Gaussian 09 GINC-KIMIK2035 CBGUSER 000125720 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2288999999998 0 1 AuxInfo=1/0/N:17,22,19,21,10,12,20,11,16,23,9,15,13,7,18,8,25,14,24,5,6,3,4,2,1/CRV:2.3,3.3,4.3,7.3,12.3,13.3,15.3,17.3,18.3,19.3,24.1,25.1/rA:47O1O1NNNNCCCCCCC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s7s9;s3s9;s8;s7;s13;s12s14;s4s9;s3;s5s14;s13;s5s15;s18;s19s21;s4;s1s4s6;s2s6s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s17;s17;s19;s20;s5;s21;s22;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25946.inp" -scrdir="/scratch/" chk=000125720.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 000125720 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 19 19 20 21 21 22 23 23 23 24 25 8 11 17 16 23 24 18 20 42 24 25 47 8 10 13 26 12 27 10 11 16 28 29 30 31 32 15 33 34 14 19 15 18 20 35 36 37 38 39 21 22 40 41 22 43 44 25 45 46 1.2238 1.2228 1.4838 1.4738 1.466 1.4384 1.4498 1.403 1.378 1.3801 1.0106 1.3794 1.3732 1.0135 1.5915 1.5346 1.5197 1.1003 1.5774 1.1023 1.5302 1.5326 1.5284 1.0984 1.0952 1.0984 1.0978 1.0988 1.4905 1.0957 1.097 1.4006 1.4011 1.4089 1.3821 1.3752 1.0958 1.0957 1.0965 1.0943 1.0958 1.3941 1.4044 1.0864 1.0808 1.4039 1.0839 1.088 1.5131 1.0911 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 16 16 23 18 18 20 24 24 25 8 8 8 10 10 13 3 3 3 7 7 12 10 10 10 11 11 16 7 7 7 9 9 29 3 3 3 9 9 31 8 8 8 15 15 33 7 7 14 13 13 15 12 12 14 4 4 4 9 9 35 3 3 3 37 37 38 5 5 14 13 13 22 5 5 15 18 18 22 19 19 21 4 4 4 25 25 45 1 1 4 2 2 6 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 11 17 17 23 24 24 20 42 42 25 47 47 10 13 26 13 26 26 7 12 27 12 27 27 11 16 28 16 28 28 9 29 30 29 30 30 9 31 32 31 32 32 15 33 34 33 34 34 14 19 19 15 18 18 14 20 20 9 35 36 35 36 36 37 38 39 38 39 39 14 21 21 22 40 40 15 41 41 22 43 43 21 44 44 25 45 46 45 46 46 4 6 6 6 23 23 110.978 112.8786 108.9025 121.8581 126.0252 112.1167 110.2766 124.9811 124.7419 111.4884 124.2092 124.3024 110.1151 111.1307 107.8107 113.2365 108.1107 106.175 109.7737 112.3384 108.5969 112.1973 107.2853 106.4074 110.7079 110.568 108.3715 110.6925 107.0329 109.3656 110.6583 109.2663 109.9 109.9181 110.1733 106.8449 111.932 109.3084 110.4689 107.8719 110.1324 106.9635 110.6548 110.4819 109.874 108.5332 109.0781 108.1611 116.7593 127.1311 116.0043 127.6794 123.0425 109.2776 119.6823 133.4977 106.8199 109.7007 107.7354 109.4751 110.8599 111.1203 107.8664 110.7573 111.307 112.086 105.3235 108.1221 108.9709 105.9126 132.7117 121.3755 121.0686 120.7219 118.209 107.7128 120.3292 131.9578 116.4797 122.0457 121.4723 122.0089 119.0381 118.952 101.0286 111.4746 110.1013 109.7413 111.0628 112.8325 127.1544 126.1211 106.7245 126.9244 124.4339 108.6417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D150 D151 D152 D153 D154 11 11 11 17 17 17 8 8 8 17 17 17 8 8 8 11 11 11 23 23 23 24 24 24 16 16 16 24 24 24 16 16 23 23 20 20 42 42 18 18 42 42 25 25 47 47 24 24 47 47 10 10 10 13 13 13 26 26 26 8 8 8 13 13 13 26 26 26 8 8 10 10 26 26 3 3 3 7 7 7 27 27 27 11 11 11 16 16 16 28 28 28 10 10 10 16 16 16 28 28 28 10 10 10 11 11 11 28 28 28 8 8 33 33 34 34 7 7 19 19 7 7 14 14 13 13 18 18 13 13 15 15 12 12 14 14 5 5 14 14 13 13 40 40 18 18 43 43 4 4 45 45 46 46 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 8 8 8 8 8 8 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 25 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 14 14 14 14 19 19 19 19 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 7 12 27 7 12 27 9 31 32 9 31 32 37 38 39 37 38 39 9 35 36 9 35 36 25 45 46 25 45 46 1 6 1 6 14 21 14 21 15 41 15 41 1 4 1 4 2 23 2 23 3 12 27 3 12 27 3 12 27 9 29 30 9 29 30 9 29 30 14 19 14 19 14 19 15 33 34 15 33 34 15 33 34 7 29 30 7 29 30 7 29 30 3 31 32 3 31 32 3 31 32 4 35 36 4 35 36 4 35 36 14 20 14 20 14 20 15 18 15 18 22 40 22 40 12 20 12 20 5 21 5 21 5 41 5 41 22 43 22 43 21 44 21 44 19 44 19 44 2 6 2 6 2 6 59.2256 -175.1994 -57.782 -178.2012 -52.6262 64.7913 -60.3451 -179.7922 62.7714 174.8065 55.3593 -62.077 -175.7771 67.404 -54.9287 -52.051 -168.8699 68.7975 -60.2624 60.5089 177.5578 119.7662 -119.4625 -2.4136 -179.9739 63.5084 -62.5073 0.0011 -116.5166 117.4677 -0.0181 179.9514 -179.9918 -0.0224 -0.1555 179.666 -179.9534 -0.1319 0.2228 -179.9416 -179.9787 -0.1431 -179.9934 0.0367 -0.0455 179.9846 179.9434 -0.0367 -0.0045 -179.9846 -56.4419 177.9025 61.3844 177.2597 51.604 -64.9141 61.2927 -64.3629 179.119 53.8826 175.0457 -68.0182 178.9861 -59.8508 57.0853 -63.6663 57.4968 174.433 -27.9295 155.9743 -152.4837 31.4202 89.0414 -87.0548 -173.3507 66.4229 -52.84 -49.108 -169.3344 71.4027 67.9368 -52.2897 -171.5525 -54.0323 -174.8088 67.7079 -177.0792 62.1443 -55.3391 63.0656 -57.7109 -175.1942 57.0095 177.298 -66.2971 179.9843 -59.7271 56.6777 -60.9089 59.3796 175.7844 -59.3995 -178.2614 61.7945 177.5446 58.6827 -61.2614 59.8565 -59.0054 -178.9495 23.978 -155.8991 145.3623 -34.5148 -97.0059 83.117 2.2787 -178.0177 178.8164 -1.4801 177.7418 -2.0093 1.6202 -178.131 -0.0674 179.8394 -179.8042 0.1027 -179.7206 0.433 0.0309 -179.8155 179.6934 -0.1158 -0.1951 179.9957 -179.2979 0.1556 0.5011 179.9545 -0.7699 179.6054 178.9873 -0.6374 -0.3314 179.2936 -179.7882 -0.1633 -179.9598 0.0208 -62.1713 117.8094 63.2787 -116.7406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16222 LenP2D= 50941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.96D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.00483 0.00595 0.00677 0.00792 0.00855 0.00961 0.00991 0.01214 0.01334 0.01493 0.01528 0.01647 0.01806 0.01812 0.01968 0.02003 0.02038 0.02053 0.02058 0.02098 0.02110 0.02120 0.02147 0.02192 0.02236 0.02900 0.03466 0.03609 0.04050 0.04111 0.04219 0.04264 0.04520 0.04706 0.04945 0.05157 0.05367 0.05437 0.05496 0.05659 0.05872 0.05975 0.06091 0.06790 0.07021 0.07521 0.08059 0.08294 0.08729 0.09003 0.09184 0.09532 0.09734 0.09827 0.10430 0.13028 0.13385 0.15164 0.15481 0.15794 0.15935 0.15998 0.16000 0.16000 0.16005 0.16011 0.16031 0.16120 0.16363 0.18784 0.19805 0.20499 0.21727 0.22157 0.22494 0.23077 0.23391 0.23925 0.24184 0.24532 0.24634 0.24809 0.25031 0.25313 0.25814 0.27818 0.28194 0.28691 0.29719 0.30282 0.30829 0.32907 0.33432 0.33533 0.33673 0.33809 0.33876 0.33899 0.33963 0.34011 0.34083 0.34118 0.34161 0.34202 0.34235 0.34311 0.34379 0.34662 0.34750 0.35036 0.35245 0.35312 0.35563 0.35928 0.36102 0.36821 0.38224 0.40015 0.40679 0.41501 0.42815 0.44126 0.44581 0.45051 0.45474 0.45513 0.45916 0.46387 0.46889 0.48388 0.49160 0.51127 0.91269 0.94240 RFO step: Lambda=-6.86438280D-07. 