Gaussian 09 GINC-KIMIK2123 CBGUSER 000029212 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,12,13,9,20,17,7,8,18,10,21,19,14,11,15,5,16,4,6,2,1,3/E:(1,2)/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,23.1/rA:49OO1O1CCCCCCCC3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s4;s4;s6;s11;s2s10s14;s1s3s6;s11;s14;s18;s17s19;s19;s21;s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s18;s20;s1;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12682.inp" -scrdir="/scratch/" chk=000029212.chk nprocshared=8 mem=31GB #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 000029212 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 16 42 15 16 5 7 11 12 6 10 24 8 13 16 9 25 26 9 27 28 29 30 15 31 32 14 17 33 34 35 36 37 38 15 18 20 39 19 40 20 21 41 22 23 43 44 45 46 47 48 49 1.3621 0.981 1.2282 1.2286 1.5628 1.5636 1.5424 1.5483 1.5699 1.5327 1.1026 1.5449 1.538 1.5165 1.5301 1.0984 1.0982 1.5189 1.0962 1.0966 1.0964 1.0974 1.5064 1.0965 1.0943 1.4068 1.4103 1.0909 1.0955 1.0973 1.0962 1.0937 1.0969 1.4827 1.4037 1.396 1.0875 1.3924 1.0872 1.389 1.4913 1.0868 1.5405 1.5405 1.0987 1.0954 1.0954 1.0957 1.0957 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 5 7 7 11 4 4 4 6 6 10 5 5 5 8 8 13 4 4 4 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 5 5 5 15 15 31 4 4 14 4 4 4 33 33 34 6 6 6 36 36 37 11 11 15 2 2 10 1 1 3 11 11 20 14 14 19 18 18 20 17 17 19 19 19 19 22 22 23 21 21 21 44 44 45 21 21 21 47 47 48 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 42 7 11 12 11 12 12 6 10 24 10 24 24 8 13 16 13 16 16 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 15 31 32 31 32 32 14 17 17 33 34 35 34 35 35 36 37 38 37 38 38 15 18 18 10 14 14 3 6 6 20 39 39 19 40 40 20 21 21 19 41 41 22 23 43 23 43 43 44 45 46 45 46 46 47 48 49 48 49 49 111.7883 108.3959 109.7347 112.8837 110.5686 109.5348 105.719 114.8987 111.5192 103.5711 113.0538 107.49 105.2842 112.1024 115.0123 107.7119 109.0874 107.3964 105.017 115.7638 110.7769 109.693 106.0133 108.561 105.4863 111.7315 110.7459 112.0625 108.6764 108.3456 104.9999 112.8039 109.1812 109.3153 109.9493 109.308 106.0577 111.5423 109.4967 112.7386 106.9969 107.9337 107.9055 122.0017 120.4475 117.5169 112.8474 112.0315 111.2355 107.6759 106.263 106.3971 111.9772 111.6781 111.7895 107.7053 106.6812 106.698 121.136 120.804 118.0429 121.0134 120.6239 118.2912 121.8053 112.3199 125.8748 121.5512 120.6103 117.8381 120.3382 120.0809 119.5792 119.7929 120.1255 120.0804 119.9555 118.9893 121.0551 112.4679 112.4982 108.8372 109.8118 106.4272 106.4314 111.9663 110.5097 110.7901 107.7145 107.8254 107.8762 110.7909 110.4829 112.0086 107.8675 107.84 107.6908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 7 7 7 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 7 7 12 12 5 5 5 7 7 7 11 11 11 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 13 13 13 16 16 16 5 5 5 8 8 8 16 16 16 5 5 8 8 13 13 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 31 31 32 32 4 4 17 17 4 4 14 14 11 11 18 18 11 11 15 15 11 11 39 39 14 14 40 40 18 18 21 21 18 18 18 20 20 20 19 19 19 23 23 23 43 43 43 19 19 19 22 22 22 43 43 43 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 6 6 10 24 6 10 24 6 10 24 9 25 26 9 25 26 9 25 26 14 17 14 17 14 17 33 34 35 33 34 35 33 34 35 8 13 16 8 13 16 8 13 16 15 31 32 15 31 32 15 31 32 9 27 28 9 27 28 9 27 28 36 37 38 36 37 38 36 37 38 1 3 1 3 1 3 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 2 14 2 14 2 14 15 18 15 18 20 39 20 39 2 10 2 10 19 40 19 40 19 41 19 41 20 21 20 21 17 41 17 41 22 23 43 22 23 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 -0.0258 -179.9784 -57.2413 172.4363 59.6884 -178.0824 51.5953 -61.1526 64.2833 -66.0391 -178.787 25.9947 -94.7177 149.2349 146.318 25.6056 -90.4418 -97.5668 141.7208 25.6734 -22.6906 159.4776 -142.2098 39.9584 99.3244 -78.5074 -61.9887 59.7426 178.6871 58.8896 -179.3791 -60.4346 178.0415 -60.2272 58.7173 28.774 -96.6028 146.7077 158.3453 32.9686 -83.721 -85.9027 148.7206 32.0311 -57.3213 -175.5608 64.3055 171.4056 53.1661 -66.9676 54.347 -63.8925 175.9738 30.0498 -91.2557 151.8626 158.6164 37.3109 -79.5708 -88.0715 150.623 33.7413 -68.2922 52.5938 172.0589 164.7802 -74.3338 45.1312 49.9209 170.8069 -69.7281 179.0192 -0.9311 -60.0514 119.9983 55.9793 -123.971 30.9475 153.5041 -90.885 154.198 -83.2454 32.3655 -92.8851 29.6715 145.2825 -61.5745 176.3001 60.2622 60.9223 -61.2031 -177.2411 174.4955 52.3701 -63.6679 -150.6843 32.3724 -30.9568 152.0999 84.9455 -91.9979 -1.7174 179.8159 176.175 -2.2917 -179.9426 0.2743 2.1306 -177.6525 -179.8537 -2.8979 -1.3458 175.6099 1.0068 -179.4679 -177.5062 2.0191 -0.6545 179.4591 179.1344 -0.752 0.5423 -179.8622 -178.9853 0.6102 -0.7166 179.1674 179.6876 -0.4283 62.7195 -61.9102 -179.607 -117.6861 117.6841 -0.0127 -65.2475 174.6746 55.1639 60.8474 -59.2306 -178.7413 175.6613 55.5833 -63.9274 -54.9857 -174.4687 65.4734 178.9367 59.4536 -60.6042 64.1254 -55.3577 -175.4155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15917 LenP2D= 50366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.87D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00230 0.00231 0.00263 0.00277 0.00294 0.00561 0.00682 0.00880 0.00928 0.01134 0.01350 0.01660 0.01732 0.02047 0.02071 0.02108 0.02118 0.02156 0.02182 0.02195 0.02216 0.02907 0.03340 0.03789 0.03895 0.03943 0.04164 0.04335 0.04488 0.04700 0.04787 0.04816 0.04979 0.05116 0.05199 0.05352 0.05401 0.05409 0.05470 0.05487 0.05490 0.05560 0.05572 0.05637 0.05692 0.05798 0.06393 0.06791 0.07050 0.07437 0.08094 0.08246 0.08591 0.09258 0.09614 0.10783 0.11974 0.13318 0.13867 0.14397 0.15581 0.15962 0.15970 0.15994 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16037 0.16046 0.16077 0.16123 0.16246 0.16822 0.17029 0.18260 0.19217 0.20148 0.22454 0.22632 0.22981 0.23658 0.24492 0.24885 0.24908 0.25029 0.25299 0.25552 0.26599 0.27353 0.27859 0.28042 0.28348 0.28475 0.28778 0.29323 0.29486 0.29824 0.30746 0.31344 0.32863 0.33412 0.33823 0.33843 0.33884 0.33934 0.33979 0.34013 0.34052 0.34072 0.34090 0.34113 0.34134 0.34162 0.34178 0.34187 0.34198 0.34205 0.34223 0.34308 0.34396 0.34656 0.34759 0.35057 0.35135 0.35188 0.35334 0.40297 0.41363 0.44071 0.44703 0.45822 0.46638 0.47497 0.51051 0.85721 0.90701 RFO step: Lambda=-1.45541012D-07. 