Gaussian 09 GINC-KIMIK2029 CBGUSER 000207085 EM64L-G09RevD.01 9-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 310.2408999999998 0 1 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,6,7,9,10,17,8,4,15,16,13,14,5,11,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:48OO1NCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s3s5;s3s6;s3s7;;s1s2s11;s11;s11;s13;s14;s15s16;s13;s14;s15;s16;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19213.inp" -scrdir="/scratch/" chk=000207085.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 000207085 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 5 12 12 8 9 10 5 6 7 26 8 27 9 28 29 10 30 31 32 33 34 35 36 37 12 13 14 38 15 18 16 19 17 20 17 21 39 40 22 41 23 42 24 43 25 44 24 45 25 46 47 48 1.4689 1.3743 1.2062 1.5 1.5033 1.503 1.5475 1.544 1.543 1.1119 1.5451 1.1072 1.5485 1.1037 1.1033 1.5478 1.1054 1.1021 1.1129 1.1078 1.1082 1.1086 1.1082 1.1086 1.5276 1.5108 1.5114 1.1254 1.4094 1.3995 1.4095 1.3995 1.5033 1.4006 1.5031 1.4007 1.1218 1.1082 1.3979 1.0892 1.3978 1.0893 1.3978 1.0883 1.3978 1.0883 1.3982 1.0882 1.3982 1.0882 1.089 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 9 5 5 5 6 6 7 1 1 1 4 4 8 4 4 4 9 9 28 4 4 4 10 10 30 3 3 3 5 5 32 3 3 3 6 6 34 3 3 3 7 7 36 12 12 12 13 13 14 1 1 2 11 11 15 11 11 16 13 13 17 14 14 17 15 15 15 16 16 39 13 13 22 14 14 23 15 15 24 16 16 25 18 18 24 19 19 25 20 20 22 21 21 23 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 24 24 24 25 25 25 12 9 10 10 6 7 26 7 26 26 4 8 27 8 27 27 9 28 29 28 29 29 10 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 13 14 38 14 38 38 2 11 11 15 18 18 16 19 19 17 20 20 17 21 21 16 39 40 39 40 40 22 41 41 23 42 42 24 43 43 25 44 44 24 45 45 25 46 46 22 47 47 23 48 48 118.5975 108.7168 108.7207 108.7003 106.8851 108.9622 110.0234 109.2649 110.9965 110.6152 110.2731 103.5106 107.1843 109.5925 112.15 113.735 108.8415 109.8692 110.6244 110.6662 110.904 105.9175 108.9985 109.5353 110.3591 110.4593 110.9359 106.5286 111.1297 108.9803 108.8121 110.1029 111.1253 106.5587 111.8408 108.3658 108.0186 111.0259 110.9235 106.4559 111.7046 108.1923 108.1533 111.0645 110.9043 106.625 108.8716 108.288 108.6192 112.0652 109.4723 109.4549 122.3556 107.507 130.137 119.4536 120.4545 120.0918 119.4445 120.4359 120.1196 119.3793 119.5818 121.032 119.3802 119.5498 121.0632 112.0861 108.0807 111.1959 108.1874 111.2036 105.7906 119.9536 120.226 119.8201 119.9473 120.18 119.8726 120.0616 120.1188 119.8196 120.074 120.1056 119.8204 120.0435 119.8863 120.0702 120.0342 119.9039 120.0618 120.2676 119.7857 119.9467 120.2748 119.7809 119.9443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D155 12 12 12 5 5 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 6 6 6 7 7 7 26 26 26 5 5 5 7 7 7 26 26 26 5 5 5 6 6 6 26 26 26 1 1 1 4 4 4 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 13 13 14 14 38 38 12 12 14 14 38 38 12 12 13 13 38 38 11 11 18 18 11 11 15 15 11 11 19 19 11 11 16 16 13 13 13 20 20 20 13 13 17 17 14 14 14 21 21 21 14 14 17 17 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 18 18 45 45 19 19 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 17 17 20 20 20 20 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 4 8 27 2 11 5 32 33 5 32 33 6 34 35 6 34 35 7 36 37 7 36 37 1 8 27 1 8 27 1 8 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 1 2 1 2 1 2 15 18 15 18 15 18 16 19 16 19 16 19 17 20 17 20 22 41 22 41 17 21 17 21 23 42 23 42 16 39 40 16 39 40 24 43 24 43 15 39 40 15 39 40 25 44 25 44 24 45 24 45 25 46 25 46 22 47 22 47 23 48 23 48 20 47 20 47 21 48 21 48 73.8707 -168.9743 -48.4694 0.3971 -179.4078 -56.5685 -178.0745 66.1045 61.6117 -59.8943 -175.7152 60.1881 -62.5188 -177.4713 -58.005 179.288 64.3356 -57.9029 179.5489 64.418 60.2878 -62.2604 -177.3913 175.4366 62.1185 -65.1953 57.4751 -55.843 176.8432 -63.9553 -177.2733 55.4129 -58.5075 -179.8281 63.5825 59.2557 -62.0649 -178.6544 -178.4926 60.1868 -56.4026 59.3444 -61.6143 -178.5924 -57.1061 -178.0648 64.957 -179.5864 59.4549 -57.5233 -121.8306 -0.9832 116.8415 -4.1993 116.6481 -125.5272 122.2198 -116.9327 0.8919 -1.3719 119.8076 -122.0365 119.4604 -119.3601 -1.2042 -123.2922 -2.1127 116.0432 -2.4967 118.394 -123.2267 117.8952 -121.2142 -2.8349 -124.2105 -3.3198 115.0595 -122.928 57.2875 114.993 -64.7915 -3.7904 176.4251 -87.7193 92.3911 32.0418 -147.8478 153.6773 -26.2123 87.9902 -91.9915 -32.1116 147.9066 -153.7571 26.2611 1.1172 -179.8316 -178.9928 0.0585 179.9299 -0.2321 0.041 179.879 -0.9875 179.9469 178.9944 -0.0712 179.9649 0.026 -0.0167 -179.9556 -34.266 84.8656 -159.436 146.6969 -94.1715 21.5269 -0.1208 179.9792 178.9144 -0.9856 34.1927 -84.8762 159.3584 -146.7563 94.1748 -21.5906 0.1164 -179.9294 -178.933 1.0212 -0.0784 179.9093 -179.9171 0.0706 0.0598 179.9924 179.9988 -0.0685 0.0841 -179.9246 179.9844 -0.0243 -0.0742 179.9749 179.9715 0.0206 0.016 -179.9752 -179.9716 0.0371 -0.0145 179.9363 -179.9471 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 98497 LenC2= 16763 LenP2D= 52494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.28D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00369 0.00555 0.00577 0.00880 0.01019 0.01104 0.01275 0.01435 0.01591 0.01640 0.01690 0.02097 0.02097 0.02101 0.02101 0.02105 0.02105 0.02113 0.02113 0.02114 0.02114 0.02115 0.02116 0.02119 0.02198 0.02461 0.02714 0.03399 0.03619 0.03968 0.04143 0.04291 0.04362 0.04491 0.04671 0.04846 0.05087 0.05271 0.05549 0.05667 0.05713 0.06231 0.06617 0.06807 0.06855 0.06957 0.07535 0.07608 0.07663 0.07983 0.08186 0.08497 0.08707 0.09187 0.09218 0.09281 0.09504 0.09944 0.10786 0.11273 0.13038 0.14028 0.14717 0.15972 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.17758 0.18310 0.19084 0.21998 0.22000 0.22149 0.22609 0.22846 0.23523 0.23968 0.24552 0.24632 0.24785 0.24963 0.25247 0.26199 0.26355 0.27085 0.27338 0.29197 0.29509 0.29799 0.30098 0.30762 0.30864 0.31048 0.31091 0.31361 0.31897 0.32190 0.32429 0.32724 0.32729 0.32749 0.32786 0.32791 0.32804 0.32849 0.33080 0.33253 0.33294 0.33439 0.33487 0.34899 0.34917 0.34924 0.34940 0.35002 0.35014 0.35022 0.35037 0.37233 0.38391 0.41078 0.41670 0.41705 0.44177 0.44837 0.45679 0.45774 0.45817 0.45871 0.45964 0.46583 0.51075 0.90455 RFO step: Lambda=-2.84026955D-07. 