1 2 3 0.00136978 0.00000137 0.00000000 0.00000102 0.00000055 0.00000055 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 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 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1.91172 1.93709 1.91964 1.91253 1.91982 1.91245 1.86076 1.94489 1.88259 1.94562 1.91738 1.90053 1.87131 1.91976 1.92239 1.88003 1.92765 1.94361 1.86929 2.01879 2.23150 2.03250 2.22207 2.15168 1.90938 2.07836 2.34960 1.85509 1.98461 1.90367 1.85462 1.91406 1.92232 1.88115 1.89886 1.93527 1.97841 1.87356 1.88367 1.89059 1.84819 2.33540 2.09959 2.10512 2.11058 2.06748 1.90204 2.10222 2.27892 2.03510 2.14041 2.10766 2.14231 2.06923 2.07165 1.80848 1.97128 1.96274 1.91398 1.91952 1.88672 2.24419 2.19455 1.84443 2.22657 2.22331 1.83331 1.02511 -3.09223 -1.02169 -3.06004 -0.89420 1.17635 -1.07009 3.10718 1.05725 2.97932 0.87340 -1.17653 -3.08767 1.13888 -0.99199 -0.87527 -2.93190 1.22042 -1.14775 0.99441 3.01796 2.05513 -2.08590 -0.06235 -3.09040 1.12301 -1.01830 -0.00421 -2.07399 2.06789 -0.04007 3.09649 -3.12710 0.00946 0.00753 -3.12953 3.13515 -0.00191 -0.00808 3.13098 -3.13585 0.00321 3.12497 -0.01177 -0.00564 3.14080 -3.13516 0.00908 -0.00493 3.13931 -0.96615 -3.11289 1.11395 3.10827 0.96152 -1.09483 1.06732 -1.07943 -3.13578 0.95172 3.08027 -1.16279 -3.13829 -1.00974 1.03039 -1.05427 1.07428 3.11440 -0.51927 2.65344 -2.71000 0.46270 1.49172 -1.61876 -3.02795 1.12651 -0.90661 -0.89638 -3.02511 1.22495 1.15637 -0.97235 -3.00548 -0.95490 -3.08335 1.15966 -3.08723 1.06751 -0.97267 1.07459 -1.05386 -3.09403 1.00908 3.09447 -1.14415 -3.11368 -1.02830 1.01627 -1.04313 1.04225 3.08682 -1.07305 3.07370 1.00621 3.08183 0.94539 -1.12210 1.04130 -1.09513 3.12056 0.42316 -2.69802 2.54876 -0.57242 -1.65977 1.50224 0.04727 -3.10685 -3.12176 0.00730 3.10002 -0.04459 -0.01025 3.12833 0.00361 3.13007 -3.12688 -0.00042 -3.13541 0.00239 -0.00438 3.13343 3.12810 -0.01062 0.00509 -3.13363 3.12774 -0.00845 -0.00881 3.13819 0.00394 -3.13825 -3.13471 0.00629 0.00583 -3.13517 -3.14106 0.00113 3.14131 -0.00292 -1.03293 2.10602 1.03964 -2.10460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000035 0.008828 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.284438e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 19 19 20 21 21 22 23 23 23 24 25 8 11 17 16 23 24 18 20 42 24 25 47 8 10 13 26 12 27 10 11 16 28 29 30 31 32 15 33 34 14 19 15 18 20 35 36 37 38 39 21 22 40 41 22 43 44 25 45 46 1.2553 1.2528 1.4967 1.4839 1.4806 1.4673 1.4682 1.3908 1.402 1.4161 1.0172 1.4365 1.3968 1.0199 1.5747 1.5443 1.5305 1.113 1.5629 1.1241 1.5403 1.5407 1.5474 1.1105 1.1065 1.1095 1.1073 1.1238 1.509 1.1045 1.1099 1.411 1.4093 1.4365 1.4255 1.3928 1.1106 1.1059 1.1045 1.1016 1.1192 1.4148 1.4315 1.0952 1.0887 1.4134 1.0954 1.0962 1.5436 1.1062 1.1072 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 11 16 16 23 18 18 20 24 24 25 8 8 8 10 10 13 3 3 3 7 7 12 10 10 10 11 11 16 7 7 7 9 9 29 3 3 3 9 9 31 8 8 8 15 15 33 7 7 14 13 13 15 12 12 14 4 4 4 9 9 35 3 3 3 37 37 38 5 5 14 13 13 22 5 5 15 18 18 22 19 19 21 4 4 4 25 25 45 1 1 4 2 2 6 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 11 17 17 23 24 24 20 42 42 25 47 47 10 13 26 13 26 26 7 12 27 12 27 27 11 16 28 16 28 28 9 29 30 29 30 30 9 31 32 31 32 32 15 33 34 33 34 34 14 19 19 15 18 18 14 20 20 9 35 36 35 36 36 37 38 39 38 39 39 14 21 21 22 40 40 15 41 41 22 43 43 21 44 44 25 45 46 45 46 46 4 6 6 6 23 23 111.8167 114.0291 110.2568 124.5095 123.1628 112.253 109.4431 125.7303 124.8211 113.3978 121.7834 124.8154 110.9848 111.2473 105.3371 112.8642 107.8924 108.1322 109.0354 110.574 110.1488 112.4077 107.1325 107.4683 109.3205 112.4528 108.8454 109.749 106.766 109.5405 110.9953 109.983 109.5652 110.0281 109.5602 106.6084 111.4154 107.8666 111.4836 109.8738 108.8815 107.2233 109.997 110.1475 107.7128 110.4487 111.3622 107.0974 115.6584 127.8637 116.4565 127.3234 123.281 109.3928 119.0713 134.6274 106.2937 113.6982 109.0958 106.2417 109.6758 110.142 107.7804 108.798 110.862 113.3559 107.3634 107.9308 108.3218 105.8934 133.8113 120.2949 120.6124 120.9346 118.4528 108.9751 120.4481 130.5766 116.6073 122.6405 120.7514 122.7439 118.5581 118.698 103.6286 112.9627 112.4705 109.6662 109.9869 108.0537 128.6022 125.7201 105.6772 127.5761 127.3843 105.0396 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D149 D150 D151 D152 D153 11 11 11 17 17 17 8 8 8 17 17 17 8 8 8 11 11 11 23 23 23 24 24 24 16 16 16 24 24 24 16 16 23 23 20 20 42 42 18 18 42 42 25 25 47 47 24 24 47 47 10 10 10 13 13 13 26 26 26 8 8 8 13 13 13 26 26 26 8 8 10 10 26 26 3 3 3 7 7 7 27 27 27 11 11 11 16 16 16 28 28 28 10 10 10 16 16 16 28 28 28 10 10 10 11 11 11 28 28 28 8 8 33 33 34 34 7 7 19 19 7 7 14 14 13 13 18 18 13 13 15 15 12 12 14 14 5 5 14 14 13 13 40 40 18 18 43 43 4 4 45 45 46 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 8 8 8 8 8 8 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 25 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 14 14 14 14 19 19 19 19 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 7 12 27 7 12 27 9 31 32 9 31 32 37 38 39 37 38 39 9 35 36 9 35 36 25 45 46 25 45 46 1 6 1 6 14 21 14 21 15 41 15 41 1 4 1 4 2 23 2 23 3 12 27 3 12 27 3 12 27 9 29 30 9 29 30 9 29 30 14 19 14 19 14 19 15 33 34 15 33 34 15 33 34 7 29 30 7 29 30 7 29 30 3 31 32 3 31 32 3 31 32 4 35 36 4 35 36 4 35 36 14 20 14 20 14 20 15 18 15 18 22 40 22 40 12 20 12 20 5 21 5 21 5 41 5 41 22 43 22 43 21 44 21 44 19 44 19 44 2 6 2 6 2 58.7587 -177.1702 -58.5335 -175.3112 -51.2401 67.3966 -61.3628 177.9674 60.503 170.6659 49.996 -67.4684 -176.9269 65.2278 -56.8455 -50.1812 -168.0265 69.9002 -65.5849 57.1719 173.1124 117.8041 -119.4391 -3.4986 -177.1619 64.2297 -58.4187 -0.2269 -118.8353 118.5163 -2.2449 177.507 -179.2279 0.524 0.4307 -179.3251 179.6148 -0.141 -0.4612 179.3632 -179.6545 0.17 179.1014 -0.6598 -0.2567 179.9821 -179.5698 0.5144 -0.2343 179.8498 -55.3446 -178.326 63.8423 178.0973 55.1159 -62.7158 61.1686 -61.8128 -179.6444 54.5225 176.5204 -66.6068 -179.8174 -57.8195 59.0533 -60.4077 61.5902 178.463 -29.7591 151.999 -155.2775 26.4806 85.4515 -92.7904 -173.4949 64.5315 -51.9509 -51.3817 -173.3553 70.1622 66.251 -55.7226 -172.205 -54.7305 -176.7021 66.4017 -176.8928 61.1356 -55.7606 61.543 -60.4286 -177.3248 