1 2 0.00044510 0.00000012 0.00000034 0.00000033 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 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0.00005 -0.00060 -0.00054 -0.00059 -0.00075 -0.00023 -0.00039 -0.00031 -0.00007 -0.00067 -0.00043 0.00010 0.00007 0.00004 0.00002 -0.00020 -0.00001 -0.00045 -0.00026 0.00031 0.00033 0.00011 0.00014 -0.00017 -0.00021 -0.00019 0.00003 -0.00001 0.00001 -0.00006 -0.00010 -0.00009 -0.00015 -0.00018 -0.00017 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00006 0.00004 0.00006 0.00002 -0.00011 -0.00009 -0.00013 2.65434 1.88190 2.39525 2.36722 2.96334 2.98501 2.92405 2.95660 2.98184 2.91755 2.09550 2.98153 2.93472 2.91311 2.93474 2.08884 2.09345 2.90601 2.09079 2.08954 2.09105 2.09237 2.87879 2.08842 2.09642 2.69922 2.67877 2.08453 2.08813 2.08812 2.08443 2.08334 2.08331 2.82539 2.68346 2.66470 2.07030 2.66408 2.07154 2.68364 2.89217 2.07409 2.93331 2.93325 2.09602 2.08946 2.08987 2.08794 2.08812 2.08974 2.08945 1.89440 1.89406 1.90277 1.98397 1.92044 1.91381 1.84824 2.00745 1.96367 1.83514 1.94961 1.84042 1.85196 1.92698 2.00335 1.87155 1.90285 1.84019 1.91170 1.99430 1.91014 1.89648 1.89146 1.90540 1.86153 1.94097 1.89093 1.91066 1.92076 1.94373 1.85409 1.95146 1.90613 1.92173 1.92182 1.90457 1.85573 1.96851 1.94567 1.93721 1.87558 1.87256 1.85901 2.14313 2.09495 2.04421 1.95734 1.95287 1.91096 1.89322 1.87489 1.87095 1.95944 1.92605 1.92070 1.88901 1.87294 1.89373 2.11989 2.10698 2.05613 2.11204 2.12840 2.04231 2.10179 1.96132 2.21886 2.12309 2.08718 2.07290 2.12678 2.03746 2.11892 2.04600 2.12327 2.11390 2.11907 2.08416 2.07995 1.94462 1.94601 1.87677 1.93331 1.87993 1.87984 1.93612 1.92923 1.94220 1.88219 1.88108 1.89098 1.94244 1.92895 1.93609 1.89071 1.88196 1.88164 -0.00180 3.09054 -1.04777 2.97639 0.96846 -3.13942 0.88473 -1.12319 1.08654 -1.17249 3.10277 0.42837 -1.69606 2.56065 2.50896 0.38454 -1.64194 -1.74807 2.41069 0.38422 -0.41098 2.77738 -2.48624 0.70212 1.72998 -1.36484 -1.18391 0.94813 3.01984 0.93945 3.07149 -1.13998 3.01080 -1.14034 0.93137 0.55337 -1.60565 2.54959 2.81930 0.66028 -1.46767 -1.45983 2.66434 0.53639 -0.98071 -3.09261 1.12121 3.01396 0.90206 -1.16731 1.01701 -1.09489 3.11893 0.51702 -1.59610 2.67228 2.73307 0.61995 -1.39486 -1.49896 2.67111 0.65629 -1.14852 0.96037 3.04981 2.96285 -1.21143 0.87801 0.95747 3.06636 -1.12738 2.82522 -0.36965 -1.40423 1.68409 0.64093 -2.55393 0.60471 2.73609 -1.51560 2.73937 -1.41243 0.61906 -1.52269 0.60869 2.64018 -1.12886 3.03197 1.00133 0.96668 -1.15568 3.09687 3.01808 0.89572 -1.13492 -2.63016 0.54278 -0.47880 2.69414 1.51445 -1.59580 0.00016 -3.12023 3.09625 -0.02413 3.11429 -0.03301 0.01687 -3.13043 3.11508 -0.05818 -0.04712 3.06281 0.01546 -3.13442 -3.10568 0.02762 -0.00038 3.13845 -3.13631 0.00252 0.00154 3.13992 -3.13137 0.00701 -0.00905 3.13529 3.13573 -0.00311 1.09128 -1.07864 -3.13561 -2.05364 2.05962 0.00265 -1.09147 3.10471 1.00268 1.08559 -1.00141 -3.10344 3.13733 1.05033 -1.05170 -0.99969 -3.10135 1.09572 3.10722 1.00556 -1.08055 1.05543 -1.04623 -3.13235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000015 0.003156 0.000445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.234712e-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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 16 42 15 16 5 7 11 12 6 10 24 8 13 16 9 25 26 9 27 28 29 30 15 31 32 14 17 33 34 35 36 37 38 15 18 20 39 19 40 20 21 41 22 23 43 44 45 46 47 48 49 1.4046 0.9959 1.2675 1.2527 1.5682 1.5795 1.5473 1.5646 1.5779 1.5439 1.1089 1.5778 1.5529 1.5418 1.553 1.1054 1.1078 1.5378 1.1064 1.1057 1.1065 1.1072 1.5235 1.1052 1.1094 1.4284 1.4175 1.1031 1.105 1.105 1.103 1.1025 1.1025 1.4952 1.42 1.4101 1.0956 1.4099 1.0962 1.4201 1.5304 1.0976 1.5523 1.5523 1.1092 1.1057 1.1059 1.1049 1.105 1.1059 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 16 5 5 5 7 7 11 4 4 4 6 6 10 5 5 5 8 8 13 4 4 4 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 5 5 5 15 15 31 4 4 14 4 4 4 33 33 34 6 6 6 36 36 37 11 11 15 2 2 10 1 1 3 11 11 20 14 14 19 18 18 20 17 17 19 19 19 19 22 22 23 21 21 21 44 44 45 21 21 21 47 47 48 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 42 7 11 12 11 12 12 6 10 24 10 24 24 8 13 16 13 16 16 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 15 31 32 31 32 32 14 17 17 33 34 35 34 35 35 36 37 38 37 38 38 15 18 18 10 14 14 3 6 6 20 39 39 19 40 40 20 21 21 19 41 41 22 23 43 23 43 43 44 45 46 45 46 46 47 48 49 48 49 49 108.5604 108.5213 109.0199 113.6656 110.0353 109.6618 105.8939 115.0198 112.5084 105.1452 111.6988 105.455 106.1101 110.4072 114.777 107.231 109.0262 105.4423 109.5332 114.2696 109.4447 108.6648 108.3699 109.1672 106.6542 111.2092 108.345 109.4704 110.0441 111.3756 106.2309 111.8027 109.2132 110.1105 110.1144 109.1221 106.33 112.7902 111.4709 110.9998 107.4602 107.2905 106.5147 122.791 120.0318 117.1247 112.1532 111.8856 109.4883 108.4753 107.4247 107.196 112.272 110.3603 110.0527 108.226 107.3074 108.4973 121.4642 120.7202 117.8045 121.0138 121.9489 117.0122 120.4215 112.3913 127.1191 121.6458 119.5858 118.7676 121.8578 116.7493 121.391 117.2247 121.6513 121.1238 121.4125 119.413 119.1744 111.4234 111.5035 107.5338 110.7633 107.7097 107.7044 110.9294 110.5326 111.2823 107.8434 107.7785 108.3465 111.2958 110.517 110.9272 108.3313 107.8297 107.8116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 7 7 7 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 7 7 12 12 5 5 5 7 7 7 11 11 11 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 13 13 13 16 16 16 5 5 5 8 8 8 16 16 16 5 5 8 8 13 13 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 31 31 32 32 4 4 17 17 4 4 14 14 11 11 18 18 11 11 15 15 11 11 39 39 14 14 40 40 18 18 21 21 18 18 18 20 20 20 19 19 19 23 23 23 43 43 43 19 19 19 22 22 22 43 43 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 6 6 10 24 6 10 24 6 10 24 9 25 26 9 25 26 9 25 26 14 17 14 17 14 17 33 34 35 33 34 35 33 34 35 8 13 16 8 13 16 8 13 16 15 31 32 15 31 32 15 31 32 9 27 28 9 27 28 9 27 28 36 37 38 36 37 38 36 37 38 1 3 1 3 1 3 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 2 14 2 14 2 14 15 18 15 18 20 39 20 39 2 10 2 10 19 40 19 40 19 41 19 41 20 21 20 21 17 41 17 41 22 23 43 22 23 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 -0.0969 177.1098 -60.0269 170.5484 55.5032 -179.8723 50.7031 -64.3421 62.2659 -67.1588 177.796 24.5478 -97.1735 146.7192 143.7574 22.0361 -94.0713 -100.1489 138.1298 22.0225 -23.5483 159.167 -142.4529 40.2624 99.1088 -78.1759 -67.8772 54.2823 172.9759 53.7833 175.9428 -65.3637 172.4694 -65.3711 53.3224 31.6881 -92.0103 146.0712 161.51 37.8115 -84.107 -83.6639 152.6377 30.7192 -56.1858 -177.182 64.252 172.6961 51.7 -66.866 58.2739 -62.7222 178.7118 29.6434 -91.4213 153.1387 156.6054 35.5407 -79.8993 -85.8668 153.0685 37.6285 -65.8097 55.0205 174.7365 169.7599 -69.41 50.306 54.8499 175.6801 -64.604 161.8466 -21.1743 -80.4805 96.4985 36.7045 -146.3164 34.6419 156.7586 -86.838 156.952 -80.9313 35.4721 -87.2543 34.8624 151.2658 -64.6868 173.7148 57.3621 55.3763 -66.2221 177.4252 172.9126 51.3142 -65.0386 -150.719 31.0678 -27.4647 154.3221 86.7404 -91.4728 -0.0177 -178.7815 177.3411 -1.4227 178.436 -1.8939 1.0006 -179.3293 178.5147 -3.2901 -2.6867 175.5085 0.9038 -179.5853 -177.9041 1.6068 -0.0274 179.8159 -179.7001 0.1432 0.0995 179.9048 -179.3888 0.4164 -0.5363 179.6201 179.6574 -0.1862 62.5359 -61.7898 -179.6463 -117.6665 118.0079 0.1514 -62.533 177.8923 57.4543 62.2084 -57.3662 -177.8043 179.7553 60.1807 -60.2574 -57.2759 -177.6931 62.7837 178.0282 57.6109 -61.9123 60.4779 -59.9393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:22,23,12,13,9,20,17,7,8,18,10,21,19,14,11,15,5,16,4,6,2,1,3/E:(1,2)/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,23.1/rA:49OO1O1CCCCCCCC3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s4;s4;s6;s11;s2s10s14;s1s3s6;s11;s14;s18;s17s19;s19;s21;s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s18;s20;s1;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470650 