.0469 1.0750 1.2638 1.7384 2.0982 1.0698 6.7840 6.9331 6.8487 6.7404 1.0810 1.0713 1.0710 1.0702 1.0706 1.0685 1.0374 1.0355 1.0617 1.0876 1.0892 1.0999 1.0888 1.0977 1.0868 1.0873 1.0984 1.0983 1.1004 1.0882 1.0906 1.0893 1.0877 1.0939 1.0952 1.0996 0.0015 0.0010 0.0008 0.0034 0.0055 0.0106 0.0126 0.0216 0.0373 0.0557 0.0842 0.0441 0.1114 0.0804 0.0759 0.0713 0.1552 0.1647 0.2590 0.1432 0.1852 0.3091 0.2164 0.2844 0.3071 0.3548 0.3965 0.4529 0.4819 0.5833 0.5960 0.5569 0.9759 0.7535 0.5777 1.4503 1.1989 1.3113 1.0600 1.3796 0.9507 0.8450 0.5238 1.5253 0.4357 1.5906 0.5626 0.6487 0.6708 1.4829 0.6833 1.4969 1.1743 0.8749 1.0336 0.9279 0.8926 0.7356 0.9504 1.2177 1.4215 1.4014 0.9962 1.3671 1.2442 1.5424 1.7861 1.4283 1.7286 1.3209 1.7245 2.0995 2.1896 1.1359 0.9332 1.4868 1.1400 1.1773 1.7271 1.4958 1.9554 1.3970 2.4448 1.5013 1.3471 1.3232 1.2544 1.3800 1.3031 1.4934 1.3907 1.4520 1.6688 1.5809 6.6824 1.6383 1.5731 5.1814 1.6434 1.4376 3.4391 2.6828 1.3425 1.3467 1.3733 1.4188 1.3436 1.8278 1.3348 1.3783 1.6272 2.2559 2.7401 1.4013 10.0311 10.2987 10.5013 10.4853 5.0723 5.0724 5.1042 5.1397 5.1565 5.1907 5.4090 5.4372 5.5981 5.7949 5.8674 5.9864 5.9562 6.0211 5.9904 6.0104 6.1325 6.1500 6.1897 6.2022 6.2220 6.2740 6.3002 6.4149 6.4599 6.5116 0.0871 0.2409 0.8314 0.1168 0.0348 0.4625 0.9400 0.3818 0.2898 1.4999 0.7676 0.4453 1.6847 0.5817 0.3902 1.8388 0.3373 0.7262 0.9843 4.7523 3.1045 1.4769 0.2584 1.3034 3.3945 0.0846 5.2010 0.2112 5.9123 1.5130 0.6821 2.0872 2.1928 1.1142 1.1965 1.6711 3.6746 1.9242 1.5206 0.9101 9.3850 37.1098 66.0965 5.4944 2.9488 11.5603 47.5023 0.1992 2.0805 19.3282 7.1010 4.0976 2.4077 6.5765 5.5904 6.4378 13.9524 0.6520 10.2006 12.7458 28.9509 3.9298 11.3801 1.5270 1.3665 0.9313 13.2145 12.0561 38.2597 25.6972 10.1919 42.9186 46.3085 8.0123 0.5892 7.3285 1.8913 19.0573 13.7840 19.4834 171.9262 42.6045 183.4061 3.9926 6.9069 23.4517 12.4289 11.1642 16.5046 8.3699 22.6603 8.8303 10.0307 5.2921 3.2485 10.2282 10.3096 10.3478 7.1943 8.5537 20.8552 72.5048 2.6086 4.8354 21.7172 8.5125 10.0674 36.5473 12.2577 7.8604 45.2745 60.3042 143.2182 9.3155 49.9782 8.3070 5.9072 1.0233 61.9588 72.7707 74.7972 7.0625 6.0950 287.7712 52.0924 29.7236 27.7916 19.4607 52.9660 22.7982 38.8661 21.5850 37.2429 16.8728 56.6616 17.7916 36.3897 10.0263 16.2456 19.9336 10.2451 24.3230 7.7497 18.1409 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.06 -0.01 -0.03 -0.01 0.06 -0.02 0.07 0.00 -0.04 -0.01 0.04 -0.01 0.01 0.02 -0.04 -0.03 0.09 -0.02 0.08 0.00 -0.04 0.04 0.08 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