57.8586 177.3438 -65.5022 -178.3702 -58.8851 58.269 -59.7296 59.7556 176.9096 -61.4968 176.0656 57.6032 176.5839 54.1463 -64.3161 59.6705 -62.7671 178.7705 24.2486 -154.5875 146.0432 -32.793 -95.0912 86.0726 2.691 -177.9999 -178.8593 0.4498 177.613 -2.5453 -0.6168 179.2249 0.2277 179.3647 -179.16 -0.0229 -179.6687 0.1272 -0.2512 179.5447 179.23 -0.5707 0.2898 -179.5109 179.2104 -0.4708 -0.5175 179.8012 0.2338 -179.8067 -179.6118 0.3477 0.3479 -179.6115 -179.9644 0.0762 179.9117 -0.1722 -59.2277 120.6884 59.4696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2288999999998 AuxInfo=1/0/N:17,22,19,21,10,12,20,11,16,23,9,15,13,7,18,8,25,14,24,5,6,3,4,2,1/CRV:2.3,3.3,4.3,7.3,12.3,13.3,15.3,17.3,18.3,19.3,24.1,25.1/rA:47O1O1NNNNCCCCCCC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s7s9;s3s9;s8;s7;s13;s12s14;s4s9;s3;s5s14;s13;s5s15;s18;s19s21;s4;s1s4s6;s2s6s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s17;s17;s19;s20;s5;s21;s22;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.585242 0.000000 6.344309 7.597685 0.000000 2.353731 3.474548 4.916751 0.000000 9.269372 10.517343 6.021953 8.816316 0.000000 2.321773 2.323426 6.943991 2.232707 9.816168 0.000000 5.421151 6.466462 2.516461 4.332267 4.660121 5.770808 0.000000 6.287712 7.751593 1.483847 5.207179 4.619908 6.963541 1.591512 0.000000 4.069596 5.330815 2.491612 2.426333 7.114925 4.489485 2.520621 2.938504 0.000000 3.924329 5.447045 2.944975 2.901372 5.962257 4.426389 1.534637 2.562799 1.530193 0.000000 5.169204 6.811187 1.473774 3.781012 7.019135 5.930302 2.920547 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0.000000 6.897944 8.391710 7.247381 7.188674 4.720676 7.328042 4.814275 5.961242 6.654846 5.131927 7.449357 6.294748 3.446712 3.863085 5.284136 7.386720 8.453883 3.402926 2.179711 5.674223 2.165017 1.096178 7.684711 6.982135 7.761159 5.251543 5.905034 6.975284 4.708083 5.035577 8.511372 7.458671 7.188342 6.745045 8.466530 7.325797 9.334963 8.670266 8.559445 2.477362 6.720794 5.141212 2.499950 0.000000 4.306679 2.859826 5.209745 2.155558 8.949569 3.087044 4.491684 5.565697 3.081732 3.553128 4.503555 6.726096 5.468208 6.743853 7.338432 2.981108 6.535052 7.875911 5.561785 8.668004 7.956050 6.880123 1.106192 3.137905 2.180745 4.123798 6.159024 2.523128 2.988269 4.372192 4.703097 5.213307 7.574630 6.513208 3.354765 3.939639 6.539701 7.137574 7.219888 4.857271 9.542105 9.905871 8.947560 7.208694 0.000000 4.294172 2.866723 5.896515 2.150399 10.420047 3.090488 5.773321 6.567713 3.700978 4.632023 4.874323 7.851454 6.910218 8.178778 8.654322 2.936994 7.015768 9.385048 7.071295 10.028314 9.517911 8.429623 1.107249 3.131825 2.185654 5.529167 7.048507 3.314915 4.293469 5.244784 4.729336 5.478161 8.551670 7.676024 2.779759 3.853615 6.767614 7.757014 7.641718 6.330911 10.850106 11.402518 10.529707 8.747092 1.791320 0.000000 2.710819 2.747452 8.024357 3.222810 10.784869 1.019873 6.843237 8.029065 5.560319 5.467315 6.954972 9.408218 7.267180 8.673772 9.662965 4.588787 9.339697 9.473023 6.676327 10.884534 9.041820 7.673158 3.329020 2.155696 2.148923 7.019736 8.122489 5.774237 4.668378 5.524335 7.318035 7.057004 10.230022 9.573068 5.174619 4.691342 9.448137 10.153996 9.645644 5.609137 11.895209 11.630455 9.831315 7.498519 4.030495 4.033484 0.000000 0.3598684 0.1201072 0.0982832 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= 281 282 283 283 284 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16025 LenP2D= 50144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.29D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 283 284 284 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1104.76568661905 -1104.61749183935 0.148194779703 -1105.11783829508 -0.500346455734 -1105.19622445342 -0.078386158344 -1105.24163102232 -0.045406568895 -1105.25568532780 -0.014054305479 -1105.25684340935 -0.001158081551 -1105.25690630578 -0.000062896435 -1105.25691921627 -0.000012910482 -1105.25693746467 -0.000018248405 -1105.25695344952 -0.000015984847 -1105.25694981904 0.000003630481 -1105.25695399625 -0.000004177218 -1105.25695414116 -0.000000144903 -1105.25695414476 -0.000000003603 -1105.25695414492 -0.000000000161 -1105.25695414500 -0.000000000076 -1105.25695414495 0.000000000052 -1105.25695414 18 1.101486387216e+03 -6.963068985465e+03 2.562513715161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. 1.46140151e+00 1.00274018e+00 -1.35292369e-02 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 8 8 7 7 7 7 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 0.006706235 -0.004250966 0.049366654 -0.021838994 -0.026040533 -0.037691506 -0.002431624 0.000913854 -0.008982660 -0.008157754 -0.012341205 0.010969464 0.024318783 -0.020650033 0.003283876 -0.009861922 -0.014583647 -0.010191503 0.007543686 0.007187270 0.007463867 0.005917888 -0.010432298 -0.016395701 0.007496628 0.002882013 0.006665946 0.005025215 0.001939348 -0.003599110 -0.005008383 -0.004594068 -0.010440126 -0.008542031 0.002816813 0.003680045 -0.005378074 -0.000040083 -0.000606329 -0.026879821 0.011943349 -0.001303264 -0.005491055 0.020246173 -0.001863661 0.001167550 0.002430575 0.000162253 0.002669461 0.004070378 -0.010069809 0.014085732 -0.020666151 0.004191332 -0.013192798 0.009559168 -0.000884124 0.008359115 0.014678503 -0.001488503 -0.001389791 -0.010491360 0.001225748 0.009049489 -0.012449763 0.001806917 0.001589659 -0.001777657 0.018570341 0.015653561 0.031374967 -0.011180127 0.001561911 0.008195178 -0.006338465 -0.000898953 0.005830257 -0.007377948 0.002010539 -0.003824259 0.013661217 -0.000121790 0.002149773 -0.007058741 -0.004002019 -0.005926787 -0.001318786 0.000619232 -0.000521984 0.006423583 -0.000552397 0.006861179 -0.002161126 0.000167606 -0.001604021 0.015441954 0.000021199 0.007697543 0.000900859 -0.004449638 0.005139469 -0.006713977 -0.002629657 0.011037459 -0.000332495 -0.000032865 -0.002642335 0.005666975 -0.006389803 0.001915668 -0.000332141 0.005820188 -0.001242591 -0.001865920 0.005080819 0.002521543 0.013926357 -0.006528386 -0.000587949 0.000985061 0.002908870 0.004735865 -0.000596634 0.005282020 -0.003003598 0.000537377 0.004098736 -0.006868375 0.001403607 -0.001744418 -0.005059951 0.000816451 0.003333524 0.001763980 -0.010590483 -0.003643370 0.004963219 -0.010430443 -0.001322101 -0.003253930 0.002663695 0.049366654 0.010184688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1105.27960273295 -1105.27968532592 -0.000082592974 -1105.27968416570 0.000001160222 -1105.27968588489 -0.000001719191 -1105.27968598037 -0.000000095474 -1105.27968601180 -0.000000031434 -1105.27968601315 -0.000000001349 -1105.27968601328 -0.000000000136 -1105.27968601335 -0.000000000065 -1105.27968601335 -0.000000000004 -1105.27968601 10 1.099937933610e+03 -6.884161690047e+03 2.524018530824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 -18.764041 -18.751660 -14.056254 -14.049318 -14.039588 -13.992934 -10.043051 -10.032380 -9.966304 -9.946076 -9.932242 -9.930384 -9.928317 -9.924028 -9.912796 -9.911909 -9.906399 -9.902562 -9.901071 -9.900169 -9.896395 -9.895017 -9.894479 -9.889658 -9.887083 -0.992757 -0.966776 -0.906387 -0.890927 -0.849229 -0.844024 -0.770479 -0.742607 -0.733647 -0.703692 -0.688918 -0.669608 -0.656964 -0.648185 -0.629361 -0.609260 -0.582969 -0.578708 -0.560293 -0.543327 -0.535571 -0.526876 -0.506629 -0.488041 -0.487009 -0.471806 -0.462934 -0.442691 -0.433380 -0.431730 -0.421950 -0.420566 -0.414807 -0.409453 -0.396956 -0.389801 -0.386669 -0.380831 -0.377875 -0.374132 -0.368029 -0.367115 -0.363833 -0.361051 -0.352231 -0.346030 -0.337433 -0.333013 -0.332240 -0.321585 -0.314575 -0.304252 -0.297426 -0.294758 -0.280333 -0.273792 -0.264961 -0.254120 -0.246084 -0.231911 -0.221800 -0.219899 -0.196089 -0.172604 -0.168066 -0.061590 -0.038565 -0.006590 0.002154 0.027978 0.047132 0.051950 0.065655 0.072041 0.072952 0.081471 0.087717 0.092593 0.098036 0.103400 0.111132 0.115309 0.117648 0.122144 0.125094 0.133564 0.134708 0.137765 0.138882 0.148527 0.150624 0.151909 0.154788 0.164279 0.167811 0.170126 0.177119 0.178634 0.181606 0.190490 0.192368 0.200968 0.206124 0.206376 0.210930 0.217976 0.225695 0.228148 0.232256 0.234389 0.238711 0.245031 0.252556 0.259800 0.262050 0.267842 0.273926 0.274901 0.282756 0.286276 0.292309 0.295687 0.297714 0.310520 0.318765 0.322758 0.327941 0.329239 0.335189 0.340132 0.346025 0.349399 0.354921 0.359826 0.366048 0.368361 0.370735 0.373330 0.375109 0.380510 0.390165 0.394638 0.401254 0.408313 0.412329 0.414873 0.423482 0.430382 0.434510 0.438372 0.448652 0.458021 0.466722 0.474883 0.481576 0.485956 0.490896 0.497021 0.503780 0.515065 0.523751 0.531832 0.542915 0.546282 0.555726 0.561773 0.578113 0.581262 0.582711 0.587221 0.604479 0.607637 0.613652 0.628582 0.639617 0.662768 0.675062 0.686945 0.701458 0.704714 0.711771 0.728431 0.751946 0.761030 0.777786 0.783652 0.787551 0.803208 0.817848 0.820591 0.825247 0.830508 0.847065 0.858318 0.866135 0.877180 0.887743 0.892204 0.904891 0.924860 0.939433 0.941612 0.955027 0.962102 0.973928 0.982857 0.994827 1.005600 1.011269 1.028096 1.032548 1.066714 1.074431 1.081572 1.093199 1.102818 1.107662 1.120332 1.128798 1.138494 1.167690 1.170285 1.180885 1.190581 1.198118 1.205035 1.220013 1.240601 1.262053 1.275492 1.289704 1.310517 1.331622 1.376741 1.403043 1.452976 1.473554 1.481183 1.487085 1.557850 1.602608 1.636792 1.661937 1.680472 22.333155 22.357316 22.409027 22.508837 22.527252 22.552048 22.570374 22.586791 22.599435 22.619460 22.631685 22.646139 22.675601 22.696515 22.711635 22.715590 22.752804 22.784373 22.831926 31.444220 31.481665 31.497176 31.574399 41.526957 41.541468 29.117345 29.117606 22.043629 22.045976 22.045835 22.048989 15.958997 15.957814 15.956362 15.957802 15.953618 15.959655 15.955930 15.957266 15.957087 15.956874 15.956953 15.953055 15.955665 15.956223 15.956531 15.952944 15.956305 15.954750 15.949062 2.214102 2.622687 2.293173 1.807454 1.903563 1.822194 1.535170 1.466324 1.494676 1.579990 1.687309 1.591637 1.661569 1.664057 1.505839 1.549830 1.685925 1.471157 1.632771 1.439204 1.504174 1.575024 1.245075 1.367045 1.540549 1.255652 1.190304 1.378841 1.335588 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13252 0.85918 0.97473 0.85072 1.14100 1.21741 1.02298 0.40110 0.41776 0.22772 1.13254 0.85915 0.97878 0.84919 1.05355 1.17590 1.14305 0.32834 0.37059 0.31479 1.15941 0.83082 0.82815 0.78735 0.90210 0.89371 1.20807 0.05280 0.04751 0.37743 1.15913 0.83119 0.81687 0.67840 1.12120 1.03022 0.94798 0.32378 0.19150 0.05366 1.15913 0.83117 0.82575 0.72501 0.98493 0.97722 1.15386 0.15035 0.13677 0.46052 1.15918 0.83109 0.83076 0.72039 1.08990 1.04308 0.98604 0.37074 0.29727 0.08418 1.17429 0.81395 0.71835 0.60564 0.86548 0.85765 0.90695 0.04174 0.03669 0.14038 1.17442 0.81403 0.72769 0.57824 0.84205 0.81579 0.90464 0.00782 0.03256 0.16206 1.17430 0.81400 0.72263 0.56105 0.85143 0.87163 0.90339 -0.01501 -0.00657 0.11906 1.17426 0.81412 0.71902 0.66584 0.86924 0.88872 0.91194 0.11905 0.15268 0.20640 1.17434 0.81410 0.72793 0.66357 0.81866 0.91325 0.89752 0.06878 0.16364 0.22753 1.17423 0.81410 0.71887 0.68431 0.86897 0.89696 0.91872 0.17706 0.17048 0.20131 1.17435 0.81373 0.75197 0.42326 0.91309 0.91176 0.77135 -0.20119 -0.10907 0.17588 1.17423 0.81368 0.74301 0.52525 0.93380 0.90407 0.81995 0.06190 0.00392 0.23716 1.17425 0.81389 0.74450 0.37098 0.90308 0.89944 0.82642 -0.18924 -0.12202 0.20892 1.17430 0.81418 0.72730 0.68502 0.86121 0.83423 0.94669 0.11155 0.10889 0.17440 1.17428 0.81429 0.73340 0.70287 0.92961 0.82047 0.93032 0.20666 0.11709 0.22123 1.17430 0.81391 0.75857 0.30640 0.81956 0.94882 0.83299 -0.00016 -0.08248 0.19753 1.17433 0.81404 0.74408 0.58077 0.93186 0.90488 0.79031 0.20083 0.04822 0.26633 1.17433 0.81417 0.74603 0.55051 0.96015 0.79830 0.84099 0.18129 0.12063 0.26734 1.17433 0.81416 0.74433 0.54371 0.92173 0.90570 0.80196 0.11068 0.09668 0.25934 1.17441 0.81414 0.75239 0.52656 0.90409 0.92483 0.77069 -0.03802 0.12896 0.25769 1.17426 0.81425 0.73594 0.65480 0.91900 0.92262 0.82528 0.17541 0.16163 0.07485 1.17448 0.81442 0.79378 0.10233 0.80345 0.82574 0.87036 0.15379 0.17442 0.04614 1.17456 0.81418 0.79365 0.21979 0.79421 0.84847 0.83598 0.13306 0.14583 0.07565 0.50997 0.24699 0.51063 0.27892 0.51552 0.25434 0.51593 0.26773 0.51048 0.26440 0.51704 0.27259 0.50971 0.30953 0.51476 0.26143 0.50881 0.25568 0.51352 0.26672 0.50718 0.23912 0.51374 0.26738 0.51641 0.23677 0.50920 0.29805 0.51773 0.25609 0.51548 0.22082 0.49485 0.20246 0.51498 0.25786 0.51643 0.26805 0.50691 0.22827 0.50628 0.23179 0.48208 0.16592 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 O O N N N N 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 -0.245120 -0.205878 -0.087364 -0.153933 -0.404707 -0.412632 -0.161130 -0.059315 0.004078 -0.521271 -0.469308 -0.625008 0.374873 -0.216980 0.369769 -0.437772 -0.650213 