0.000000 2.264656 4.777400 0.000000 4.951509 4.219431 4.184913 0.000000 3.728182 3.613603 2.759803 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4.398663 3.871557 2.936951 0.000000 5.637631 4.987676 5.341415 1.564553 2.622347 3.223445 2.570169 3.350462 3.527242 3.204648 2.483552 0.000000 2.742369 5.309601 3.675322 3.537099 2.637236 1.552913 4.270357 2.549189 3.878836 2.947418 4.831081 3.453791 0.000000 6.527954 2.418224 5.121100 2.613128 2.897583 4.461245 3.828942 5.272481 4.925035 2.574099 1.428370 3.440522 5.172956 0.000000 5.700738 1.267451 4.444894 3.046933 2.554810 3.948626 4.425283 5.137495 5.154874 1.523498 2.550592 3.791635 4.450574 1.495230 0.000000 1.404576 5.273757 1.252661 3.865097 2.511624 1.541831 4.106533 2.482349 3.229875 3.252851 4.977563 4.705670 2.527821 5.226284 4.510697 0.000000 7.491610 4.846131 6.187268 2.568868 3.842650 5.177548 2.959249 5.274882 4.466749 4.351874 1.417516 3.197502 6.056652 2.428139 3.818972 6.192832 0.000000 7.872939 2.834554 6.314133 3.912512 4.300620 5.871442 4.960066 6.645289 6.159415 3.865075 2.475641 4.629342 6.569996 1.419971 2.496552 6.554160 2.800510 0.000000 8.876828 4.244313 7.281582 4.440721 5.196282 6.749015 5.193861 7.264096 6.560122 5.044795 2.894017 5.071967 7.527697 2.473330 3.812780 7.525406 2.468316 1.409864 0.000000 8.680351 5.058901 7.200473 3.878932 4.979821 6.424845 4.324551 6.641747 5.798054 5.211017 2.468881 4.444940 7.275837 2.809580 4.303041 7.340906 1.410145 2.415832 1.420089 0.000000 10.317175 5.208084 8.631539 5.970991 6.683377 8.248278 6.670961 8.786221 8.036941 6.416705 4.424399 6.546400 9.006428 3.882048 5.060656 8.959227 3.872677 2.567953 1.530420 2.570133 0.000000 10.578340 5.389363 8.675321 6.705389 7.170074 8.737146 7.320459 9.351132 8.532446 6.879922 5.195118 7.537122 9.622506 4.479181 5.454075 9.203850 4.816270 3.158901 2.546995 3.635143 1.552275 0.000000 10.983913 5.361749 9.464448 6.702106 7.356387 8.901019 7.636154 9.577079 9.021472 6.816786 5.204380 7.012745 9.431835 4.475310 5.424550 9.687980 4.823443 3.154155 2.548187 3.638801 1.552251 2.554884 0.000000 3.852450 3.746727 2.283078 2.144196 1.108917 2.156833 2.672263 2.975517 2.755616 2.136257 2.740363 3.527666 3.489794 2.988126 2.737941 2.456459 3.935144 4.255342 5.122376 4.962105 6.551117 6.820445 7.391808 0.000000 5.880668 5.739734 4.604252 2.208907 3.108995 3.901493 1.105381 3.465426 2.171592 4.401822 2.555240 3.415359 5.198294 3.759393 4.568866 4.650771 2.639386 4.675838 4.741270 3.838632 6.134180 6.653080 7.266025 2.867175 0.000000 5.987385 6.463532 5.367362 2.200512 3.440606 3.834364 1.107833 3.029885 2.183798 4.736133 3.082811 2.541512 4.757272 4.473777 5.202228 4.988187 3.119609 5.511431 5.549972 4.483755 6.984797 7.800410 7.900450 3.734273 1.775126 0.000000 3.844799 6.647914 4.347596 3.010484 3.081954 2.193713 2.770491 1.106424 2.180672 4.290671 4.550777 2.920117 2.581649 5.530825 5.484733 3.399121 5.320577 6.893014 7.434151 6.719348 8.961296 9.691271 9.654938 3.725432 3.828305 2.857149 0.000000 2.681639 7.086373 3.407932 3.992704 3.501012 2.207939 3.524862 1.105733 2.197043 4.766749 5.465367 4.416366 2.953027 6.283732 6.036855 2.529078 6.334450 7.657613 8.306188 7.693715 9.820098 10.313937 10.637607 3.739115 4.329250 3.948171 1.769387 0.000000 4.839616 7.411184 4.437554 3.537905 3.880191 3.532313 2.183439 2.181660 1.106542 5.418669 4.714949 4.229108 4.702010 5.879641 6.222298 4.107316 5.067904 7.048510 7.297728 6.387195 8.738747 9.258763 9.783230 3.837495 2.641868 2.365379 2.562783 2.488187 0.000000 3.948379 6.168721 2.871093 3.108225 2.884200 2.775881 2.195537 2.169417 1.107239 4.366037 4.113600 4.300282 4.269634 4.963066 5.098301 2.911340 4.775557 6.138045 6.608460 5.986822 8.033609 8.328314 9.099743 2.436472 2.369165 3.059808 3.089419 2.559635 1.771833 0.000000 3.874407 2.559286 3.117156 3.553767 2.203238 2.783581 4.746640 4.314007 4.841704 1.105170 3.948827 4.212371 3.036033 3.440862 2.133736 2.949676 5.362244 4.606757 5.878544 6.165774 7.171189 7.459240 7.546796 2.505739 5.172113 5.614679 4.803113 4.938821 5.937183 4.705589 0.000000 4.695533 2.907310 4.363819 2.885949 2.200460 2.898946 4.358158 4.194225 4.806555 1.109362 3.332327 2.916643 2.703878 3.062955 2.134570 3.838236 4.672292 4.292016 5.419121 5.545059 6.772705 7.419790 6.976580 3.077783 4.981132 4.947194 4.273222 5.031250 5.839347 5.057925 1.774574 0.000000 5.244244 5.797297 5.361612 2.228501 2.968757 2.995308 2.787568 2.820449 3.325433 3.725944 3.471821 1.103090 3.010062 4.446368 4.615684 4.530015 4.155715 5.694783 6.153654 5.463644 7.635762 8.604305 8.113005 3.916791 3.818945 2.609889 2.102017 3.777308 3.887163 4.244256 4.583523 3.365747 0.000000 5.841361 4.466480 5.626799 2.226600 2.861052 3.531822 3.549116 4.047395 4.433746 2.872905 2.784815 1.105010 3.412600 3.308765 3.407906 4.967247 3.656395 4.443796 5.061328 4.699081 6.471434 7.491474 6.711055 3.862776 4.316807 3.633587 3.644094 5.066941 5.227085 5.099748 3.866098 2.268705 1.791758 0.000000 6.672914 5.613179 6.275420 2.196000 3.561650 4.252759 2.842601 4.150418 4.054335 4.138051 2.646335 1.105011 4.529905 3.752762 4.440079 5.713197 2.842912 4.706616 4.847030 4.014618 6.244151 7.378436 6.711002 4.328109 3.518218 2.454936 3.631590 5.207633 4.572421 4.883268 5.196748 3.861941 1.779853 1.778787 0.000000 2.895140 4.841748 3.765253 4.099914 2.970622 2.219612 5.054116 3.527056 4.751872 2.725405 5.167599 4.081519 1.103050 5.208017 4.209632 2.761914 6.495682 6.540265 7.643646 7.594192 9.058155 9.599377 9.370145 3.750457 5.886283 5.636836 3.669976 3.881406 5.656598 4.980648 2.503299 2.418694 3.839902 3.778919 5.175013 0.000000 3.818449 5.400258 4.572736 3.298637 2.858552 2.195073 4.160353 2.866252 4.084570 3.100036 4.562818 2.749767 1.102486 5.008898 4.467889 3.491059 5.685655 6.369897 7.229962 6.904060 8.702514 9.480670 9.037718 3.890592 5.162344 4.436681 2.495212 3.476561 4.848653 4.690861 3.493346 2.546936 2.229781 2.609727 3.765487 1.786869 0.000000 2.488548 6.364550 4.053426 4.419137 3.577607 2.191124 4.884709 2.702506 4.207970 4.018726 5.810124 4.272586 1.102465 6.238966 5.531571 2.806833 6.972986 7.645303 8.570303 8.244924 10.062993 10.671734 10.516768 4.312118 5.850351 5.283280 2.667213 2.703732 4.849640 4.616664 3.987657 3.789781 3.606548 4.332963 5.288814 1.776431 1.789451 0.000000 7.651817 5.826475 6.500938 2.760334 4.219673 5.328635 2.641601 5.100174 4.173198 5.000536 2.177861 3.206251 6.227980 3.428739 4.719318 6.417284 1.095556 3.895752 3.447904 2.162346 4.732018 5.697660 5.707245 4.352179 2.346960 2.461007 5.036860 6.125118 4.560085 4.635948 6.020828 5.261229 3.978930 3.914633 2.638577 6.828217 5.805711 7.033907 0.000000 8.227104 2.442138 6.643715 4.761344 4.876229 6.412948 5.897538 7.363586 6.986160 4.145406 3.443206 5.452502 7.016809 2.149229 2.633540 6.952438 3.895525 1.096208 2.190757 3.428266 2.808037 3.069359 