1 2 0.00123577 0.00000086 0.00000123 0.00000113 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 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 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 D155 2.84387 2.63782 2.36569 2.81735 2.82729 2.82847 2.92362 2.94017 2.93376 2.08519 2.94915 2.08861 2.97707 2.08988 2.09201 2.97239 2.08702 2.09017 2.08713 2.08704 2.08846 2.08739 2.08792 2.08778 2.91427 2.88721 2.89602 2.08460 2.68222 2.67259 2.68401 2.67314 2.87659 2.67360 2.87719 2.67403 2.09730 2.08846 2.66892 2.07285 2.66870 2.07289 2.67003 2.07257 2.67010 2.07259 2.67219 2.07027 2.67229 2.07023 2.07072 2.07067 2.04037 1.90565 1.90921 1.90869 1.86579 1.92245 1.91181 1.90679 1.92426 1.93165 1.92937 1.87217 1.86847 1.89781 1.91923 1.97628 1.88703 1.90358 1.92372 1.94086 1.94046 1.86821 1.88893 1.91812 1.90172 1.94024 1.94063 1.87403 1.94625 1.89993 1.89173 1.90652 1.93321 1.88490 1.94315 1.88322 1.87964 1.93950 1.93992 1.87552 1.94386 1.88015 1.87809 1.94318 1.93836 1.87714 1.92798 1.88892 1.85921 1.95011 1.92219 1.91293 2.16066 1.92115 2.20130 2.08463 2.10384 2.09470 2.08142 2.10641 2.09527 2.08399 2.07859 2.12061 2.08463 2.07734 2.12121 1.95908 1.88627 1.92950 1.89170 1.92785 1.86616 2.10433 2.08547 2.09339 2.10402 2.08533 2.09383 2.10956 2.08260 2.09102 2.11026 2.08199 2.09094 2.08740 2.09669 2.09908 2.08769 2.09663 2.09885 2.09174 2.09472 2.09670 2.09173 2.09431 2.09712 1.48062 -2.73599 -0.60959 0.02784 -3.10145 -1.03465 -3.13927 1.09782 1.05348 -1.05115 -3.09724 1.01884 -1.11381 -3.13354 -1.06961 3.08092 1.06120 -1.05604 3.09151 1.07224 1.03021 -1.10542 -3.12469 3.11501 1.06412 -1.10878 1.04522 -1.00566 3.10462 -1.08332 -3.13421 0.97607 -1.07078 3.09974 1.05349 1.00917 -1.10349 3.13345 3.13560 1.02294 -1.02331 0.99673 -1.12506 3.10915 -1.04774 3.11365 1.06468 3.11348 0.99169 -1.05729 -2.10675 -0.00599 2.06805 -0.01983 2.08092 -2.12822 2.11897 -2.06346 0.01058 0.04033 2.14011 -2.05520 2.12967 -2.05373 0.03415 -2.07358 0.02620 2.11407 0.02740 2.12626 -2.06559 2.13549 -2.04883 0.04250 -2.06073 0.03814 2.12947 -2.25725 0.89700 1.88588 -1.24305 -0.16984 2.98441 -1.51960 1.61554 0.58425 -2.56379 2.71460 -0.43344 1.53908 -1.58814 -0.58743 2.56854 -2.72309 0.43288 -0.00143 3.13855 -3.13660 0.00338 -3.13053 0.01183 0.00457 -3.13626 0.00816 -3.13385 3.13547 -0.00654 3.12563 -0.02092 -0.00148 3.13517 -0.58251 1.50265 -2.74367 2.56073 -1.63729 0.39958 -0.01035 3.13178 3.12960 -0.01145 0.57837 -1.50362 2.74044 -2.56279 1.63841 -0.40072 0.01213 -3.12938 -3.12989 0.01178 -0.00564 -3.14103 3.13519 -0.00021 0.00406 3.13876 -3.13256 0.00214 0.00934 -3.13996 -3.13279 0.00109 -0.00964 3.13958 3.13187 -0.00210 -0.00127 -3.13515 3.13411 0.00024 0.00144 3.13540 -3.13325 0.00070 -0.00006 0.00013 -0.00003 0.00007 0.00011 0.00008 0.00004 -0.00001 0.00004 -0.00002 -0.00004 0.00001 -0.00007 0.00000 0.00001 -0.00008 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00003 0.00004 -0.00002 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 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-0.00005 0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00002 0.00011 -0.00022 0.00087 0.00111 -0.00013 -0.00034 -0.00032 -0.00045 -0.00065 -0.00063 -0.00094 -0.00094 -0.00076 -0.00074 -0.00073 -0.00056 -0.00011 -0.00025 -0.00010 -0.00029 -0.00044 -0.00028 -0.00003 -0.00021 0.00028 -0.00019 -0.00036 0.00013 -0.00013 -0.00031 0.00018 -0.00089 -0.00092 -0.00090 -0.00092 -0.00094 -0.00093 -0.00080 -0.00083 -0.00081 -0.00010 -0.00017 -0.00002 -0.00005 -0.00012 0.00003 -0.00016 -0.00023 -0.00008 0.00024 0.00040 0.00049 0.00061 0.00078 0.00087 0.00030 0.00047 0.00056 0.00120 0.00107 0.00104 0.00127 0.00113 0.00110 0.00120 0.00107 0.00104 0.00040 0.00033 0.00056 0.00049 0.00042 0.00065 0.00037 0.00030 0.00053 0.00053 0.00078 0.00053 0.00079 0.00070 0.00095 0.00017 0.00057 0.00009 0.00050 0.00030 0.00071 0.00005 -0.00027 -0.00005 -0.00037 -0.00035 -0.00067 0.00009 0.00027 -0.00031 -0.00014 -0.00025 -0.00017 0.00016 0.00024 -0.00013 -0.00029 0.00019 0.00003 0.00018 0.00026 -0.00013 -0.00005 -0.00030 -0.00034 -0.00045 -0.00048 -0.00052 -0.00063 0.00001 -0.00009 0.00020 0.00010 0.00031 0.00042 0.00049 0.00048 0.00059 0.00066 0.00009 0.00007 -0.00008 -0.00009 -0.00005 -0.00004 -0.00014 -0.00013 0.00013 0.00015 0.00005 0.00007 0.00009 -0.00001 0.00019 0.00009 -0.00009 -0.00005 -0.00008 -0.00004 -0.00007 0.00003 -0.00008 0.00002 -0.00002 -0.00006 -0.00004 -0.00008 2.84369 2.63818 2.36557 2.81770 2.82771 2.82879 2.92370 2.94004 2.93387 2.08514 2.94908 2.08864 2.97676 2.08989 2.09206 2.97203 2.08699 2.09027 2.08713 2.08703 2.08846 2.08745 2.08791 2.08779 2.91463 2.88709 2.89622 2.08452 2.68228 2.67262 2.68409 2.67309 2.87659 2.67355 2.87717 2.67399 2.09726 2.08849 2.66895 2.07287 2.66876 2.07290 2.67007 2.07259 2.67015 2.07262 2.67218 2.07028 2.67228 2.07025 2.07073 2.07068 2.03973 1.90563 1.90915 1.90846 1.86567 1.92239 1.91180 1.90700 1.92423 1.93165 1.92972 1.87220 1.86856 1.89771 1.91922 1.97595 1.88713 1.90360 1.92369 1.94082 1.94042 1.86820 1.88909 1.91812 1.90165 1.94022 1.94066 1.87394 1.94637 1.89995 1.89151 1.90661 1.93311 1.88497 1.94314 1.88308 1.87971 1.93957 1.94003 1.87540 1.94381 1.88000 1.87793 1.94340 1.93848 1.87714 1.92815 1.88878 1.85892 1.95010 1.92240 1.91298 2.16066 1.92104 2.20141 2.08470 2.10382 2.09464 2.08130 2.10651 2.09529 2.08384 2.07860 2.12074 2.08461 2.07729 2.12128 1.95909 1.88617 1.92961 1.89172 1.92790 1.86607 2.10437 2.08548 2.09334 2.10402 2.08534 2.09381 2.10960 2.08255 2.09104 2.11031 2.08195 2.09093 2.08739 2.09668 2.09910 2.08769 2.09660 2.09887 2.09171 2.09475 2.09670 2.09170 2.09435 2.09711 1.48064 -2.73588 -0.60981 0.02871 -3.10034 -1.03478 -3.13961 1.09750 1.05303 -1.05180 -3.09787 1.01789 -1.11476 -3.13431 -1.07034 3.08019 1.06064 -1.05615 3.09126 1.07214 1.02992 -1.10586 -3.12497 3.11498 1.06392 -1.10850 1.04503 -1.00603 3.10474 -1.08346 -3.13452 0.97625 -1.07168 3.09882 1.05259 1.00825 -1.10443 3.13252 3.13480 1.02211 -1.02412 0.99663 -1.12523 3.10913 -1.04780 3.11353 1.06471 3.11332 0.99146 -1.05736 -2.10651 -0.00559 2.06854 -0.01922 2.08170 -2.12735 2.11927 -2.06299 0.01114 0.04153 2.14118 -2.05416 2.13094 -2.05260 0.03525 -2.07238 0.02727 2.11511 0.02780 2.12659 -2.06503 2.13598 -2.04841 0.04315 -2.06036 0.03844 2.13000 -2.25672 0.89778 1.88642 -1.24227 -0.16914 2.98537 -1.51943 1.61612 0.58434 -2.56330 2.71491 -0.43273 1.53913 -1.58840 -0.58748 2.56818 -2.72344 0.43221 -0.00134 3.13882 -3.13692 0.00324 -3.13078 0.01166 0.00473 -3.13601 0.00804 -3.13414 3.13566 -0.00652 3.12581 -0.02065 -0.00161 3.13511 -0.58281 1.50232 -2.74411 2.56025 -1.63781 0.39895 -0.01033 3.13170 3.12980 -0.01136 0.57868 -1.50320 2.74094 -2.56231 1.63900 -0.40006 0.01222 -3.12931 -3.12997 0.01169 -0.00569 -3.14107 3.13505 -0.00033 0.00419 3.13892 -3.13251 0.00222 0.00943 -3.13998 -3.13260 0.00118 -0.00973 3.13952 3.13179 -0.00214 -0.00134 -3.13511 3.13403 0.00026 0.00143 3.13534 -3.13329 0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000022 0.006427 0.001236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.581985e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 5 12 12 8 9 10 5 6 7 26 8 27 9 28 29 10 30 31 32 33 34 35 36 37 12 13 14 38 15 18 16 19 17 20 17 21 39 40 22 41 23 42 24 43 25 44 24 45 25 46 47 48 1.5049 1.3959 1.2519 1.4909 1.4961 1.4968 1.5471 1.5559 1.5525 1.1034 1.5606 1.1052 1.5754 1.1059 1.107 1.5729 1.1044 1.1061 1.1045 1.1044 1.1052 1.1046 1.1049 1.1048 1.5422 1.5278 1.5325 1.1031 1.4194 1.4143 1.4203 1.4146 1.5222 1.4148 1.5225 1.415 1.1098 1.1052 1.4123 1.0969 1.4122 1.0969 1.4129 1.0968 1.413 1.0968 1.4141 1.0955 1.4141 1.0955 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 8 8 9 5 5 5 6 6 7 1 1 1 4 4 8 4 4 4 9 9 28 4 4 4 10 10 30 3 3 3 5 5 32 3 3 3 6 6 34 3 3 3 7 7 36 12 12 12 13 13 14 1 1 2 11 11 15 11 11 16 13 13 17 14 14 17 15 15 15 16 16 39 13 13 22 14 14 23 15 15 24 16 16 25 18 18 24 19 19 25 20 20 22 21 21 23 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 24 24 24 25 25 25 12 9 10 10 6 7 26 7 26 26 4 8 27 8 27 27 9 28 29 28 29 29 10 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 13 14 38 14 38 38 2 11 11 15 18 18 16 19 19 17 20 20 17 21 21 16 39 40 39 40 40 22 41 41 23 42 42 24 43 43 25 44 44 24 45 45 25 46 46 22 47 47 23 48 48 116.9043 109.1855 109.3896 109.3598 106.9016 110.1485 109.5388 109.2509 110.252 110.6754 110.5449 107.2675 107.0556 108.7365 109.9638 113.2327 108.119 109.0671 110.2208 111.2032 111.1803 107.0406 108.2279 109.9002 108.9604 111.1676 111.19 107.3743 111.512 108.8579 108.3879 109.2355 110.7648 107.997 111.3345 107.9006 107.6953 111.125 111.1492 107.4593 111.3749 107.7244 107.6066 111.3362 111.0598 107.5523 110.4652 108.2272 106.5252 111.7332 110.1332 109.6026 123.7969 110.0739 126.125 119.4405 120.5412 120.0173 119.2565 120.6884 120.0499 119.4036 119.0945 121.5018 119.4406 119.0229 121.5365 112.247 108.0753 110.5522 108.3864 110.4577 106.9232 120.5693 119.4885 119.9422 120.5515 119.4806 119.9674 120.869 119.3242 119.8068 120.9091 119.2891 119.8018 119.599 120.1317 120.2684 119.6158 120.1279 120.2552 119.8478 120.0186 120.1321 119.8474 119.9951 120.1561 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 12 12 12 5 5 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 6 6 6 7 7 7 26 26 26 5 5 5 7 7 7 26 26 26 5 5 5 6 6 6 26 26 26 1 1 1 4 4 4 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 13 13 14 14 38 38 12 12 14 14 38 38 12 12 13 13 38 38 11 11 18 18 11 11 15 15 11 11 19 19 11 11 16 16 13 13 13 20 20 20 13 13 17 17 14 14 14 21 21 21 14 14 17 17 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 18 18 45 45 19 19 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 17 17 20 20 20 20 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 4 8 27 2 11 5 32 33 5 32 33 6 34 35 6 34 35 7 36 37 7 36 37 1 8 27 1 8 27 1 8 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 1 2 1 2 1 2 15 18 15 18 15 18 16 19 16 19 16 19 17 20 17 20 22 41 22 41 17 21 17 21 23 42 23 42 16 39 40 16 39 40 24 43 24 43 15 39 40 15 39 40 25 44 25 44 24 45 24 45 25 46 25 46 22 47 22 47 23 48 23 48 20 47 20 47 21 48 21 84.833 -156.7606 -34.9271 1.5951 -177.7001 -59.281 -179.867 62.9007 60.3597 -60.2263 -177.4586 58.3751 -63.8169 -179.5388 -61.284 176.524 60.8021 -60.5066 177.1307 61.435 59.0268 -63.3359 -179.0316 178.4768 60.9699 -63.5286 59.8868 -57.6201 177.8814 -62.0699 -179.5768 55.9247 -61.3514 177.6019 60.3607 57.8213 -63.2254 179.5334 179.6567 58.61 -58.6313 57.1082 -64.4613 178.1412 -60.0314 178.3992 61.0017 178.389 56.8195 -60.578 -120.7078 -0.3433 118.4904 -1.1364 119.228 -121.9383 121.4081 -118.2274 0.6063 2.3108 122.6195 -117.7541 122.0213 -117.6699 1.9564 -118.8076 1.5011 121.1275 1.5696 121.8255 -118.3497 122.3545 -117.3896 2.4352 -118.0709 2.185 122.0098 -129.3309 51.3942 108.0531 -71.2217 -9.7308 170.9943 -87.0665 92.5637 33.4753 -146.8945 155.5353 -24.8345 88.1827 -90.9934 -33.6571 147.1668 -156.0215 24.8024 -0.0821 179.8257 -179.7142 0.1936 -179.3661 0.6778 0.262 -179.6942 0.4678 -179.5564 179.6493 -0.3749 179.0851 -1.1985 -0.0845 179.6319 -33.3755 86.0957 -157.2004 146.719 -93.8098 22.894 -0.5929 179.4379 179.3129 -0.6563 33.1382 -86.151 157.0158 -146.837 93.8738 -22.9594 0.6951 -179.3003 -179.3296 0.675 -0.323 -179.9678 179.633 -0.0118 0.2326 179.8379 -179.4824 0.1229 0.5352 -179.9066 -179.4958 0.0625 -0.5523 179.8845 179.4431 -0.1202 -0.0729 -179.6306 179.5714 0.0137 0.0826 179.6451 -179.5222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,6,7,9,10,17,8,4,15,16,13,14,5,11,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:48OO1NCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s3s5;s3s6;s3s7;;s1s2s11;s11;s11;s13;s14;s15s16;s13;s14;s15;s16;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262238 0.000000 3.464876 5.175471 0.000000 2.475428 3.119458 2.607495 0.000000 1.468931 2.736341 2.511598 1.547486 0.000000 3.796733 4.343140 2.527798 1.544044 2.483304 0.000000 2.899768 4.044547 2.524988 1.543043 2.515458 2.517383 0.000000 2.367622 4.201424 1.499954 2.526985 1.545112 2.934441 2.907348 0.000000 4.194440 5.356722 1.503254 2.515228 2.879469 1.548530 2.933614 2.440642 0.000000 3.462708 5.148401 1.503024 2.516303 2.932731 2.912799 1.547826 2.440514 2.442883 0.000000 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9.065916 