0.230557 -0.455636 -0.453729 -0.372624 -0.215752 -0.458025 0.241094 0.164613 0.243041 0.210451 0.230136 0.216337 0.225129 0.210373 0.180753 0.223805 0.235507 0.219753 0.253698 0.218880 0.246814 0.192741 0.226182 0.263699 0.302688 0.227164 0.215512 0.264822 0.261924 0.352004 0.00000 1.57095242e+00 1.15739149e+00 -4.85216572e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9930 2.9418 -0.1233 4.9612 -134.6818 -134.8731 -165.1484 -12.3678 -2.1378 -3.2767 10.2193 10.0280 -20.2473 -12.3678 -2.1378 -3.2767 299.4045 -36.0671 -12.9284 17.2998 2.3797 53.3210 51.2498 15.5781 22.5661 24.4412 -9312.0730 -3094.1450 -824.1567 -512.3817 -471.1848 -39.0507 -42.6369 -47.4249 11.2644 -2020.7170 -2228.9794 -741.1093 -244.4687 -70.0537 -88.5096 0 -1105.279686 4.437E-9 6.8E-5 7.5978157,7.455547,-15.0533627,-9.1951359,-1.5894372,-2.4361716 C01[X(C19H22N4O2)] 1.5709524 1.1573915 -0.0485217 @ 0.000012176 0.000061830 -0.000025621 -0.000039006 -0.000120765 -0.000086060 0.000021709 -0.000001234 -0.000014415 0.000195425 0.000084952 0.000229057 0.000155746 0.000027627 0.000012976 0.000121251 0.000127486 0.000103629 0.000049443 0.000066229 0.000014435 0.000032910 -0.000078046 -0.000190808 0.000157404 0.000076677 0.000048600 0.000026285 -0.000031005 0.000064758 -0.000124310 -0.000111235 -0.000051808 -0.000007539 0.000074023 -0.000002092 0.000002771 0.000034683 0.000045674 0.000007249 0.000049530 -0.000027332 -0.000133644 -0.000006061 -0.000015164 -0.000138402 -0.000092291 -0.000034274 0.000008424 0.000029682 -0.000024984 -0.000053787 -0.000070095 -0.000019193 -0.000008165 -0.000001526 -0.000039137 0.000061780 0.000004648 0.000026168 0.000010490 -0.000031327 0.000012118 0.000024157 0.000010380 0.000005697 -0.000029379 0.000144438 -0.000284767 -0.000084132 -0.000264735 0.000029873 -0.000132382 0.000017463 0.000011430 -0.000029038 0.000018502 -0.000007197 0.000008599 -0.000023349 0.000110638 -0.000010756 -0.000011673 -0.000036510 -0.000049860 -0.000013352 -0.000031404 -0.000006341 -0.000013528 -0.000008997 -0.000029766 0.000030861 -0.000017002 0.000007364 0.000014718 0.000073818 -0.000005211 0.000008725 0.000011777 -0.000005948 0.000013990 0.000004426 -0.000015820 0.000010877 -0.000027526 0.000006526 0.000025301 0.000066903 -0.000034399 0.000023431 0.000001665 -0.000002364 0.000048275 -0.000003952 0.000008687 0.000013232 0.000069571 -0.000022866 0.000009604 -0.000002553 -0.000004741 0.000022064 -0.000021655 0.000030031 -0.000025862 -0.000012776 0.000031556 -0.000002390 -0.000007697 0.000007251 -0.000015387 -0.000018089 0.000023863 -0.000031928 0.000044450 -0.000020492 -0.000035304 0.000053574 -0.000022749 -0.000068135 -0.000030222 316.2288999999998 AuxInfo=1/0/N:17,22,19,21,10,12,20,11,16,23,9,15,13,7,18,8,25,14,24,5,6,3,4,2,1/CRV:2.3,3.3,4.3,7.3,12.3,13.3,15.3,17.3,18.3,19.3,24.1,25.1/rA:47O1O1NNNNCCCCCCC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s7s9;s3s9;s8;s7;s13;s12s14;s4s9;s3;s5s14;s13;s5s15;s18;s19s21;s4;s1s4s6;s2s6s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s17;s17;s19;s20;s5;s21;s22;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000125720 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2288999999998 0 1 AuxInfo=1/0/N:17,22,19,21,10,12,20,11,16,23,9,15,13,7,18,8,25,14,24,5,6,3,4,2,1/CRV:2.3,3.3,4.3,7.3,12.3,13.3,15.3,17.3,18.3,19.3,24.1,25.1/rA:47O1O1NNNNCCCCCCC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s7s9;s3s9;s8;s7;s13;s12s14;s4s9;s3;s5s14;s13;s5s15;s18;s19s21;s4;s1s4s6;s2s6s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s17;s17;s19;s20;s5;s21;s22;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16964.inp" -scrdir="/scratch/" chk=000125720-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125720 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000277 0.000072 0.044924 0.008757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.263981e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2154.9255696755 294 688 294 90 90 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 47 47 47 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 0 316.2288999999998 AuxInfo=1/0/N:17,22,19,21,10,12,20,11,16,23,9,15,13,7,18,8,25,14,24,5,6,3,4,2,1/CRV:2.3,3.3,4.3,7.3,12.3,13.3,15.3,17.3,18.3,19.3,24.1,25.1/rA:47O1O1NNNNCCCCCCC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s7s9;s3s9;s8;s7;s13;s12s14;s4s9;s3;s5s14;s13;s5s15;s18;s19s21;s4;s1s4s6;s2s6s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s17;s17;s19;s20;s5;s21;s22;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723722 0.000000 6.340157 7.985030 0.000000 2.385030 3.590373 5.018006 0.000000 9.452618 11.182373 6.075504 9.070492 0.000000 2.396819 2.377959 7.116827 2.253343 10.243924 0.000000 5.496735 7.009010 2.501420 4.510884 4.713875 6.079069 0.000000 6.332573 8.232091 1.496717 5.366829 4.664370 7.218784 1.574666 0.000000 4.076684 5.649996 2.499044 2.524407 7.203512 4.633548 2.542050 2.975177 0.000000 3.983270 5.897879 2.933197 3.071504 6.041486 4.688040 1.544342 2.570280 1.540284 0.000000 5.136018 7.108791 1.483913 3.855009 7.098929 6.043139 2.923906 2.468396 1.540680 2.513254 0.000000 7.838724 9.435457 2.515296 6.818477 3.782830 8.607270 2.607356 1.562855 4.422005 3.968497 3.848611 0.000000 6.032969 7.668981 3.862908 5.490170 3.614745 6.661440 1.530494 2.562954 3.918347 2.562061 4.350514 3.031642 0.000000 7.350310 9.031618 4.258394 6.821455 2.256589 8.070270 2.490708 2.808253 5.000590 3.800873 5.092343 2.539123 1.411030 0.000000 8.183797 9.861067 3.835106 7.445604 2.286407 8.967910 2.954837 2.516459 5.280128 4.408550 4.983658 1.508999 2.551951 1.436498 0.000000 2.987154 4.983734 3.852252 1.467296 8.531858 3.671603 3.930529 4.396261 1.547427 2.566634 2.525746 5.903364 5.127553 6.316172 6.712344 0.000000 7.495897 9.308282 1.480613 6.251525 6.601138 8.424998 3.858218 2.497426 3.803610 4.348292 2.432203 2.916921 5.054054 5.145887 4.365551 4.950346 0.000000 8.255300 9.955929 5.666781 7.964896 1.402009 8.978232 3.842639 4.199795 6.334947 5.024224 6.481217 3.752256 2.496089 1.425474 2.335667 7.572794 6.471976 0.000000 5.715111 7.314646 5.094043 5.538210 4.187705 6.236576 2.641300 3.882472 4.577133 3.066269 5.314733 4.433323 1.409332 2.397737 3.774443 5.501267 6.357665 2.822020 0.000000 9.411769 11.130702 5.133787 8.797166 1.416087 10.236611 4.308611 3.860142 6.666737 5.741473 6.321789 2.677621 3.639137 2.264050 1.392755 8.081228 5.452397 2.300581 4.620400 0.000000 