3.053275 4.795898 5.637024 6.516278 7.661253 8.333608 7.931351 6.879591 4.690065 4.567043 6.494051 5.111835 5.628142 6.819254 6.884302 8.106732 4.991010 0.000000 9.607595 6.134205 8.129344 4.739681 5.952007 7.335513 4.946456 7.391278 6.437415 6.278689 3.453909 5.198891 8.205074 3.907064 5.400485 8.274526 2.171026 3.413721 2.177360 1.097569 2.768620 3.865820 3.868703 5.915593 4.379756 4.929646 7.413445 8.427268 6.882556 6.664192 7.245688 6.582068 6.159055 5.533549 4.591843 8.589881 7.786826 9.135571 2.476413 4.346570 0.000000 0.995883 6.783416 2.359794 5.810344 4.458354 3.308009 5.919624 3.904923 4.778903 4.966534 6.936559 6.529338 3.705750 7.102580 6.230320 1.963441 8.147106 8.389303 9.417279 9.282438 10.813788 10.945501 11.524795 4.344445 6.443726 6.735228 4.742225 3.394861 5.406355 4.367981 4.371338 5.445061 6.189302 6.736453 7.555037 3.723682 4.793528 3.451017 8.339790 8.678527 10.212638 0.000000 10.956038 6.206233 9.282321 6.381487 7.279624 8.810421 6.888937 9.176681 8.313863 7.187542 4.870380 6.895918 9.613453 4.616952 5.926178 9.587745 4.012129 3.446816 2.143658 2.603410 1.109178 2.165024 2.164932 7.150583 6.287941 7.065637 9.296605 10.216083 8.901355 8.367501 8.010563 7.520849 7.957520 6.938144 6.435891 9.768117 9.254170 10.639031 4.669442 3.860803 2.336090 11.477217 0.000000 10.122719 4.643151 8.216557 6.632551 6.866790 8.421522 7.394999 9.199786 8.505186 6.397558 5.179898 7.509497 9.253821 4.212128 4.919555 8.781700 5.103501 2.918538 2.832011 4.110095 2.204166 1.105700 2.830744 6.499293 6.802768 7.990450 9.598151 10.132451 9.324031 8.235811 6.852073 6.969249 8.566742 7.361178 7.503406 9.116421 9.186739 10.313808 6.086624 2.486212 4.579946 10.444930 3.095976 0.000000 11.670585 6.328029 9.751010 7.783336 8.269817 9.838976 8.381845 10.449732 9.612656 7.938290 6.260496 8.560057 10.702180 5.545002 6.486312 10.299242 5.800325 4.186132 3.506727 4.532713 2.199286 1.105925 2.785745 7.923589 7.693394 8.818870 10.773946 11.415445 10.313369 9.407492 8.498611 8.444292 9.637073 8.487301 8.345898 10.657653 10.539078 11.758168 6.632126 3.993621 4.581973 12.024172 2.507602 1.787464 0.000000 10.332506 5.698605 8.326760 6.555459 7.026864 8.554458 6.953486 9.050154 8.095569 6.947275 5.112831 7.546313 9.586473 4.585265 5.623293 8.938294 4.659437 3.461170 2.797003 3.576232 2.208035 1.104904 3.524363 6.544852 6.163275 7.464544 9.462275 9.967041 8.754576 7.812930 7.514178 7.601852 8.567109 7.650543 7.396449 9.642003 9.513506 10.592731 5.442182 3.575932 3.737770 10.653229 2.518820 1.785902 1.792519 0.000000 11.031514 5.650125 9.687084 6.547034 7.346815 8.836469 7.511431 9.444169 8.956975 6.836130 5.126462 6.619570 9.252210 4.575749 5.570582 9.773717 4.670566 3.450977 2.797397 3.581733 2.208251 3.524615 1.104992 7.531662 7.252619 7.641122 9.395630 10.531868 9.681966 9.168958 7.659125 6.840272 7.698065 6.282708 6.208291 9.243362 8.739169 10.320001 5.458206 3.549246 3.743158 11.651249 2.520406 3.851703 3.799882 4.384197 0.000000 12.040915 6.306559 10.461546 7.780215 8.432593 9.985421 8.658728 10.652599 10.049610 7.884548 6.267937 8.100671 10.531207 5.542489 6.462781 10.735642 5.805207 4.183438 3.507336 4.534338 2.199015 2.787412 1.105858 8.421908 8.229420 8.906473 10.740766 11.709146 10.786796 10.097908 8.577121 8.057763 9.199594 7.805467 7.759843 10.452128 10.141875 11.617816 6.638828 3.983200 4.582300 12.555761 2.505634 3.164447 2.560599 3.799852 1.792364 0.000000 10.565801 4.612292 9.080179 6.633059 7.072430 8.601930 7.723550 9.442321 9.018330 6.330478 5.193285 6.965649 9.051457 4.211295 4.888736 9.310832 5.114002 2.916037 2.835472 4.116257 2.204116 2.828286 1.105699 7.122544 7.429546 8.095901 9.564195 10.478508 9.868853 9.048104 6.954276 6.479701 8.057313 6.536059 6.825159 8.868832 8.714444 10.151031 6.099445 2.467479 4.584748 11.077144 3.095874 2.655148 3.157899 3.850574 1.786554 1.787047 0.000000 0.5526026 0.1434452 0.1308947 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= 270 270 271 271 271 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15867 LenP2D= 50120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.14D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.54292513171 -1001.59383050453 -0.050905372829 -1001.92778291106 -0.333952406523 -1000.59287805406 1.334904856994 -1001.94155710847 -1.348679054403 -1002.08893085929 -0.147373750819 -1002.09009587447 -0.001165015182 -1002.09027066407 -0.000174789599 -1002.09034244702 -0.000071782948 -1002.09034585181 -0.000003404796 -1002.09071193121 -0.000366079395 -1002.09071278067 -0.000000849459 -1002.09071247566 0.000000305005 -1002.09071291403 -0.000000438371 -1002.09071292963 -0.000000015595 -1002.09071293058 -0.000000000956 -1002.09071293071 -0.000000000129 -1002.09071293073 -0.000000000015 -1002.09071293074 -0.000000000019 -1002.09071293 19 9.982850715868e+02 -6.398833905897e+03 2.366382475884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 4160749568 MDV= 3364343745 LenX= 3364343745 LenY= 3364263780 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.90370202e-01 -1.71314308e+00 2.10526394e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026320686 -0.007496545 0.008955982 -0.020000737 0.053884822 0.000854155 -0.015426751 0.023392352 -0.027143116 0.001364549 -0.002933959 0.001420382 -0.004424006 -0.006930927 0.003128126 0.000627399 -0.001061594 0.002528653 -0.006889176 -0.005036643 -0.003833032 0.002890065 -0.011856858 -0.001287177 0.000494929 0.001328524 -0.003157656 0.006645911 -0.000954883 -0.008987982 0.008852912 -0.010385098 -0.001303982 -0.000394166 -0.001003684 0.004453861 0.001148497 0.002267032 0.011329028 0.003958300 0.005848182 -0.000423462 0.011733848 -0.034521378 0.001955973 -0.009226514 -0.010891057 0.008802783 0.007200917 -0.006053506 0.000799942 -0.000266954 0.000795733 0.000096456 -0.011709434 0.008983737 -0.001608735 0.009666916 -0.012688620 0.001493021 -0.020266881 0.005688690 -0.002884543 0.000941709 -0.001562988 -0.002696682 -0.000043396 -0.001996367 0.002611861 0.004074655 0.001560364 -0.004800622 -0.007227797 0.001242401 -0.001771248 -0.001718424 -0.004061683 0.005154884 -0.001234845 -0.000993552 0.008072456 0.005752808 0.005541771 0.000733807 0.002635521 -0.005629139 -0.001747924 0.001182283 0.003956678 -0.006098067 0.001977132 0.005682138 0.001293164 0.001983047 -0.001254181 0.008071369 0.008580374 -0.001409123 0.000643488 -0.002022370 0.005164304 0.003594379 -0.004383374 -0.003954910 -0.001390465 -0.001278141 0.005165050 0.001692257 -0.004779888 -0.002949853 0.004275926 0.003953298 -0.001637598 -0.003438096 0.004678852 -0.004433820 -0.000664577 0.002482811 0.006083630 0.001008230 -0.005710037 -0.003741859 -0.001053310 0.002772674 0.007257221 -0.007957473 -0.001156340 -0.007067299 -0.000643922 0.002973115 0.005813569 0.001134032 -0.006747970 0.000830530 -0.000753865 0.002717466 -0.002000814 -0.005527343 0.000898181 -0.002785456 0.005846541 -0.006666285 0.000854687 -0.001280135 0.003064633 0.005951977 0.000502659 0.053884822 0.008452717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.10577102796 -1002.10581697489 -0.000045946929 -1002.10581647016 0.000000504730 -1002.10581728945 -0.000000819289 -1002.10581741672 -0.000000127270 -1002.10581744136 -0.000000024644 -1002.10581744294 -0.000000001575 -1002.10581744292 0.000000000012 -1002.10581744299 -0.000000000070 -1002.10581744 9 9.969894259186e+02 -6.351668287086e+03 2.343528865279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 4160749568 MDV= 3364343745 LenX= 3364343745 LenY= 3364263780 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 -18.814763 -18.771660 -18.742869 -10.038315 -9.979069 -9.939867 -9.928536 -9.921486 -9.913491 -9.913180 -9.911558 -9.910675 -9.909392 -9.907608 -9.907339 -9.903133 -9.899284 -9.898894 -9.897805 -9.892336 -9.891499 -9.882448 -9.881908 -1.021833 -0.939689 -0.937333 -0.799336 -0.777555 -0.741086 -0.716410 -0.711685 -0.686881 -0.667583 -0.654253 -0.619956 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1.418189 1.454230 1.494037 1.528680 1.609072 1.650529 1.713132 1.771209 22.343465 22.439479 22.517255 22.554854 22.560404 22.605517 22.620053 22.625004 22.626464 22.634654 22.653041 22.660257 22.682413 22.691473 22.713697 22.725328 22.736548 22.758586 22.787514 22.819098 41.467956 41.558475 41.567005 29.115802 29.116652 29.116990 15.956194 15.954829 15.958450 15.958930 15.953144 15.954665 15.951747 15.954190 15.957111 15.958685 15.953376 15.956764 15.952311 15.953962 15.957424 15.957112 15.955447 15.955479 15.957113 15.957134 2.502793 2.854298 2.615749 1.404374 1.399765 1.428374 1.424795 1.412368 1.576372 1.510278 1.561648 1.385266 1.433219 1.349258 1.747911 1.407753 1.497789 1.400021 1.560488 1.387358 1.462998 1.352133 1.135427 1.129489 1.332749 1.666606 1.814005 1.143723 1.345226 1.279949 1.165098 1.291449 1.155959 1.229142 1.154163 1.615616 1.118846 1.275265 1.357168 1.316781 1.608570 1.551507 1.085824 1.138915 1.469839 1.271989 1.376423 1.385912 1.354126 1.281523 1.246041 1.375952 1.394417 1.294085 2.215338 1.533572 1.403548 1.492549 2.356743 1.363950 1.296315 2.332398 1.744573 2.299779 1.462719 1.735298 1.542927 1.180046 1.175126 1.310965 1.153315 1.230467 1.144495 1.370590 1.376554 1.239027 0.983861 1.161930 1.158077 1.226740 1.260492 1.591375 1.214251 1.274861 1.191118 1.174310 1.446174 1.246386 1.620403 1.474958 1.183949 1.277941 1.211396 1.419964 1.157410 1.025819 1.304932 1.219345 1.339647 1.522025 1.376982 1.427971 1.620862 1.326840 1.401230 1.362404 1.405332 1.604889 1.214208 1.629281 1.260002 1.663717 1.771486 1.471673 1.480683 1.620174 1.469765 1.643997 1.599387 1.765432 1.570337 1.838960 1.494190 1.314004 1.977634 1.432824 1.636951 1.698740 1.795047 1.733751 1.997972 1.904479 1.954988 1.928519 1.760183 2.350360 2.363957 1.882514 2.283354 1.948977 2.170137 1.991562 2.233799 2.527431 2.073451 2.154636 2.155569 2.439597 2.165322 2.015875 2.656000 2.230776 2.342391 2.206131 2.165744 1.959587 1.939633 2.181984 2.035561 1.977472 2.049366 1.901933 2.182627 1.953759 2.479147 2.463295 2.051276 3.017012 2.329164 2.474940 2.224781 2.162725 2.425599 2.183733 2.246177 2.265407 2.336375 2.518444 2.342926 2.503036 2.699737 2.407150 2.646162 2.783295 2.574059 2.550854 2.828075 2.701696 2.792952 2.848065 2.917422 3.034487 2.911843 2.992921 2.823518 2.909247 2.807706 2.895340 2.805275 2.988737 2.845629 2.998863 2.826101 2.775993 2.714871 2.661676 2.854976 2.709544 2.896169 2.627497 2.747592 2.705203 2.828246 2.795819 2.799659 2.805878 2.884798 2.683487 2.733640 2.946040 2.682838 2.936392 2.729835 3.045418 2.887740 2.899376 2.965290 2.942676 3.071262 3.069093 3.176854 3.173792 3.388238 4.709869 5.170665 5.181387 57.411953 57.400817 57.417974 57.410753 57.414047 57.403419 57.404859 57.404112 57.399641 57.401153 57.396725 57.401955 57.383183 57.383505 57.396256 57.388547 57.405647 57.396588 57.403070 57.388193 105.852534 105.839148 105.842844 9.969894259186D+02 PT7227S Wed May 3 09:50:36 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 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 O 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13236 0.85935 0.95275 0.89594 1.05223 1.20634 1.18625 0.28837 0.44515 0.40222 1.13253 0.85915 0.97570 0.86598 1.29631 1.09338 0.97632 0.40612 0.24685 0.35924 1.13253 0.85914 0.97579 0.85729 1.24312 1.07050 1.06287 0.41595 0.36754 0.24660 1.17437 0.81379 0.71404 0.61850 0.85246 0.86268 0.85155 -0.05089 -0.02194 -0.05177 1.17431 0.81397 0.71122 0.67082 0.83731 0.85240 0.92949 0.05144 -0.01391 0.13992 1.17438 0.81383 0.72263 0.55859 0.86683 0.85267 0.85045 -0.01154 -0.01275 -0.07342 1.17431 0.81413 0.72038 0.67013 0.87903 0.87609 0.89657 0.12927 0.15717 0.15349 1.17430 0.81409 0.72173 0.67392 0.90963 0.83467 0.90880 0.18300 0.10462 0.16946 1.17427 0.81418 0.71995 0.64549 0.85503 0.91569 0.89301 0.07740 0.18387 0.15913 1.17422 0.81400 0.71918 0.69058 0.87456 0.90976 0.91080 0.13943 0.18518 0.20272 1.17442 0.81363 0.75262 0.47123 0.90592 0.91682 0.74622 -0.14374 -0.19100 0.18509 1.17426 0.81415 0.72151 0.73969 0.92429 0.91564 0.86246 0.23856 0.26920 0.15652 1.17422 0.81422 0.72083 0.75244 0.93027 0.92656 0.85960 0.21857 0.24169 0.15298 1.17433 0.81367 0.74577 0.51700 0.91842 0.90463 0.79329 -0.07513 -0.10361 0.24032 1.17463 0.81363 0.78768 0.39570 0.91654 0.87101 0.66921 0.16386 0.06210 0.17723 1.17472 0.81373 0.80870 0.27270 0.78213 0.75918 0.86562 0.09653 0.18428 0.13570 1.17434 0.81395 0.74861 0.55822 0.91949 0.93722 0.77119 0.01846 0.19282 0.25805 1.17435 0.81380 0.74814 0.61760 0.91779 0.95904 0.74074 0.16890 0.20754 0.22194 1.17442 0.81391 0.75554 0.41498 0.90778 0.91632 0.75419 -0.16119 -0.36231 0.19513 1.17441 0.81394 0.75131 0.58372 0.92605 0.92875 0.74979 0.18658 0.14107 0.25237 1.17432 0.81407 0.72144 0.61488 0.85625 0.90621 0.85663 0.09858 0.16007 0.04135 1.17427 0.81433 0.72630 0.69331 0.91888 0.90196 0.87791 0.21687 0.20507 0.16402 1.17427 0.81433 0.72627 0.69308 0.90867 0.90811 0.88180 0.20468 0.21563 0.16728 0.51066 0.21547 0.51540 0.25493 0.51624 0.28448 0.51531 0.27265 0.51411 0.25448 0.51395 0.27992 0.51368 0.26172 0.50860 0.23456 0.50813 0.24102 0.51524 0.26424 0.51270 0.25609 0.51219 0.25226 0.51309 0.24862 0.51387 0.25209 0.50913 0.24261 0.51848 0.23479 0.51049 0.20511 0.51638 0.24794 0.47254 0.14962 0.51827 0.27485 0.51084 0.26719 0.51095 0.27682 0.51095 0.26419 0.51101 0.26527 0.51096 0.27625 0.51090 0.26801 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420958 -0.211581 -0.231342 0.237217 -0.166966 0.258322 -0.470569 -0.494218 -0.438015 -0.620430 0.368785 -0.816272 -0.791374 0.071310 -0.031562 0.106700 -0.392349 -0.569837 0.591230 -0.507991 -0.243811 -0.692931 -0.694119 0.273872 0.229666 0.199282 0.212038 0.231412 0.206135 0.224606 0.256847 0.250842 0.220518 0.231213 0.235549 0.238286 0.234045 0.248254 0.246728 0.284400 0.235677 0.377841 0.206878 0.221972 0.212225 0.224864 0.223729 0.212791 0.221092 0.00000 5.03035939e-01 -1.72427986e+00 3.53106588e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2786 -4.3827 0.8975 4.6528 -118.1554 -143.3935 -141.6920 5.2053 1.4980 0.3565 16.2583 -8.9799 -7.2784 5.2053 1.4980 0.3565 13.9594 -37.3200 7.5480 24.6514 19.7163 -36.4356 8.3757 1.5749 -8.0194 -2.9091 -8021.9198 -1875.2641 -987.5634 230.1942 -234.7430 142.1156 -19.6916 -32.2336 22.0655 -1645.9836 -1614.6707 -471.3339 -56.4725 -25.8964 15.2808 0 -1002.1058174 5.457E-9 2.819E-5 12.0876283,-6.6763359,-5.4112924,3.8699788,1.1137092,0.2650482 C01 [X(C20H26O3)] 0.5030359 -1.7242799 0.3531066 @ 0.000045807 -0.000011884 0.000030910 -0.000019322 0.000043977 0.000005685 0.000013190 -0.000009856 -0.000015300 0.000014725 0.000053663 0.000005272 -0.000036645 -0.000007840 -0.000003718 0.000073504 0.000046847 -0.000083417 0.000010671 -0.000044488 -0.000018470 0.000009561 0.000014482 0.000010115 -0.000010241 0.000012674 0.000026280 -0.000044508 0.000022439 -0.000009303 0.000000556 0.000027564 0.000032872 -0.000021120 -0.000006873 0.000007263 0.000028242 0.000004388 0.000047859 0.000047642 0.000029186 0.000029891 0.000062367 -0.000102115 -0.000075048 -0.000116649 -0.000030603 0.000055903 -0.000029020 -0.000014607 -0.000025561 -0.000115720 -0.000041975 -0.000008146 0.000079478 0.000071219 0.000016724 0.000016992 -0.000030021 0.000001973 -0.000039181 -0.000003009 -0.000003355 0.000006915 -0.000011542 0.000013138 0.000013827 -0.000006583 -0.000021008 -0.000000454 -0.000004157 0.000012273 0.000001861 -0.000001515 0.000009476 -0.000004570 0.000016516 0.000000974 0.000011540 0.000016316 -0.000008102 0.000001875 -0.000007831 -0.000006532 -0.000000047 0.000005176 0.000000882 -0.000002085 -0.000011057 -0.000000230 -0.000011251 -0.000004438 0.000006491 0.000003551 -0.000004146 -0.000001443 0.000002289 0.000011710 0.000002647 0.000003177 -0.000009443 0.000002243 0.000016289 0.000009560 0.000004778 0.000000475 -0.000003225 -0.000012929 -0.000001303 0.000001514 -0.000017389 -0.000012792 0.000004763 -0.000004785 0.000000755 0.000000118 -0.000001523 0.000018985 0.000003208 -0.000004014 0.000006542 0.000006695 -0.000000044 -0.000031282 -0.000030111 0.000009647 0.000003352 0.000003606 -0.000000032 -0.000004705 -0.000005001 -0.000009423 0.000009813 -0.000002300 -0.000007484 -0.000001991 -0.000002759 0.000003862 -0.000001825 0.000004008 -0.000005842 0.000008443 0.000000769 0.000004809 -0.000007712 -0.000003019 0.000001130 288.2121999999998 AuxInfo=1/0/N:22,23,12,13,9,20,17,7,8,18,10,21,19,14,11,15,5,16,4,6,2,1,3/E:(1,2)/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,23.1/rA:49OO1O1CCCCCCCC3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s4;s4;s6;s11;s2s10s14;s1s3s6;s11;s14;s18;s17s19;s19;s21;s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s18;s20;s1;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000029212 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,12,13,9,20,17,7,8,18,10,21,19,14,11,15,5,16,4,6,2,1,3/E:(1,2)/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,23.1/rA:49OO1O1CCCCCCCC3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s4;s4;s6;s11;s2s10s14;s1s3s6;s11;s14;s18;s17s19;s19;s21;s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s18;s20;s1;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9462.inp" -scrdir="/scratch/" chk=000029212-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 000029212 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000122 0.000033 0.021764 0.005520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.061202e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2009.0441724993 282 656 282 85 85 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:22,23,12,13,9,20,17,7,8,18,10,21,19,14,11,15,5,16,4,6,2,1,3/E:(1,2)/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,23.1/rA:49OO1O1CCCCCCCC3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s4;s4;s6;s11;s2s10s14;s1s3s6;s11;s14;s18;s17s19;s19;s21;s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s18;s20;s1;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.368066 0.000000 2.307341 5.081580 0.000000 5.053712 4.314036 4.199575 0.000000 3.761739 3.688048 2.847416 1.568185 0.000000 2.449484 4.946330 2.505492 2.653658 1.577876 0.000000 5.235817 5.666833 4.350350 1.579538 2.554959 3.104910 0.000000 3.095331 6.259565 3.322848 2.901896 2.591365 1.577765 2.559451 0.000000 4.162177 6.329984 3.560059 2.631241 2.786112 2.570937 1.553033 1.537802 0.000000 4.330409 2.432551 3.515151 2.587796 1.543937 2.583571 3.946253 3.943604 4.328235 0.000000 6.275513 3.706397 5.021606 1.547336 2.536738 3.984217 2.562004 4.398664 3.871557 2.936951 0.000000 5.637630 4.987676 5.341415 1.564553 2.622347 3.223445 2.570169 3.350462 3.527242 3.204648 2.483552 0.000000 2.742368 5.309602 3.675322 3.537099 2.637236 1.552912 4.270357 2.549189 3.878836 2.947419 4.831081 3.453791 0.000000 6.527954 2.418224 5.121100 2.613127 2.897583 4.461245 3.828942 5.272481 4.925035 2.574099 1.428370 3.440521 5.172957 0.000000 5.700737 1.267451 4.444894 3.046933 2.554810 3.948625 4.425283 5.137495 5.154874 1.523497 2.550592 3.791634 4.450574 1.495230 0.000000 1.404576 5.273757 1.252661 3.865097 2.511623 1.541830 4.106533 2.482350 3.229876 3.252851 4.977563 4.705670 2.527820 5.226284 4.510696 0.000000 7.491610 4.846131 6.187268 2.568868 3.842650 5.177549 2.959250 5.274883 4.466749 4.351874 1.417516 3.197503 6.056653 2.428139 3.818972 6.192832 0.000000 7.872939 2.834554 6.314133 3.912512 4.300619 5.871443 4.960066 6.645289 6.159415 3.865075 2.475640 4.629342 6.569996 1.419970 2.496553 6.554159 2.800510 0.000000 8.876828 4.244313 7.281582 4.440720 5.196282 6.749015 5.193861 7.264096 6.560121 5.044794 2.894016 5.071967 7.527697 2.473330 3.812781 7.525406 2.468315 1.409864 0.000000 8.680350 5.058901 7.200473 3.878931 4.979821 6.424845 4.324550 6.641747 5.798053 5.211016 2.468880 4.444939 7.275837 2.809580 4.303041 7.340905 1.410144 2.415832 1.420089 0.000000 10.317175 5.208083 8.631539 5.970990 6.683376 8.248277 6.670961 8.786221 8.036940 6.416705 4.424399 6.546400 9.006428 3.882048 5.060656 8.959226 3.872677 2.567953 1.530420 2.570133 0.000000 10.578340 5.389363 8.675321 6.705389 7.170074 8.737147 7.320460 9.351133 8.532446 6.879922 5.195118 7.537122 9.622506 4.479182 5.454076 9.203850 4.816269 3.158901 2.546995 3.635143 1.552276 0.000000 10.983913 5.361749 9.464448 6.702105 7.356387 8.901020 7.636155 9.577080 9.021473 6.816786 5.204379 7.012744 9.431835 4.475310 5.424551 9.687980 4.823443 3.154155 2.548188 3.638802 1.552252 2.554884 0.000000 3.852450 3.746727 2.283077 2.144196 1.108917 2.156834 2.672263 2.975517 2.755616 2.136257 2.740364 3.527666 3.489794 2.988127 2.737942 2.456459 3.935144 4.255342 5.122376 4.962104 6.551117 6.820445 7.391808 0.000000 5.880668 5.739734 4.604252 2.208907 3.108995 3.901494 1.105381 3.465427 2.171592 4.401822 2.555240 3.415358 5.198294 3.759393 4.568866 4.650771 2.639386 4.675838 4.741270 3.838632 6.134179 6.653080 7.266025 2.867175 0.000000 5.987384 6.463532 5.367362 2.200512 3.440606 3.834364 1.107833 3.029884 2.183797 4.736133 3.082811 2.541512 4.757272 4.473777 5.202227 4.988186 3.119609 5.511431 5.549973 4.483755 6.984797 7.800411 7.900450 3.734273 1.775126 0.000000 3.844798 6.647914 4.347596 3.010484 3.081954 2.193713 2.770491 