6.177383 7.014785 8.907855 9.900432 10.611612 10.210617 8.970250 8.346875 5.928328 5.190552 4.786668 7.919728 4.346646 7.094517 2.505849 9.369576 2.516555 9.028623 0.000000 0.3535898 0.1425459 0.1148256 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= 287 288 288 288 288 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 98497 LenC2= 16636 LenP2D= 51929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.63D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 288 288 288 288 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1055.52657966315 -1055.57103702176 -0.044457358609 -1055.80257456714 -0.231537545378 -1054.88674938858 0.915825178565 -1055.84037125247 -0.953621863898 -1055.93301720501 -0.092645952540 -1055.93398396470 -0.000966759689 -1055.93412536983 -0.000141405124 -1055.93415047805 -0.000025108220 -1055.93386127086 0.000289207182 -1055.93387833358 -0.000017062715 -1055.93387059813 0.000007735446 -1055.93387955416 -0.000008956027 -1055.93387985480 -0.000000300637 -1055.93387986036 -0.000000005562 -1055.93387986083 -0.000000000472 -1055.93387986087 -0.000000000034 -1055.93387986088 -0.000000000014 -1055.93387986 18 1.051506341173e+03 -6.819445676503e+03 2.531249632626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.02179685e-02 2.79261797e-01 1.60783560e-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 48 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001495855 -0.006469323 -0.016876540 0.015860347 0.019697487 0.065556431 0.000141907 -0.000561446 0.000594053 0.003042251 0.001488096 0.006220995 0.000916661 -0.000019297 0.001145990 0.002319193 0.005674920 0.008825606 0.009636734 0.004415205 -0.001734983 -0.013366456 -0.004177464 -0.002981590 -0.010792099 -0.004289779 -0.006432378 -0.008399928 -0.003664523 -0.008004739 -0.001118190 -0.005302157 -0.009988757 -0.009098923 -0.017871069 -0.055938614 0.002254200 0.002388807 -0.002277474 0.002157009 -0.002927407 -0.000614139 0.000357405 0.002899554 0.002730480 0.000778538 -0.000372934 0.004140846 0.000451763 0.005267823 0.014857838 -0.003924174 -0.002357467 -0.002792702 -0.004029629 -0.000120723 -0.003242750 0.002950428 0.000525114 0.001772547 0.002898522 0.001092788 0.001518001 -0.002785681 -0.010281918 -0.002147996 -0.004040197 0.005968041 -0.008148131 0.007302398 -0.007860592 0.004872076 0.005869699 0.010126677 -0.001654495 -0.005080485 -0.003184870 -0.002787388 -0.002431247 0.003102709 0.001114707 0.001341825 0.002237174 -0.000544620 0.001415067 -0.001583396 0.002134951 0.000286543 0.000760638 0.000633423 -0.000248411 0.002095154 0.002618892 -0.001138941 0.004250146 0.004714204 -0.001328493 0.002595379 -0.000010227 0.001218203 -0.000326841 -0.002502809 0.001762674 -0.001761202 -0.001227805 -0.000468414 -0.002510148 0.001378343 -0.001508968 -0.000906816 0.002237019 0.002410828 0.005238169 0.013740517 0.003324559 -0.001488107 -0.004831627 -0.001449890 -0.000640458 -0.001639931 -0.003838872 -0.000419159 -0.003152233 -0.003672349 -0.002238358 -0.002757892 0.004083906 0.002311726 0.002783966 0.004195167 0.000623963 0.003318601 -0.000559881 -0.005022172 -0.001008624 -0.001259186 0.003097264 -0.003935259 0.002850990 -0.003551633 0.001522350 0.002209452 0.004052425 -0.001198131 0.065556431 0.008854638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1055.94623426644 -1055.94642305154 -0.000188785094 -1055.94642361966 -0.000000568125 -1055.94614230628 0.000281313386 -1055.94615271651 -0.000010410231 -1055.94614894368 0.000003772822 -1055.94615345675 -0.000004513070 -1055.94615361166 -0.000000154902 -1055.94615361316 -0.000000001501 -1055.94615361365 -0.000000000490 -1055.94615361367 -0.000000000022 -1055.94615361370 -0.000000000033 -1055.94615361 12 1.050564041407e+03 -6.759410388871e+03 2.501838975816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805361 -18.759377 -13.989235 -10.028079 -9.955312 -9.928743 -9.920607 -9.918467 -9.917660 -9.915810 -9.915325 -9.915183 -9.913600 -9.908076 -9.906646 -9.906539 -9.905866 -9.904416 -9.904336 -9.904305 -9.903558 -9.902138 -9.901561 -9.896877 -9.890903 -1.005352 -0.929833 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0.224625 0.227848 0.231605 0.236466 0.240210 0.253845 0.256901 0.269728 0.270340 0.276213 0.279241 0.283220 0.286549 0.289724 0.290092 0.293452 0.300996 0.303379 0.307727 0.317258 0.322410 0.332305 0.333983 0.338002 0.341249 0.347150 0.353580 0.357621 0.358174 0.363792 0.368772 0.372618 0.375155 0.377245 0.379699 0.381249 0.383836 0.388429 0.395092 0.400143 0.401467 0.403905 0.408847 0.412842 0.422659 0.427095 0.431227 0.443337 0.448809 0.452549 0.464102 0.466483 0.468801 0.472308 0.479638 0.481024 0.499311 0.502919 0.509107 0.519122 0.522206 0.526956 0.532039 0.542449 0.550509 0.553951 0.565330 0.576756 0.588311 0.603887 0.622059 0.629949 0.633919 0.641564 0.667000 0.675852 0.693942 0.694948 0.702205 0.720874 0.730800 0.735433 0.746815 0.764409 0.789056 0.793776 0.813955 0.840091 0.848100 0.852328 0.859394 0.870421 0.891648 0.896242 0.909619 0.928628 0.935308 0.940525 0.941912 0.950535 0.974158 0.980112 0.990432 0.995258 1.003840 1.011518 1.030400 1.041199 1.050115 1.060250 1.067516 1.087628 1.095070 1.101353 1.118452 1.120268 1.142264 1.155158 1.157424 1.176730 1.191731 1.195434 1.206943 1.223841 1.227876 1.234772 1.241044 1.256040 1.290607 1.295305 1.314960 1.341548 1.445462 1.461679 1.471903 1.475240 1.497437 1.527489 1.715532 1.745240 1.841698 22.278442 22.396086 22.431052 22.479259 22.547808 22.557897 22.578395 22.582997 22.591618 22.605190 22.615252 22.653445 22.668563 22.677573 22.680920 22.686224 22.691721 22.709979 22.719623 22.728785 22.795806 22.797066 31.569848 41.542344 41.572420 29.115064 29.116625 22.048488 15.956077 15.958790 15.954390 15.956701 15.953985 15.958362 15.954251 15.954032 15.958304 15.954212 15.957937 15.954635 15.955529 15.956032 15.954595 15.954559 15.955637 15.956080 15.954569 15.955099 15.957591 15.957445 2.480830 2.793064 1.632492 1.455228 1.497348 1.544239 1.544984 1.505170 1.527816 1.415762 1.605927 1.667036 1.637981 1.589592 1.616205 1.416703 1.441202 1.378615 1.503313 1.504396 1.616360 1.585314 1.061041 1.201131 1.177297 1.164979 1.119739 1.302060 