8.045758 9.696197 6.592813 8.016138 2.591091 8.682639 4.436720 5.143909 6.784821 5.326853 7.187652 4.984960 2.913779 2.463416 3.671932 7.850939 7.557534 1.414817 2.497141 3.700087 0.000000 6.828812 8.417742 6.314089 6.888002 3.779997 7.361599 3.927419 4.974497 5.998060 4.480748 6.652396 5.216783 2.467824 2.767146 4.188547 6.900205 7.469871 2.406381 1.431513 4.628319 1.413409 0.000000 3.595421 2.510047 5.610907 1.468179 9.625786 2.335105 5.065487 6.044971 3.253709 3.866665 4.641426 7.347643 6.058981 7.383271 7.996392 2.597973 6.872575 8.520735 6.088054 9.348132 8.556322 7.416795 0.000000 1.255258 3.577907 6.061203 1.390780 9.475893 1.436512 5.222166 6.183088 3.608988 3.715454 4.890010 7.656722 5.909051 7.284142 8.089178 2.513924 7.302910 8.271908 5.656322 9.377416 8.111351 6.870548 2.374100 0.000000 3.565814 1.252770 6.991688 2.367750 10.392170 1.396804 6.081200 7.238945 4.570795 4.842481 6.024081 8.533849 6.808218 8.192821 8.997115 3.798424 8.307045 9.175409 6.523759 10.296165 8.979485 7.710234 1.543598 2.368177 0.000000 6.028037 6.748711 2.691782 4.659777 5.054003 6.204210 1.112994 2.155329 2.762258 2.163311 3.268061 2.801757 2.154396 2.951698 3.269125 4.215985 4.049384 4.258358 3.160587 4.587354 4.872597 4.392456 4.891280 5.532752 5.956738 0.000000 6.143706 8.679592 2.159391 5.583482 4.674239 7.380467 2.187732 1.124140 3.355718 2.813097 2.724891 2.181961 2.799602 2.978410 2.788285 4.542020 2.833693 4.215913 3.964316 3.971352 5.098350 4.954011 6.486575 6.219782 7.603166 3.074588 0.000000 4.769451 5.323662 2.707720 2.788076 7.433165 4.796158 2.784444 3.330948 1.110495 2.170414 2.143355 4.549014 4.205195 5.249265 5.468289 2.185693 4.012794 6.597145 4.895630 6.854948 7.077247 6.311324 2.981254 4.046848 4.404847 2.539551 4.000042 0.000000 3.653611 5.062085 3.928826 2.759942 6.415130 3.941962 2.185666 3.532267 2.182675 1.106456 3.480254 4.782921 2.800717 4.185813 5.029411 2.826970 5.382042 5.251414 2.838555 6.305491 5.297348 4.238981 3.356625 3.221257 4.079485 2.506522 3.828182 2.509145 0.000000 3.607456 6.437634 3.371722 3.377110 6.082593 4.856789 2.182597 2.860693 2.178972 1.109547 2.802419 4.305277 2.805072 3.954975 4.614912 2.778409 4.611613 5.057781 3.144946 5.862887 5.284065 4.439677 4.468800 3.704024 5.301332 3.086526 2.646193 3.089959 1.776835 0.000000 5.601362 7.260988 2.106287 4.113558 8.074763 6.366102 3.928780 3.410635 2.181701 3.479996 1.107333 4.619132 5.403021 6.114027 5.889581 2.755298 2.572198 7.519627 6.368920 7.206110 8.261910 7.725051 4.753281 5.265296 6.222506 4.083613 3.719679 2.470993 4.331474 3.814782 0.000000 4.892158 7.613600 2.164787 4.133986 7.166117 6.227135 3.340350 2.757585 2.181085 2.790840 1.123768 4.184566 4.548641 5.246771 5.181579 2.741207 2.776454 6.552749 5.427371 6.447039 7.215733 6.693593 5.187994 4.925209 6.446891 3.972942 2.532638 3.077060 3.806730 2.615863 1.796095 0.000000 8.479776 10.322611 2.808247 7.519400 4.213789 9.415494 3.558454 2.202601 5.046858 4.766452 4.164413 1.104468 4.007264 3.394943 2.159044 6.456800 2.623582 4.450635 5.389285 2.929933 5.755482 6.105599 8.126865 8.374903 9.377099 3.824735 2.484801 5.247950 5.682142 4.967650 4.806005 4.360275 0.000000 8.240276 9.277517 2.672653 6.930434 4.309134 8.726753 2.906272 2.174831 4.555062 4.287532 4.086514 1.109900 3.494104 3.113504 2.174654 6.092124 3.092751 4.296387 4.863712 3.205070 5.494647 5.687595 7.245689 7.893532 8.474710 2.653562 3.085890 4.408974 4.991904 4.860212 4.702144 4.674843 1.781157 0.000000 3.740481 5.280379 4.102757 2.110088 9.344403 4.239614 4.723486 4.961245 2.187486 3.519698 2.717164 6.410067 6.044472 7.155677 7.391753 1.110554 4.976720 8.469744 6.532139 8.770114 8.842908 7.944481 2.876938 3.220741 4.182826 4.888374 5.160717 2.538503 3.849036 3.778996 2.478616 3.016346 6.854792 6.509847 0.000000 2.508575 5.638289 4.182922 2.069723 8.551030 3.920056 4.218427 4.560825 2.190024 2.802416 2.805801 6.120719 5.250677 6.402868 6.837665 1.105928 5.166239 7.588710 5.548832 8.154988 7.819835 6.875996 3.456220 2.540371 4.397573 4.752064 4.429473 3.103956 3.163552 2.555786 3.159410 2.555290 6.590027 6.493896 1.790674 0.000000 7.665730 9.270260 2.113322 6.260822 7.679397 8.497467 4.614460 3.435038 3.987785 4.868885 2.586694 3.948258 5.941729 6.157950 5.423880 4.926242 1.104524 7.514515 7.195472 6.524172 8.561418 8.384987 6.799477 7.400415 8.295272 4.687873 3.796696 4.089261 5.854546 5.185775 2.232761 3.027618 3.678259 3.950973 4.705419 5.223180 0.000000 8.424891 9.970298 2.137117 7.101859 6.278189 9.234033 4.204293 2.812679 4.606554 5.000990 3.390773 2.610432 5.251613 5.093981 4.078294 5.880801 1.101551 6.345997 6.631012 5.009095 7.550190 7.633589 7.602152 8.180295 9.034839 4.236227 3.303104 4.649924 5.981822 5.354664 3.544151 3.817955 2.132526 2.580911 5.934286 6.166345 1.777521 0.000000 7.561316 9.905053 2.181483 6.640632 6.608680 8.782619 4.266866 2.794324 4.275550 4.671463 2.820465 3.242766 5.292130 5.299438 4.515807 5.270622 1.119246 6.535367 6.551599 5.488677 7.616293 7.584941 7.451623 7.552731 8.829697 4.703436 2.674455 4.724305 5.765037 4.670307 3.059938 2.703009 2.725036 3.730656 5.345157 5.252064 1.798299 1.800351 0.000000 4.834492 6.356537 5.331685 4.758070 5.282236 5.217002 2.924516 4.334293 4.274553 2.801992 5.269877 5.151219 2.184664 3.408355 4.712844 4.951934 6.696038 3.916118 1.095248 5.662641 3.466494 2.177789 5.292005 4.733734 5.569140 3.388952 4.423783 4.604329 2.237855 2.887706 6.272903 5.388883 6.116479 5.518953 6.023346 5.009956 7.419756 7.100321 6.924956 0.000000 10.358322 12.082631 5.651610 9.686133 2.180168 11.218843 5.207634 4.536000 7.446868 6.650204 6.935731 3.170633 4.685592 3.336893 2.257799 8.883323 5.708114 3.322194 5.706819 1.088709 4.685342 5.691620 10.229976 10.325832 11.245260 5.427527 4.638315 7.607569 7.280859 6.772546 7.734164 7.056842 3.085324 3.593265 9.495531 8.960218 6.752885 5.106550 5.699900 6.742723 0.000000 10.328617 12.070435 7.069265 10.034615 1.017201 11.131368 5.719031 5.665497 8.211354 7.021277 8.101330 4.731411 4.559669 3.243514 3.260844 9.521897 7.529656 2.160083 4.974141 2.164495 2.981881 4.331324 10.588438 10.388695 11.304978 6.045423 5.626326 8.443877 7.355735 7.022098 9.075731 8.135380 5.062936 5.225686 10.348023 9.512389 8.613692 7.158161 7.491897 6.064593 2.550740 0.000000 8.917884 10.549381 7.660403 9.015721 2.977569 9.545649 5.531934 6.198134 7.868274 6.395748 8.269901 5.940200 4.008877 3.472794 4.543191 