1.106424 2.180673 4.290671 4.550778 2.920117 2.581649 5.530825 5.484733 3.399120 5.320577 6.893014 7.434151 6.719348 8.961296 9.691271 9.654938 3.725432 3.828305 2.857149 0.000000 2.681639 7.086373 3.407933 3.992704 3.501012 2.207940 3.524862 1.105733 2.197043 4.766750 5.465367 4.416366 2.953026 6.283732 6.036855 2.529078 6.334450 7.657613 8.306188 7.693715 9.820098 10.313937 10.637607 3.739116 4.329250 3.948171 1.769387 0.000000 4.839616 7.411185 4.437555 3.537905 3.880190 3.532313 2.183439 2.181660 1.106542 5.418669 4.714949 4.229107 4.702009 5.879641 6.222298 4.107316 5.067904 7.048510 7.297728 6.387194 8.738747 9.258763 9.783231 3.837495 2.641868 2.365378 2.562783 2.488187 0.000000 3.948379 6.168721 2.871093 3.108225 2.884199 2.775881 2.195536 2.169417 1.107239 4.366037 4.113601 4.300282 4.269634 4.963066 5.098301 2.911339 4.775557 6.138045 6.608460 5.986821 8.033608 8.328314 9.099743 2.436471 2.369165 3.059808 3.089419 2.559635 1.771834 0.000000 3.874406 2.559287 3.117156 3.553767 2.203239 2.783580 4.746640 4.314008 4.841705 1.105170 3.948827 4.212370 3.036033 3.440862 2.133735 2.949676 5.362244 4.606757 5.878544 6.165774 7.171188 7.459241 7.546796 2.505739 5.172113 5.614678 4.803113 4.938821 5.937183 4.705589 0.000000 4.695532 2.907310 4.363819 2.885949 2.200461 2.898946 4.358158 4.194226 4.806555 1.109363 3.332328 2.916643 2.703878 3.062955 2.134570 3.838236 4.672293 4.292016 5.419121 5.545059 6.772705 7.419790 6.976580 3.077783 4.981132 4.947194 4.273221 5.031250 5.839347 5.057925 1.774574 0.000000 5.244244 5.797298 5.361613 2.228502 2.968758 2.995308 2.787568 2.820449 3.325434 3.725945 3.471823 1.103091 3.010062 4.446369 4.615684 4.530016 4.155716 5.694783 6.153655 5.463645 7.635762 8.604306 8.113005 3.916792 3.818945 2.609889 2.102017 3.777309 3.887163 4.244256 4.583524 3.365747 0.000000 5.841361 4.466480 5.626799 2.226600 2.861052 3.531823 3.549116 4.047395 4.433747 2.872906 2.784815 1.105010 3.412600 3.308765 3.407906 4.967247 3.656395 4.443796 5.061328 4.699081 6.471434 7.491475 6.711054 3.862777 4.316806 3.633587 3.644094 5.066941 5.227085 5.099747 3.866098 2.268704 1.791759 0.000000 6.672914 5.613180 6.275421 2.196000 3.561650 4.252760 2.842601 4.150418 4.054336 4.138052 2.646335 1.105012 4.529905 3.752762 4.440079 5.713197 2.842912 4.706616 4.847030 4.014617 6.244150 7.378436 6.711002 4.328109 3.518217 2.454936 3.631590 5.207634 4.572421 4.883268 5.196749 3.861941 1.779854 1.778787 0.000000 2.895139 4.841749 3.765252 4.099914 2.970622 2.219612 5.054116 3.527056 4.751872 2.725406 5.167599 4.081518 1.103049 5.208017 4.209631 2.761914 6.495682 6.540264 7.643646 7.594191 9.058155 9.599377 9.370146 3.750457 5.886283 5.636835 3.669975 3.881406 5.656597 4.980648 2.503299 2.418694 3.839902 3.778919 5.175013 0.000000 3.818449 5.400259 4.572737 3.298638 2.858553 2.195073 4.160353 2.866252 4.084571 3.100037 4.562819 2.749768 1.102486 5.008899 4.467889 3.491059 5.685656 6.369897 7.229962 6.904060 8.702515 9.480671 9.037719 3.890592 5.162344 4.436681 2.495212 3.476561 4.848654 4.690862 3.493346 2.546936 2.229782 2.609728 3.765489 1.786869 0.000000 2.488548 6.364550 4.053426 4.419137 3.577607 2.191123 4.884709 2.702506 4.207970 4.018726 5.810125 4.272586 1.102465 6.238966 5.531571 2.806833 6.972986 7.645303 8.570303 8.244924 10.062992 10.671734 10.516768 4.312118 5.850351 5.283279 2.667213 2.703732 4.849640 4.616664 3.987657 3.789781 3.606548 4.332963 5.288814 1.776430 1.789451 0.000000 7.651816 5.826475 6.500938 2.760334 4.219673 5.328635 2.641602 5.100174 4.173198 5.000536 2.177861 3.206251 6.227980 3.428739 4.719319 6.417284 1.095557 3.895752 3.447904 2.162346 4.732018 5.697660 5.707246 4.352179 2.346959 2.461007 5.036860 6.125118 4.560085 4.635948 6.020828 5.261229 3.978931 3.914632 2.638576 6.828217 5.805712 7.033907 0.000000 8.227104 2.442138 6.643715 4.761344 4.876229 6.412948 5.897538 7.363586 6.986160 4.145407 3.443205 5.452501 7.016810 2.149229 2.633540 6.952438 3.895524 1.096207 2.190757 3.428266 2.808036 3.069359 3.053275 4.795898 5.637023 6.516278 7.661253 8.333608 7.931351 6.879591 4.690065 4.567044 6.494052 5.111835 5.628142 6.819255 6.884303 8.106732 4.991010 0.000000 9.607594 6.134205 8.129344 4.739681 5.952007 7.335514 4.946456 7.391278 6.437415 6.278689 3.453909 5.198891 8.205074 3.907064 5.400485 8.274526 2.171025 3.413721 2.177360 1.097570 2.768620 3.865821 3.868704 5.915593 4.379756 4.929646 7.413445 8.427268 6.882556 6.664192 7.245688 6.582068 6.159056 5.533549 4.591843 8.589881 7.786826 9.135571 2.476413 4.346570 0.000000 0.995883 6.783417 2.359794 5.810344 4.458354 3.308008 5.919624 3.904923 4.778903 4.966534 6.936559 6.529337 3.705749 7.102580 6.230320 1.963441 8.147106 8.389303 9.417279 9.282437 10.813787 10.945501 11.524796 4.344444 6.443726 6.735227 4.742224 3.394861 5.406355 4.367981 4.371338 5.445061 6.189302 6.736453 7.555037 3.723682 4.793528 3.451016 8.339790 8.678527 10.212638 0.000000 10.956037 6.206233 9.282321 6.381487 7.279624 8.810422 6.888937 9.176682 8.313863 7.187542 4.870380 6.895919 9.613454 4.616952 5.926178 9.587745 4.012129 3.446816 2.143658 2.603410 1.109178 2.165024 2.164932 7.150583 6.287941 7.065637 9.296606 10.216084 8.901355 8.367501 8.010563 7.520849 7.957521 6.938145 6.435891 9.768117 9.254171 10.639031 4.669443 3.860803 2.336091 11.477217 0.000000 10.122719 4.643150 8.216557 6.632551 6.866790 8.421522 7.394998 9.199787 8.505186 6.397557 5.179897 7.509497 9.253821 4.212128 4.919555 8.781700 5.103500 2.918537 2.832010 4.110095 2.204166 1.105701 2.830744 6.499293 6.802768 7.990450 9.598150 10.132451 9.324031 8.235811 6.852072 6.969249 8.566742 7.361178 7.503405 9.116420 9.186739 10.313808 6.086624 2.486211 4.579946 10.444929 3.095975 0.000000 11.670585 6.328028 9.751009 7.783335 8.269817 9.838976 8.381845 10.449732 9.612656 7.938290 6.260496 8.560057 10.702180 5.545002 6.486313 10.299242 5.800325 4.186131 3.506727 4.532713 2.199287 1.105924 2.785746 7.923588 7.693393 8.818870 10.773946 11.415445 10.313369 9.407492 8.498610 8.444292 9.637074 8.487301 8.345898 10.657653 10.539079 11.758167 6.632126 3.993620 4.581973 12.024171 2.507602 1.787464 0.000000 10.332505 5.698604 8.326760 6.555459 7.026864 8.554458 6.953487 9.050155 8.095569 6.947274 5.112831 7.546313 9.586473 4.585266 5.623293 8.938294 4.659436 3.461170 2.797003 3.576232 2.208035 1.104903 3.524363 6.544853 6.163275 7.464545 9.462276 9.967042 8.754576 7.812931 7.514178 7.601852 8.567109 7.650543 7.396449 9.642004 9.513507 10.592731 5.442183 3.575932 3.737771 10.653229 2.518820 1.785901 1.792519 0.000000 11.031514 5.650125 9.687084 6.547033 7.346815 8.836469 7.511432 9.444169 8.956975 6.836130 5.126461 6.619570 9.252210 4.575748 5.570582 9.773717 4.670566 3.450977 2.797397 3.581733 2.208251 3.524615 1.104992 7.531662 7.252619 7.641122 9.395630 10.531868 9.681966 9.168958 7.659125 6.840272 7.698066 6.282708 6.208291 9.243362 8.739170 10.320001 5.458206 3.549246 3.743158 11.651249 2.520406 3.851703 3.799882 4.384197 0.000000 12.040915 6.306559 10.461546 7.780215 8.432594 9.985421 