1.535962 1.402592 1.351770 1.445994 1.374561 1.427758 1.435589 1.225253 1.278395 1.196657 1.289474 1.331065 1.386771 1.286760 1.339733 1.193238 1.442511 1.316868 1.447030 1.103095 1.569160 1.178251 1.278312 1.390218 1.474641 1.525446 1.545635 1.676882 1.439519 2.033079 1.955240 1.171888 1.254438 1.311274 1.554776 1.817372 2.007885 1.413353 1.464595 1.440888 1.759451 1.876945 1.451433 1.412820 1.339878 1.422856 1.223041 1.415718 1.387399 1.504850 1.253427 1.222752 1.194414 1.293143 1.397941 1.297941 1.288364 1.176504 1.266538 1.228650 1.201698 1.187378 1.335177 1.535930 1.389688 1.340349 1.381769 1.327407 1.641604 1.528145 1.491573 1.402675 1.355830 1.464620 1.383942 1.209557 1.738052 1.241569 1.489001 1.314312 1.572675 1.307405 1.273821 1.396470 1.242038 1.246915 1.641560 1.588744 1.467754 1.413006 1.736602 1.499640 1.338748 1.490164 1.479847 1.325548 1.413120 1.664477 1.931164 1.477617 1.954796 1.481900 2.290161 2.020150 1.660527 1.945117 1.687786 1.799428 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13242 0.85921 0.94974 0.92085 0.98092 1.23839 1.18997 0.16705 0.47058 0.38513 1.13252 0.85915 0.97519 0.85160 1.30065 1.02839 1.05166 0.44297 0.37399 0.21314 1.15953 0.83064 0.84633 0.74290 1.06378 0.95969 0.95264 0.23680 0.11032 0.09564 1.17432 0.81410 0.72301 0.57347 0.89321 0.85164 0.87250 0.15515 0.06425 0.05340 1.17450 0.81395 0.74427 0.58926 0.73535 0.91153 0.88102 -0.00335 0.05942 0.10752 1.17431 0.81420 0.72087 0.64567 0.84722 0.91113 0.89339 0.07519 0.20977 0.17327 1.17429 0.81421 0.72061 0.63976 0.89517 0.89763 0.86524 0.15397 0.18365 0.09852 1.17432 0.81412 0.73081 0.63530 0.84217 0.86554 0.93210 0.15580 0.13732 0.24426 1.17435 0.81419 0.73191 0.61392 0.88790 0.90434 0.82898 0.14855 0.21010 0.12673 1.17435 0.81418 0.73207 0.61473 0.89092 0.86262 0.86758 0.18732 0.16176 0.14120 1.17421 0.81387 0.71206 0.79436 0.87655 0.88644 0.90722 0.08627 0.15330 0.19554 1.17468 0.81377 0.80413 0.28071 0.83629 0.72230 0.86357 0.03821 0.15692 0.05117 1.17436 0.81385 0.74912 0.43039 0.85449 0.90466 0.83141 -0.06124 -0.08808 0.03301 1.17437 0.81382 0.74950 0.43676 0.85066 0.86348 0.87347 -0.03928 -0.05451 -0.01140 1.17439 0.81383 0.75453 0.42241 0.86391 0.90225 0.81582 -0.05076 -0.07852 0.04539 1.17439 0.81383 0.75431 0.42119 0.84961 0.88617 0.84554 -0.02219 -0.03475 -0.03501 1.17418 0.81410 0.71661 0.75110 0.93733 0.86688 0.90395 0.24320 0.15942 0.18863 1.17438 0.81401 0.75233 0.54782 0.87426 0.91299 0.82861 0.22116 0.05791 0.24420 1.17438 0.81401 0.75257 0.54657 0.86246 0.88739 0.86633 0.23079 0.10260 0.18366 1.17438 0.81402 0.75163 0.55359 0.87631 0.91483 0.82513 0.20887 0.06532 0.24238 1.17438 0.81402 0.75181 0.55332 0.86607 0.88348 0.86633 0.22310 0.10424 0.18918 1.17441 0.81415 0.75389 0.53045 0.85721 0.93341 0.81625 0.06643 0.14371 0.15365 1.17441 0.81415 0.75368 0.53096 0.84823 0.88935 0.86972 0.09505 0.10048 0.16891 1.17442 0.81415 0.75504 0.53251 0.86689 0.92239 0.81401 0.12755 0.06655 0.16426 1.17442 0.81415 0.75498 0.53331 0.85108 0.89936 0.85294 0.11913 0.16409 0.07566 0.51651 0.21986 0.51421 0.22496 0.51404 0.27401 0.51449 0.26545 0.51481 0.25555 0.51477 0.27734 0.51191 0.23936 0.51655 0.24465 0.51750 0.25614 0.51757 0.25237 0.51767 0.25820 0.51753 0.24989 0.51131 0.23332 0.50288 0.22057 0.51311 0.26481 0.51667 0.24155 0.51617 0.24162 0.51663 0.24646 0.51650 0.24557 0.51610 0.25697 0.51612 0.25612 0.51611 0.25728 0.51605 0.25654 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.294281 -0.229260 0.001738 -0.175041 -0.013468 -0.465012 -0.443047 -0.531732 -0.440982 -0.446745 -0.599822 0.258252 0.358041 0.343112 0.336742 0.346893 -0.755405 -0.427675 -0.420750 -0.426457 -0.425920 -0.243560 -0.244940 -0.237775 -0.239121 0.263636 0.260822 0.211957 0.220057 0.229649 0.207898 0.248731 0.238800 0.226362 0.230052 0.224131 0.232584 0.255374 0.276550 0.222082 0.241772 0.242209 0.236914 0.237932 0.226937 0.227758 0.226608 0.227404 0.00000 -4.85587518e-02 4.02722443e-01 -9.52267064e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1234 1.0236 -0.2420 1.0591 -142.4450 -135.4180 -147.0705 -3.4619 0.9035 -2.2301 -0.8005 6.2265 -5.4260 -3.4619 0.9035 -2.2301 113.7619 27.0044 17.9839 34.0796 53.5262 88.8649 9.3333 27.1460 -3.3357 -3.8256 -8820.3858 -3115.9275 -1176.3158 514.4401 -52.8911 626.4849 307.6589 4.7176 335.4977 -1815.7311 -1618.9584 -748.7740 17.5377 4.2840 238.2605 0 -1055.9461536 4.91E-9 4.583E-5 -0.5951474,4.6292367,-4.0340893,-2.5738051,0.6717547,-1.6580447 C01 [X(C22H23N1O2)] -0.0485588 0.4027224 -0.0952267 @ -0.000170633 -0.000077561 -0.000139383 -0.000022730 0.000013960 -0.000031867 -0.000066525 -0.000096970 -0.000042651 -0.000048071 0.000045619 0.000051860 0.000128997 0.000045877 -0.000022238 -0.000012930 -0.000040894 -0.000044471 -0.000055643 -0.000094208 -0.000068762 0.000091875 -0.000066565 0.000028997 0.000020128 0.000117456 0.000131161 0.000107495 0.000143363 -0.000033231 0.000087977 -0.000098936 -0.000074433 0.000040673 0.000017047 0.000212738 -0.000041876 0.000054829 0.000000270 -0.000026768 0.000057151 -0.000047045 0.000047294 -0.000018811 0.000046026 0.000035858 0.000012849 0.000035175 -0.000019911 0.000017193 -0.000014362 0.000004794 0.000007998 0.000011055 0.000003580 -0.000038266 0.000010556 -0.000024423 0.000018743 -0.000017116 -0.000021306 -0.000026262 -0.000026788 0.000011875 -0.000005163 0.000015597 0.000015606 0.000007859 -0.000010681 0.000003687 -0.000008253 0.000012116 -0.000001260 0.000009460 -0.000022395 -0.000015095 -0.000001210 -0.000010846 -0.000016799 -0.000008284 0.000017521 -0.000001524 0.000008239 -0.000004400 0.000003579 -0.000005522 0.000007978 -0.000007414 -0.000001869 -0.000004479 -0.000003722 0.000022513 -0.000004542 0.000001754 -0.000005935 0.000007013 0.000001524 0.000021455 0.000020355 -0.000004450 -0.000001257 -0.000003940 -0.000010846 0.000004581 -0.000000420 -0.000012927 -0.000024873 0.000002288 -0.000005880 -0.000025143 0.000006001 -0.000024386 0.000014215 0.000032796 0.000007019 -0.000002996 -0.000014431 0.000003096 0.000014274 0.000004168 -0.000002952 -0.000007107 0.000004599 -0.000007135 -0.000011179 -0.000009005 0.000009303 0.000017707 0.000006237 0.000008192 0.000003723 -0.000007879 -0.000001209 -0.000004740 0.000016304 -0.000010716 -0.000007752 -0.000019197 0.000005247 0.000004414 0.000015515 -0.000002421 -0.000000769 -0.000021763 310.2408999999998 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,6,7,9,10,17,8,4,15,16,13,14,5,11,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:48OO1NCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s3s5;s3s6;s3s7;;s1s2s11;s11;s11;s13;s14;s15s16;s13;s14;s15;s16;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000207085 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,6,7,9,10,17,8,4,15,16,13,14,5,11,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:48OO1NCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s3s5;s3s6;s3s7;;s1s2s11;s11;s11;s13;s14;s15s16;s13;s14;s15;s16;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19913.inp" -scrdir="/scratch/" chk=000207085-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 000207085 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000102 0.073258 0.024983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.352463e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.0612538854 296 692 296 89 89 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 48 48 48 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 0 310.2408999999998 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,6,7,9,10,17,8,4,15,16,13,14,5,11,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:48OO1NCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s3s5;s3s6;s3s7;;s1s2s11;s11;s11;s13;s14;s15s16;s13;s14;s15;s16;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336598 0.000000 3.542300 5.298562 0.000000 2.508482 3.362359 2.605606 0.000000 1.504909 2.789759 2.522828 1.547113 0.000000 3.845097 4.480859 2.536793 1.555868 2.492772 0.000000 2.976795 4.410645 2.535846 1.552480 2.541342 2.534500 0.000000 2.468721 4.242065 1.490880 2.525912 1.560625 2.918697 2.945190 0.000000 4.282746 5.488309 1.496137 2.535182 2.921615 1.575396 2.931593 2.434583 0.000000 3.523540 5.407214 1.496763 2.532179 2.937307 2.955978 1.572920 2.438173 2.442011 0.000000 2.409246 2.494351 5.912645 4.528386 3.817837 5.985267 4.831879 4.835832 6.647044 5.640191 0.000000 1.395875 1.251869 4.830739 3.240854 2.472716 4.590921 3.924318 3.733433 5.349620 4.781899 1.542163 0.000000 3.560502 3.030839 7.068083 5.754313 4.846504 7.099594 6.255143 5.819967 7.762126 6.992296 1.527845 2.521945 0.000000 3.357628 3.131896 6.619581 4.879309 4.635661 6.396787 4.973824 5.789923 7.248391 6.056018 1.532508 2.491046 2.533157 0.000000 4.604004 3.372077 8.121301 6.476998 5.746991 7.776449 7.100720 6.908676 8.641552 8.029068 2.545725 3.328087 1.419370 2.901644 0.000000 4.447334 3.459035 7.732686 5.712174 5.567855 7.138313 6.002895 6.881237 8.181144 7.228304 2.548220 3.302226 2.901628 1.420317 2.527893 0.000000 4.829164 3.273674 8.238223 6.221216 5.847931 7.520497 6.825757 7.203008 8.594867 7.990755 2.917688 3.474464 2.540336 2.541902 1.522225 1.522545 0.000000 4.088377 3.982258 7.353712 6.487639 5.327083 7.743738 6.973093 5.995909 8.178258 7.440734 2.555489 3.389524 1.414274 3.785998 2.454222 4.282244 3.842825 0.000000 3.741779 4.126795 6.498839 4.915009 4.949884 6.455099 4.574597 5.937155 7.211120 5.643035 2.561714 3.343260 3.787991 1.414567 4.283254 2.455701 3.844686 4.871688 0.000000 5.800756 4.497780 9.267817 7.727727 6.881723 8.947366 8.433664 7.968124 9.777957 9.292437 3.841670 4.568368 2.443197 4.281251 1.414807 3.786439 2.563109 2.814856 5.630467 0.000000 5.558845 4.622421 8.600806 6.457421 6.589964 7.851882 6.582874 7.920951 8.979168 7.920907 3.844848 4.531191 4.282354 2.443310 3.787381 1.415033 2.564019 5.630658 2.815226 4.881018 0.000000 5.404259 4.972054 8.604041 7.735896 6.535927 8.916702 8.327125 7.192950 9.369815 8.790609 3.856467 4.616809 2.454901 4.929612 2.842646 5.130897 4.364736 1.412329 6.095617 2.446356 6.420277 0.000000 5.016686 5.141092 7.513357 5.765311 6.078181 7.235232 5.317539 7.118358 8.105212 6.511510 3.862080 4.564636 4.931725 2.454840 5.131793 2.843676 4.366087 6.096168 1.412216 6.419908 2.446434 7.218319 0.000000 6.139523 5.186309 9.486111 8.286927 7.227071 9.464132 8.978787 8.096367 10.109098 9.634004 4.357889 5.099960 2.830076 5.127584 2.459533 4.929541 3.862411 2.442765 6.414221 1.412918 6.102776 1.414060 7.356675 0.000000 5.799918 5.346961 8.507213 6.483103 6.814019 7.897088 6.286170 8.028653 8.947057 7.609395 4.362531 5.051527 5.129495 2.830114 4.930599 2.460253 3.863526 6.414978 2.442924 6.102695 1.412958 7.357242 1.414117 7.221238 0.000000 2.769290 2.863788 3.708938 1.103437 2.180142 2.197007 2.199418 3.490469 3.508204 3.507995 4.287001 3.012174 5.469772 4.400227 5.976225 5.014210 5.506588 6.396526 4.535948 7.246619 5.664023 7.595443 5.245525 7.968071 5.768596 0.000000 2.112344 2.430951 3.300296 2.186951 1.105243 2.750605 3.503893 2.240071 3.360539 3.954146 4.050326 2.562094 4.797088 4.959456 5.542651 5.680065 5.680086 5.250820 5.529763 6.551015 6.773094 6.305605 6.646780 6.888152 7.200041 2.492033 0.000000 4.673003 5.155426 3.298156 2.183568 3.460918 1.105915 2.785771 3.929714 2.228270 3.380700 6.657593 5.323095 7.841329 6.848236 8.425034 7.507785 7.992973 8.601663 6.772939 9.641884 8.044867 9.793685 7.362394 10.267263 7.978094 2.514530 3.747397 0.000000 4.140347 4.301985 3.277645 2.199305 2.730091 1.107045 3.503804 3.312268 2.228827 3.953482 6.171231 4.671396 7.101585 6.676720 7.667723 7.272757 7.436884 7.720712 6.948944 8.735438 8.055170 8.778795 7.761272 9.242610 8.279463 2.532937 2.522239 1.779370 0.000000 2.653249 4.172100 3.297918 2.190230 2.818774 3.499400 1.104401 3.377257 3.943530 2.224484 4.083542 3.476976 5.578045 4.087137 6.442436 5.206519 6.168979 6.346947 3.543508 7.808953 5.759326 7.732328 4.323013 8.376233 5.387906 2.518695 3.811272 3.783415 4.355496 0.000000 3.987861 5.111655 3.271179 2.179319 3.495390 2.764393 1.106069 3.936110 3.312189 2.226024 5.649068 4.769152 7.095627 5.549696 7.821166 6.452176 7.361941 7.921652 5.012495 9.184111 6.826493 9.269520 5.490131 9.835797 6.396411 2.528973 4.338914 2.556142 3.779794 1.781187 0.000000 2.403767 4.523486 2.122973 3.254150 2.188861 3.921422 3.316819 1.104463 3.393564 2.667997 4.532903 3.742942 