8.899579 8.576044 2.207565 3.486119 4.294751 1.095380 2.186512 9.544913 9.030013 9.879495 5.943243 6.107275 8.161605 6.319576 6.307703 9.347628 8.263506 6.644263 6.442432 9.907057 8.834568 9.599084 8.525084 8.594497 4.359248 5.157601 2.996725 0.000000 6.897944 8.391710 7.247381 7.188674 4.720676 7.328042 4.814276 5.961242 6.654846 5.131927 7.449357 6.294747 3.446712 3.863085 5.284135 7.386721 8.453883 3.402926 2.179711 5.674223 2.165017 1.096178 7.684711 6.982135 7.761159 5.251543 5.905034 6.975284 4.708083 5.035576 8.511373 7.458671 7.188343 6.745045 8.466531 7.325797 9.334964 8.670266 8.559445 2.477362 6.720794 5.141211 2.499950 0.000000 4.306679 2.859826 5.209745 2.155558 8.949570 3.087044 4.491684 5.565696 3.081732 3.553128 4.503555 6.726096 5.468207 6.743853 7.338432 2.981108 6.535051 7.875910 5.561786 8.668004 7.956050 6.880123 1.106193 3.137906 2.180745 4.123798 6.159024 2.523127 2.988268 4.372192 4.703097 5.213307 7.574630 6.513207 3.354766 3.939639 6.539700 7.137573 7.219887 4.857271 9.542104 9.905870 8.947560 7.208694 0.000000 4.294172 2.866722 5.896515 2.150398 10.420047 3.090488 5.773321 6.567712 3.700978 4.632024 4.874323 7.851454 6.910218 8.178778 8.654322 2.936994 7.015768 9.385048 7.071296 10.028314 9.517911 8.429623 1.107249 3.131825 2.185654 5.529168 7.048507 3.314915 4.293469 5.244784 4.729337 5.478161 8.551671 7.676024 2.779759 3.853615 6.767614 7.757014 7.641718 6.330910 10.850106 11.402518 10.529707 8.747092 1.791320 0.000000 2.710819 2.747452 8.024357 3.222810 10.784869 1.019873 6.843237 8.029064 5.560319 5.467314 6.954972 9.408218 7.267180 8.673772 9.662965 4.588787 9.339697 9.473023 6.676327 10.884533 9.041820 7.673157 3.329019 2.155697 2.148922 7.019736 8.122488 5.774237 4.668378 5.524335 7.318036 7.057004 10.230022 9.573067 5.174619 4.691342 9.448137 10.153996 9.645643 5.609137 11.895209 11.630455 9.831314 7.498519 4.030495 4.033483 0.000000 C19H22N4O2 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 0 316.2288999999998 AuxInfo=1/0/N:17,22,19,21,10,12,20,11,16,23,9,15,13,7,18,8,25,14,24,5,6,3,4,2,1/CRV:2.3,3.3,4.3,7.3,12.3,13.3,15.3,17.3,18.3,19.3,24.1,25.1/rA:47O1O1NNNNCCCCCCC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s7s9;s3s9;s8;s7;s13;s12s14;s4s9;s3;s5s14;s13;s5s15;s18;s19s21;s4;s1s4s6;s2s6s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s17;s17;s19;s20;s5;s21;s22;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3598684 0.1201072 0.0982832 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= 18915 NPrTT= 96732 LenC2= 16025 LenP2D= 50144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.29D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 283 283 284 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1104.80736951213 -1104.55739834905 0.249971163080 -1105.12616219965 -0.568763850608 -1105.24229065682 -0.116128457166 -1105.25947425476 -0.017183597936 -1105.27827763117 -0.018803376412 -1105.27937724777 -0.001099616605 -1105.27942247316 -0.000045225389 -1105.27943324248 -0.000010769314 -1105.27962987741 -0.000196634935 -1105.27963989866 -0.000010021251 -1105.27963284551 0.000007053153 -1105.27964136434 -0.000008518828 -1105.27964168106 -0.000000316719 -1105.27964168699 -0.000000005934 -1105.27964168736 -0.000000000366 -1105.27964168750 -0.000000000147 -1105.27964168796 -0.000000000453 -1105.27964169 18 1.099938100781e+03 -6.884161874245e+03 2.524018562101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 402653184 MDV= 402474587 LenX= 402474587 LenY= 402387710 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652416 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= 740000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 4.52D+02 1.26D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.61D+02 2.93D+00. 144 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 6.50D-01 6.47D-02. 142 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.23D-04 1.31D-03. 99 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 4.09D-08 1.46D-05. 11 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 4.35D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.17D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 687 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.848 13.180 251.288 4.655 -11.647 162.857 469.032 42.909 444.946 18.965 -40.543 334.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9971S Sun Jul 2 03:57:43 2017 -18.76404 -18.75166 -14.05626 -14.04932 -14.03959 -13.99293 -10.04305 -10.03238 -9.96630 -9.94607 -9.93224 -9.93038 -9.92832 -9.92402 -9.91279 -9.91190 -9.90640 -9.90256 -9.90107 -9.90017 -9.89640 -9.89502 -9.89448 -9.88966 -9.88708 -0.99276 -0.96678 -0.90639 -0.89093 -0.84923 -0.84402 -0.77048 -0.74260 -0.73365 -0.70369 -0.68892 -0.66961 -0.65696 -0.64818 -0.62936 -0.60926 -0.58297 -0.57871 -0.56029 -0.54333 -0.53557 -0.52688 -0.50663 -0.48804 -0.48701 -0.47180 -0.46294 -0.44269 -0.43338 -0.43173 -0.42195 -0.42057 -0.41481 -0.40945 -0.39696 -0.38980 -0.38667 -0.38083 -0.37787 -0.37413 -0.36803 -0.36712 -0.36383 -0.36105 -0.35223 -0.34603 -0.33743 -0.33301 -0.33224 -0.32158 -0.31458 -0.30425 -0.29743 -0.29476 -0.28034 -0.27379 -0.26496 -0.25412 -0.24608 -0.23191 -0.22180 -0.21990 -0.19609 -0.17260 -0.16807 -0.06159 -0.03857 -0.00659 0.00215 0.02798 0.04713 0.05195 0.06565 0.07205 0.07295 0.08147 0.08772 0.09259 0.09803 0.10340 0.11113 0.11531 0.11765 0.12214 0.12510 0.13356 0.13471 0.13776 0.13888 0.14853 0.15062 0.15191 0.15479 0.16428 0.16781 0.17013 0.17712 0.17863 0.18161 0.19049 0.19237 0.20096 0.20612 0.20638 0.21093 0.21798 0.22569 0.22815 0.23225 0.23439 0.23871 0.24503 0.25256 0.25980 0.26204 0.26783 0.27392 0.27489 0.28275 0.28627 0.29231 0.29568 0.29771 0.31052 0.31876 0.32275 0.32794 0.32923 0.33519 0.34012 0.34602 0.34940 0.35492 0.35983 0.36605 0.36836 0.37074 0.37333 0.37511 0.38051 0.39016 0.39463 0.40125 0.40831 0.41232 0.41487 0.42348 0.43038 0.43451 0.43837 0.44866 0.45802 0.46672 0.47488 0.48158 0.48596 0.49090 0.49702 0.50377 0.51507 0.52375 0.53184 0.54292 0.54628 0.55573 0.56178 0.57812 0.58127 0.58272 0.58722 0.60448 0.60764 0.61366 0.62859 0.63962 0.66277 0.67507 0.68695 0.70146 0.70472 0.71177 0.72843 0.75196 0.76103 0.77779 0.78365 0.78757 0.80321 0.81785 0.82059 0.82525 0.83051 0.84707 0.85832 0.86614 0.87718 0.88774 0.89221 0.90489 0.92486 0.93943 0.94161 0.95503 0.96210 0.97393 0.98286 0.99483 1.00560 1.01127 1.02809 1.03255 1.06672 1.07443 