5.501294 5.571778 6.729771 6.785974 7.172019 5.522486 5.655204 7.767522 7.860426 6.752550 6.912038 7.782409 7.920133 4.146964 2.948321 4.872012 4.380326 3.446730 4.382526 0.000000 3.209683 4.634221 2.116898 3.288165 2.208485 3.311921 3.955524 1.104414 2.679386 3.392035 5.469938 4.303062 6.239300 6.563085 7.296397 7.572148 7.703410 6.260140 6.864664 8.222863 8.689654 7.320269 8.081349 8.236769 8.918689 4.184438 2.388242 4.383871 3.403644 4.453873 4.880033 1.786984 0.000000 4.764085 5.816998 2.115718 3.306425 3.328623 2.226711 3.949701 2.681620 1.105165 3.391616 7.139248 5.780020 8.100737 7.896459 8.975312 8.788566 9.038827 8.392769 8.005820 10.008194 9.681303 9.487690 8.975670 10.243032 9.768423 4.212790 3.480054 2.957594 2.373834 4.904047 4.393735 3.679802 2.449998 0.000000 5.197339 6.449376 2.112634 3.272230 3.921814 2.226597 3.293614 3.382963 1.104602 2.659236 7.525790 6.285994 8.720801 8.004575 9.598178 8.950848 9.472065 9.172873 7.813225 10.777521 9.640545 10.399120 8.594953 11.144133 9.480017 4.182683 4.429794 2.374180 2.976880 4.364163 3.371655 4.214488 3.671150 1.781590 0.000000 4.611166 6.401329 2.113760 3.299737 3.947899 3.366810 2.226983 3.385519 2.681688 1.104877 6.676815 5.832134 8.061725 6.975446 9.071711 8.121941 8.954704 8.533549 6.432549 10.356705 8.701125 9.889716 7.154654 10.727478 8.271512 4.215500 4.904690 3.504279 4.429334 2.954578 2.375047 3.655158 4.209561 3.657751 2.420890 0.000000 3.486923 5.640537 2.112173 3.272743 3.314839 3.952438 2.223416 2.660872 3.389439 1.104805 5.398181 4.800879 6.739193 5.872710 7.887870 7.162266 7.981046 7.067698 5.378012 9.129775 7.890041 8.434549 6.322008 9.375342 7.529598 4.180139 4.390868 4.450487 4.881866 2.369123 2.978141 2.411437 3.648558 4.207724 3.652369 1.782583 0.000000 2.357242 3.313906 5.598398 4.665978 3.861401 6.128334 4.704326 4.557954 6.549365 5.261797 1.103124 2.136097 2.170583 2.167902 3.423187 3.422218 3.950546 2.676489 2.674492 4.588837 4.587540 4.072863 4.071184 4.853287 4.851885 4.660096 4.306247 6.842438 6.447411 3.892347 5.601220 4.026470 5.251242 7.064919 7.385172 6.293083 4.823160 0.000000 4.631808 2.669429 7.859380 5.704851 5.402842 6.869618 6.512643 6.849033 8.041472 7.725717 3.218542 3.253249 3.005939 3.012127 2.144125 2.148464 1.109845 4.278851 4.285523 3.086729 3.092211 4.821281 4.828010 4.337827 4.344141 4.913710 5.088399 7.320088 6.670829 6.012389 7.008438 6.982802 7.278750 8.431417 8.929156 8.672136 7.861027 4.319659 0.000000 5.932761 4.302213 9.325300 7.243293 6.930905 8.512606 7.838232 8.303001 9.642414 9.049639 3.962092 4.577803 3.428678 3.428762 2.172496 2.171582 1.105165 4.604453 4.604808 2.691802 2.691437 4.874027 4.873756 4.090489 4.090087 6.466541 6.726797 8.929026 8.395383 7.166687 8.309201 8.275925 8.789869 10.085496 10.505248 9.992052 9.044029 4.946937 1.779670 0.000000 3.793645 4.294375 6.779522 6.284220 5.026862 7.511444 6.641101 5.432584 7.744764 6.895437 2.754411 3.479898 2.175005 4.125146 3.444902 4.912891 4.714248 1.096905 4.984716 3.911737 6.244527 2.178155 6.307374 3.437858 6.846445 6.376744 5.088705 8.418287 7.576499 6.038038 7.653441 4.812365 5.694311 7.947645 8.714877 7.978083 6.417791 2.451060 5.099318 5.558536 0.000000 3.421789 4.431080 5.848733 4.655028 4.630581 6.184692 4.067945 5.371211 6.723891 4.914487 2.760610 3.437523 4.126601 2.175199 4.913244 3.446262 4.716013 4.983702 1.096925 6.243467 3.912112 6.305400 2.178340 6.844394 3.438153 4.521152 5.378609 6.551362 6.795994 2.976849 4.596951 4.966099 6.353688 7.543537 7.280352 5.689239 4.501687 2.448514 5.106166 5.558679 4.852349 0.000000 6.675429 5.124296 10.130661 8.421510 7.686924 9.604181 9.176763 8.863423 10.543265 10.136304 4.717361 5.369977 3.435878 4.915549 2.173581 4.129821 2.768539 3.911596 6.250802 1.096759 5.001970 3.439445 6.859175 2.177106 6.322516 7.833608 7.296689 10.233197 9.337224 8.564260 9.852988 8.734119 9.112839 10.775891 11.532137 11.180563 10.033745 5.545575 3.226816 2.468135 5.008462 6.982621 0.000000 6.465819 5.233129 9.523713 7.272829 7.426140 8.592095 7.511163 8.820359 9.806294 8.895591 4.719776 5.337793 4.916370 3.436053 4.130746 2.173410 2.769066 6.251040 3.911970 5.002112 1.096768 6.859807 3.439497 6.322906 2.177095 6.397320 7.495744 8.744194 8.703152 6.748113 7.702801 8.816307 9.535300 10.472105 10.476753 9.666938 8.920419 5.544488 3.231249 2.467642 6.983639 5.008835 4.879622 0.000000 6.048738 5.846221 9.023571 8.428177 7.123966 9.546790 8.995225 7.587797 9.855943 9.299799 4.733256 5.437203 3.446570 5.891986 3.938178 6.189614 5.460243 2.179057 6.977704 3.441253 7.475057 1.095537 8.143375 2.182080 8.361116 8.393986 6.895788 10.479595 9.403029 8.432909 9.987119 7.071141 7.616959 9.897424 10.890345 10.394874 8.879763 4.770181 5.894984 5.950721 2.509773 7.074834 4.347070 7.932311 0.000000 5.616669 6.026642 7.711643 6.147823 6.598844 7.563961 5.441064 7.500136 8.338891 6.550911 4.739264 5.382365 5.894404 3.446559 6.190485 3.939188 5.461578 6.978545 2.178900 7.474532 3.441223 8.143410 1.095519 8.360394 2.181975 5.723459 7.285895 7.596608 8.209621 4.445059 5.481001 7.261878 8.525226 9.282273 8.705749 7.057507 6.316857 4.768714 5.901984 5.950290 7.077387 2.510015 7.931409 4.346965 9.020751 0.000000 7.190514 6.169543 10.480356 9.314761 8.227547 10.443579 10.050052 9.064668 11.080875 10.684492 5.453646 6.158615 3.925837 6.186315 3.449553 5.892236 4.740152 3.437806 7.469644 2.178571 6.986820 2.180818 8.361842 1.095776 8.148457 8.988817 7.825760 11.258448 10.164217 9.465261 10.909587 8.755017 9.132504 11.157902 12.131946 11.781866 10.425185 5.929539 5.184748 4.787499 4.346192 7.917100 2.506290 7.095149 2.516341 9.368349 0.000000 6.828531 6.337894 9.370485 7.310385 7.773748 8.662335 7.043101 8.988574 9.751096 8.396590 5.458255 6.108034 6.188350 3.925848 5.893211 3.449954 4.740858 7.470756 3.438032 6.986659 2.178334 8.362759 2.181105 8.148602 1.095751 6.558205 8.168431 8.632107 9.065917 6.177384 7.014785 8.907855 9.900432 10.611612 10.210618 8.970250 8.346875 5.928328 5.190553 4.786668 7.919728 4.346646 7.094517 2.505849 9.369575 2.516555 9.028623 0.000000 C22H23NO2 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 0 310.2408999999998 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,6,7,9,10,17,8,4,15,16,13,14,5,11,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:48OO1NCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s3s5;s3s6;s3s7;;s1s2s11;s11;s11;s13;s14;s15s16;s13;s14;s15;s16;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3535898 0.1425459 0.1148256 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= 98497 LenC2= 16636 LenP2D= 51929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.63D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 287 287 288 288 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1055.55091583058 -1055.53981354927 0.011102281308 -1055.76725361418 -0.227440064908 -1055.12773579059 0.639517823592 -1055.89076352655 -0.763027735955 -1055.94356654418 -0.052803017637 -1055.94605850752 -0.002491963334 -1055.94612348233 -0.000064974814 -1055.94614033294 -0.000016850606 -1055.94597383376 0.000166499178 -1055.94598770918 -0.000013875425 -1055.94598060356 0.000007105618 -1055.94598834748 -0.000007743915 -1055.94598867670 -0.000000329222 -1055.94598868004 -0.000000003336 -1055.94598868045 -0.000000000411 -1055.94598868052 -0.000000000069 -1055.94598868048 0.000000000034 -1055.94598868 18 1.050564831916e+03 -6.759411250786e+03 2.501839176304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523316 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 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= 3.96D+02 7.75D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.03D+02 3.13D+00. 144 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 3.26D-01 5.36D-02. 144 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.89D-04 7.68D-04. 86 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 2.56D-08 1.27D-05. 6 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 3.23D-12 9.92D-08. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 3.48D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.54D-15 Solved reduced A of dimension 671 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.369 -15.697 259.098 29.561 8.057 185.686 411.229 -24.179 453.150 98.973 26.106 385.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8595.800S Thu Nov 9 12:32:44 2017 -18.80537 -18.75937 -13.98923 -10.02809 -9.95532 -9.92874 -9.92061 -9.91846 -9.91765 -9.91580 -9.91532 -9.91518 -9.91360 -9.90807 -9.90663 -9.90653 -9.90586 -9.90441 -9.90433 -9.90430 -9.90355 -9.90213 -9.90156 -9.89686 -9.89090 -1.00536 -0.92984 -0.85214 -0.80041 -0.77294 -0.73382 -0.72219 -0.71298 -0.68665 -0.67669 -0.67589 -0.66917 -0.64363 -0.60728 -0.57911 -0.56209 -0.55843 -0.54945 -0.54503 -0.53367 -0.51659 -0.49365 -0.46486 -0.46079 -0.45878 -0.44750 -0.44452 -0.43811 -0.41785 -0.41116 -0.40804 -0.40353 -0.39842 -0.39248 -0.38915 -0.37898 -0.36941 -0.36192 -0.36029 -0.35566 -0.35439 -0.34877 -0.34449 -0.33843 -0.33540 -0.33071 -0.32396 -0.31933 -0.31767 -0.30772 -0.30717 -0.30329 -0.29294 -0.28615 -0.28531 -0.27731 -0.26828 -0.25108 -0.23788 -0.22484 -0.21810 -0.21645 -0.20902 -0.16480 -0.05497 -0.04433 -0.03554 -0.03008 -0.02106 0.04533 0.06005 0.08370 0.08600 0.09188 0.10009 0.10488 0.10724 0.10799 0.11186 0.11333 0.11613 0.12169 0.12591 0.13048 0.13149 0.13286 0.13641 0.13698 0.14079 0.14390 0.14896 0.15600 0.16296 0.16821 0.17393 0.17673 0.18070 0.18577 0.18797 0.19433 0.19709 0.20568 0.20674 0.21604 0.22263 0.22462 0.22785 0.23160 0.23646 0.24022 0.25383 0.25691 0.26975 0.27036 0.27622 0.27925 0.28322 0.28656 0.28973 0.29010 0.29351 0.30101 0.30337 0.30772 0.31726 0.32241 0.33230 0.33401 0.33801 0.34127 0.34715 0.35359 0.35764 0.35820 0.36381 0.36879 0.37261 0.37518 0.37727 0.37972 0.38126 0.38385 0.38843 0.39509 0.40020 0.40148 0.40391 0.40886 0.41287 0.42266 0.42711 0.43122 0.44337 0.44883 0.45254 0.46410 0.46649 0.46879 0.47230 0.47962 0.48103 0.49931 0.50293 0.50911 0.51911 0.52221 0.52694 0.53204 0.54246 0.55048 0.55397 0.56531 0.57677 0.58833 0.60388 0.62206 0.62995 0.63394 0.64158 0.66704 0.67585 0.69394 0.69496 0.70220 0.72089 0.73080 0.73544 0.74682 0.76442 0.78906 0.79377 0.81397 0.84010 0.84809 0.85234 0.85942 0.87041 0.89168 0.89626 0.90962 0.92863 0.93531 0.94052 0.94190 0.95056 0.97418 0.98016 0.99042 0.99526 1.00383 1.01152 1.03039 1.04120 1.05013 1.06028 1.06751 1.08763 1.09507 1.10137 1.11846 1.12028 1.14226 1.15514 1.15744 1.17673 1.19173 1.19545 1.20696 1.22384 1.22788 1.23477 1.24105 1.25606 1.29062 1.29531 1.31497 1.34157 1.44547 1.46168 1.47192 1.47525 1.49745 1.52748 1.71555 1.74526 1.84167 22.27845 22.39610 22.43105 22.47925 22.54781 22.55790 22.57840 22.58300 22.59163 22.60519 22.61525 22.65344 22.66857 22.67758 22.68093 22.68623 22.69173 22.70999 22.71963 22.72879 22.79581 22.79707 31.56985 41.54234 41.57242 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.294245 -0.229253 0.001633 -0.175087 -0.013256 -0.464798 -0.443384 -0.531645 -0.440828 -0.446627 -0.599606 0.257990 0.358092 0.342807 0.336564 0.347008 -0.755472 -0.427651 -0.420521 -0.426436 -0.425856 -0.243541 -0.244924 -0.237795 -0.239124 0.263692 0.260782 0.211894 0.219971 0.229710 0.207946 0.248670 0.238820 0.226363 0.229963 0.224105 0.232576 0.255385 0.276580 0.222105 0.241779 0.242110 0.236915 0.237915 0.226929 0.227748 0.226600 0.227396 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.294245 -0.229253 0.001633 0.088605 0.247526 -0.032932 -0.005729 -0.044156 0.015498 0.010054 -0.344221 0.257990 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.6053 16.9037 27.4249 50.2866 55.1405 72.2350 97.9140 123.2230 129.1279 181.4873 186.7952 222.5621 252.9807 269.8184 284.3665 297.8208 334.7503 350.5257 369.9137 391.2799 400.5824 439.6963 441.2792 461.5915 503.2714 511.1053 527.4691 540.6194 574.1146 598.1574 605.9881 615.1463 644.0286 685.7742 700.5383 720.8860 737.3267 744.1455 757.6292 759.2680 773.9091 786.2628 803.1464 806.6117 809.1413 834.2087 861.5056 871.7372 871.7719 872.5810 886.3609 894.9004 930.9076 939.8635 944.2899 947.6248 957.6986 965.8940 985.4007 985.6077 989.1176 997.5660 1026.3884 1036.5000 1038.2927 1055.2482 1075.5143 1084.0742 1087.9764 1103.4318 1120.8389 1130.9296 1169.3755 1172.5219 1173.9559 1174.1830 1179.9449 1190.5107 1200.0607 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