1.08157 1.09320 1.10282 1.10766 1.12033 1.12880 1.13849 1.16769 1.17028 1.18088 1.19058 1.19812 1.20504 1.22001 1.24059 1.26205 1.27549 1.28970 1.31052 1.33162 1.37674 1.40304 1.45298 1.47355 1.48118 1.48708 1.55785 1.60260 1.63679 1.66194 1.68047 22.33315 22.35732 22.40903 22.50884 22.52725 22.55205 22.57038 22.58679 22.59943 22.61946 22.63169 22.64614 22.67560 22.69652 22.71164 22.71559 22.75280 22.78437 22.83193 31.44422 31.48166 31.49718 31.57440 41.52696 41.54147 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 O O N N N N 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 -0.245123 -0.205875 -0.087330 -0.153902 -0.404710 -0.412612 -0.161107 -0.059255 0.004207 -0.521338 -0.469359 -0.625032 0.374812 -0.216940 0.369770 -0.437828 -0.650190 0.230581 -0.455605 -0.453740 -0.372640 -0.215759 -0.458063 0.241079 0.164610 0.243030 0.210427 0.230109 0.216341 0.225133 0.210375 0.180744 0.223802 0.235503 0.219763 0.253695 0.218871 0.246807 0.192734 0.226181 0.263704 0.302686 0.227166 0.215515 0.264825 0.261932 0.352007 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 N N N C C C C C C C C C C C C C C C C C C C -0.245123 -0.205875 -0.087330 -0.153902 -0.102023 -0.060605 0.081923 0.151172 0.234316 -0.079864 -0.078240 -0.165726 0.374812 -0.216940 0.369770 0.035629 0.008222 0.230581 -0.229425 -0.190036 -0.145475 -0.000244 0.068695 0.241079 0.164610 0.00000 1.58893646e+00 1.13189686e+00 -6.18458734e-02 2.73848462e+02 1.31795445e+01 2.51288236e+02 4.65488078e+00 -1.16466453e+01 1.62856652e+02 -6.2833 -2.8389 -1.4043 -1.1127 -0.7109 8.3900 16.6687 26.5646 31.9330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6122 26.5122 31.8733 55.9655 75.4622 107.5920 131.5658 139.8772 160.7059 182.6659 197.2038 209.7243 220.9670 241.6802 252.8760 282.8326 287.1449 307.9683 328.8666 343.5237 371.8854 380.9313 413.0369 442.8468 459.2775 472.6096 494.1575 506.7701 510.8681 539.0695 547.8292 559.4778 582.2946 598.1686 600.8568 612.4870 625.6138 655.8591 669.0711 713.1002 732.2830 738.5726 753.0151 774.5861 786.3980 804.6602 809.6224 833.7847 869.3940 876.7100 878.2123 891.2243 899.1672 936.9440 952.9404 981.8271 992.5062 994.3733 1034.1773 1042.0790 1045.5834 1051.4048 1075.4460 1091.4197 1097.7826 1103.5887 1115.1792 1120.1110 1128.0732 1147.7516 1151.1279 1164.5017 1175.0425 1188.1303 1203.1324 1222.7153 1226.0686 1236.0793 1237.9565 1251.1521 1267.5523 1274.2784 1278.8692 1283.3269 1291.9537 1294.6518 1302.1577 1308.0355 1324.7433 1328.4886 1342.7462 1351.3925 1356.9667 1371.3788 1377.9687 1400.0537 1408.1083 1418.5871 1433.9790 1451.8891 1458.0869 1460.9082 1462.8377 1467.2628 1471.7736 1479.5832 1488.7295 1503.5128 1567.5552 1619.1819 1627.9971 1684.1252 1710.9862 2815.8957 2826.9395 2864.2785 2939.9144 2957.6387 2965.8942 2966.0254 2974.0957 2989.3294 3008.2701 3034.1961 3035.6955 3040.3125 3044.3483 3051.1641 3092.8637 3124.3308 3140.6540 3157.1751 3217.8985 3594.2831 3613.9966 7.3528 6.8092 6.0692 4.7821 3.6001 4.8409 3.0312 2.7057 4.5733 6.4575 3.6618 2.0497 2.8876 3.5667 2.8762 2.4776 2.3120 3.1521 2.9048 5.2693 2.9162 6.3351 2.6300 3.6630 3.1022 3.1441 1.6098 2.5215 2.8206 2.2046 3.4251 4.8539 4.2536 4.0505 4.8440 3.2853 3.5355 1.3474 7.0611 7.7443 4.9195 4.0260 1.6314 1.9970 2.2322 2.4503 3.2709 4.5628 2.1488 3.0631 1.6830 1.4885 2.7970 2.1034 1.3221 1.8045 2.2283 3.0296 2.5179 2.1310 2.8149 2.8715 2.3419 1.8850 2.4321 2.2102 1.9651 2.1501 2.5722 1.7301 1.6957 1.4006 1.2464 1.7342 1.5106 1.9282 1.7821 1.5582 1.6776 1.6988 1.6136 2.3345 1.9214 1.5941 1.4806 1.6932 1.6624 1.7006 1.4864 1.3737 1.5273 2.1407 1.5155 1.4113 1.4606 2.3188 2.5006 3.8553 1.1724 2.9350 1.1580 1.0931 1.1877 1.1499 1.1073 1.0729 1.0645 3.2292 6.8874 7.3569 8.2528 7.7231 12.0059 1.0730 1.0760 1.0573 1.0813 1.0665 1.0700 1.0699 1.0670 1.0589 1.0879 1.0772 1.0982 1.1035 1.0945 1.0962 1.0985 1.0855 1.0916 1.0982 1.0982 1.0804 1.0808 0.0012 0.0028 0.0036 0.0088 0.0121 0.0330 0.0309 0.0312 0.0696 0.1269 0.0839 0.0531 0.0831 0.1227 0.1084 0.1168 0.1123 0.1761 0.1851 0.3664 0.2376 0.5416 0.2643 0.4232 0.3855 0.4138 0.2316 0.3815 0.4337 0.3775 0.6056 0.8952 0.8498 0.8539 1.0304 0.7261 0.8153 0.3415 1.8624 2.3203 1.5543 1.2939 0.5450 0.7059 0.8133 0.9348 1.2632 1.8689 0.9569 1.3872 0.7648 0.6966 1.3324 1.0879 0.7074 1.0249 1.2933 1.7650 1.5866 1.3634 1.8131 1.8703 1.5959 1.3229 1.7269 1.5860 1.4399 1.5894 1.9286 1.3428 1.3239 1.1190 1.0140 1.4423 1.2883 1.6984 1.5784 1.4027 1.5148 1.5668 1.5275 2.2334 1.8514 1.5468 1.4561 1.6721 1.6608 1.7143 1.5369 1.4284 1.6224 2.3034 1.6442 1.5638 1.6340 2.6779 2.9213 4.5711 1.4204 3.6453 1.4505 1.3745 1.4975 1.4586 1.4132 1.3839 1.3900 4.3010 9.9713 11.3642 12.8872 12.9060 20.7080 5.0129 5.0664 5.1106 5.5062 5.4968 5.5453 5.5453 5.5605 5.5753 5.8006 5.8428 5.9625 6.0096 5.9765 6.0125 6.1910 6.2428 6.3438 6.4494 6.6998 8.2232 8.3170 0.0636 0.8795 0.3219 0.9282 1.7183 1.2303 0.3387 1.3619 5.4959 4.0600 11.2355 1.4821 0.2302 5.5596 2.7756 0.8616 1.9351 1.2521 0.8090 16.2000 7.8138 13.0627 1.3599 1.1552 0.5673 1.9453 68.6151 17.8970 25.6905 11.9905 3.9633 2.5408 8.1624 4.5167 9.3656 3.3443 6.3255 98.4131 6.8252 56.1891 1.8204 3.6204 68.6037 35.6058 3.5912 4.1978 5.2933 3.8525 2.9356 8.5310 1.1924 5.2374 21.8630 0.6896 1.2642 8.2914 1.6506 3.0870 26.4110 14.2302 47.7356 0.5522 6.6860 28.8245 14.9348 8.6202 28.0119 48.6829 16.9013 10.1319 6.1303 3.7681 1.7428 11.5720 9.3299 27.2331 2.4921 4.6232 71.4628 13.0377 23.2254 55.2416 36.2850 7.2429 22.9843 32.4741 21.1490 16.4386 16.9296 1.4140 21.4963 26.4022 13.1769 4.2986 0.3539 87.1066 3.7418 9.0163 2.5129 17.7730 37.3755 18.0556 1.1234 23.8935 15.5223 6.9583 26.3715 1.3638 3.4219 12.0033 6.5678 690.3076 169.8172 42.5871 74.5813 147.0079 11.9072 49.9931 19.0008 22.0784 29.2847 23.7763 53.4001 40.3499 37.7101 11.6870 37.4558 18.9847 31.8805 2.0581 25.0607 30.7382 1.8394 72.6839 63.4021 8 8 7 7 7 7 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 0.05 -0.21 -0.08 -0.26 0.28 -0.03 -0.02 -0.04 -0.05 -0.02 -0.03 0.01 0.07 0.06 -0.01 -0.10 0.03 -0.08 0.03 -0.05 0.02 0.01 -0.02 -0.03 0.01 -0.08 0.03 0.04 -0.06 0.05 0.00 -0.05 -0.02 -0.01 -0.01 -0.07 0.06 -0.02 0.06 0.06 0.01 0.02 0.02 0.01 -0.04 0.03 -0.09 0.06 -0.04 -0.02 -0.10 0.08 0.03 0.05 0.09 -0.02 0.12 0.03 0.05 -0.06 0.12 0.04 0.11 0.12 0.01 0.15 -0.11 0.12 0.03 -0.01 -0.09 -0.05 -0.17 0.16 -0.03 0.01 -0.09 0.02 0.04 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