8.658728 10.652599 10.049611 7.884549 6.267937 8.100671 10.531208 5.542489 6.462782 10.735642 5.805207 4.183438 3.507337 4.534339 2.199016 2.787412 1.105858 8.421909 8.229420 8.906474 10.740766 11.709147 10.786796 10.097909 8.577121 8.057764 9.199595 7.805467 7.759843 10.452128 10.141876 11.617816 6.638829 3.983200 4.582301 12.555762 2.505634 3.164448 2.560600 3.799853 1.792364 0.000000 10.565800 4.612292 9.080179 6.633059 7.072430 8.601931 7.723550 9.442322 9.018330 6.330478 5.193284 6.965649 9.051457 4.211295 4.888736 9.310832 5.114002 2.916037 2.835472 4.116257 2.204116 2.828286 1.105699 7.122544 7.429546 8.095901 9.564195 10.478508 9.868853 9.048104 6.954275 6.479701 8.057314 6.536059 6.825159 8.868832 8.714445 10.151031 6.099445 2.467479 4.584748 11.077144 3.095874 2.655147 3.157899 3.850574 1.786555 1.787047 0.000000 C20H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:22,23,12,13,9,20,17,7,8,18,10,21,19,14,11,15,5,16,4,6,2,1,3/E:(1,2)/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,23.1/rA:49OO1O1CCCCCCCC3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s4;s4;s6;s11;s2s10s14;s1s3s6;s11;s14;s18;s17s19;s19;s21;s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s18;s20;s1;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5526026 0.1434452 0.1308947 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= 18145 NPrTT= 91512 LenC2= 15867 LenP2D= 50120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.14D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.58053659629 -1001.58360360390 -0.003067007609 -1001.91721181206 -0.333608208160 -1001.66229651737 0.254915294694 -1002.06673765163 -0.404441134261 -1002.10462455541 -0.037886903786 -1002.10540756436 -0.000783008948 -1002.10554416183 -0.000136597471 -1002.10556315086 -0.000018989024 -1002.10556722815 -0.000004077292 -1002.10580457582 -0.000237347677 -1002.10580501061 -0.000000434784 -1002.10580499510 0.000000015507 -1002.10580536843 -0.000000373328 -1002.10580540231 -0.000000033877 -1002.10580540457 -0.000000002263 -1002.10580540490 -0.000000000327 -1002.10580540488 0.000000000020 -1002.10580540488 -0.000000000004 -1002.10580540 19 9.969894848961e+02 -6.351668320005e+03 2.343528857204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491394. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.12D+02 9.80D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.35D+02 2.42D+00. 147 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 2.04D-01 3.58D-02. 147 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 7.60D-05 7.96D-04. 78 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 8.45D-09 1.40D-05. 6 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.00D-12 6.49D-08. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.22D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 675 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.989 1.726 212.939 -10.419 -2.516 162.096 435.003 3.668 445.109 -34.805 -3.602 284.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6385.400S Wed May 3 10:17:27 2017 -18.81476 -18.77166 -18.74287 -10.03831 -9.97907 -9.93987 -9.92854 -9.92148 -9.91349 -9.91318 -9.91156 -9.91068 -9.90939 -9.90761 -9.90734 -9.90313 -9.89928 -9.89889 -9.89780 -9.89234 -9.89150 -9.88245 -9.88191 -1.02183 -0.93969 -0.93733 -0.79934 -0.77756 -0.74109 -0.71641 -0.71169 -0.68688 -0.66758 -0.65425 -0.61996 -0.61549 -0.61199 -0.59387 -0.57068 -0.56483 -0.54274 -0.52749 -0.51154 -0.48747 -0.46457 -0.45147 -0.44098 -0.43125 -0.42335 -0.42153 -0.41452 -0.40451 -0.39436 -0.39003 -0.38633 -0.38054 -0.37257 -0.37039 -0.36909 -0.36481 -0.36216 -0.35455 -0.35305 -0.34348 -0.33980 -0.33822 -0.33304 -0.32762 -0.31901 -0.31797 -0.31424 -0.30610 -0.30370 -0.29870 -0.29005 -0.28886 -0.28363 -0.27961 -0.26978 -0.26725 -0.26270 -0.23335 -0.22852 -0.21631 -0.19203 -0.08768 -0.05755 -0.04097 0.00133 0.02991 0.07167 0.07335 0.08242 0.08483 0.09259 0.09728 0.10355 0.10826 0.10889 0.11371 0.11428 0.11816 0.12436 0.12966 0.13152 0.13580 0.13923 0.14608 0.14867 0.15077 0.15305 0.15881 0.16375 0.16740 0.16960 0.17400 0.18004 0.18324 0.18919 0.19421 0.19631 0.19755 0.20217 0.20667 0.21368 0.21500 0.22003 0.22125 0.22459 0.23194 0.24111 0.24436 0.25013 0.25434 0.26119 0.26609 0.27370 0.27803 0.28362 0.29299 0.29813 0.30452 0.30513 0.30878 0.31450 0.32674 0.32819 0.33334 0.33726 0.34475 0.34822 0.35723 0.36371 0.37056 0.37447 0.38003 0.38341 0.39177 0.39465 0.40509 0.40654 0.41241 0.41693 0.42171 0.42475 0.42755 0.43824 0.44891 0.44997 0.45919 0.46138 0.46647 0.47732 0.48399 0.48993 0.49237 0.51175 0.51803 0.52120 0.53633 0.54134 0.55174 0.55867 0.56507 0.57643 0.58971 0.59588 0.59918 0.60933 0.62396 0.63280 0.64835 0.65449 0.65744 0.67394 0.69665 0.70160 0.71458 0.73508 0.76100 0.77824 0.78981 0.79857 0.82489 0.83297 0.84190 0.85259 0.86250 0.87792 0.88783 0.90895 0.92292 0.93094 0.94936 0.95376 0.95762 0.96950 0.98094 1.00507 1.00817 1.01506 1.01801 1.02298 1.05554 1.06461 1.07845 1.08569 1.10366 1.11476 1.11994 1.12917 1.12974 1.13350 1.14096 1.15835 1.16949 1.17904 1.18771 1.19310 1.21030 1.21957 1.22558 1.23282 1.24203 1.26266 1.26592 1.28962 1.33396 1.35034 1.37520 1.38393 1.41819 1.45423 1.49405 1.52868 1.60907 1.65053 1.71313 1.77121 22.34347 22.43948 22.51726 22.55485 22.56040 22.60552 22.62005 22.62500 22.62646 22.63465 22.65304 22.66026 22.68241 22.69147 22.71370 22.72533 22.73655 22.75859 22.78751 22.81910 41.46796 41.55848 41.56700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420962 -0.211581 -0.231342 0.237207 -0.166894 0.258251 -0.470558 -0.494181 -0.437998 -0.620418 0.368762 -0.816287 -0.791372 0.071334 -0.031567 0.106722 -0.392356 -0.569825 0.591249 -0.508005 -0.243787 -0.692937 -0.694145 0.273850 0.229662 0.199278 0.212025 0.231407 0.206131 0.224600 0.256849 0.250830 0.220519 0.231216 0.235558 0.238284 0.234046 0.248250 0.246726 0.284385 0.235686 0.377837 0.206873 0.221970 0.212225 0.224864 0.223731 0.212795 0.221093 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 O O O C C C C C C C C C C C C C C C C C C C C -0.043125 -0.211581 -0.231342 0.237207 0.106956 0.258251 -0.041618 -0.050748 -0.007267 -0.112739 0.368762 -0.128993 -0.070791 0.071334 -0.031567 0.106722 -0.145630 -0.285440 0.591249 -0.272320 -0.036914 -0.033878 -0.036527 0.00000 -5.19940612e-01 1.72619244e+00 3.17637445e-01 2.86989084e+02 1.72602658e+00 2.12938950e+02 -1.04187150e+01 -2.51631147e+00 1.62096118e+02 -9.5881 -7.8644 -0.0005 -0.0005 0.0008 3.4008 25.1251 26.4670 37.4658 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0629 26.3443 37.1242 54.5787 87.9047 99.7082 115.8176 128.3857 152.9468 181.7486 189.8250 208.9387 214.5758 223.6696 239.8054 242.8228 261.2247 275.2227 283.8795 291.3137 318.7957 326.3700 332.8337 340.0062 360.9432 384.6147 411.3224 444.2267 447.2244 452.6564 476.7398 498.3332 502.0360 556.0120 562.3224 592.8340 605.0045 613.4609 616.9134 675.2539 687.0484 695.5977 718.6630 731.2919 769.8539 794.1386 827.1875 846.4994 849.5759 865.6497 885.3831 903.7908 916.0909 917.7524 920.4218 947.8565 955.2652 966.1050 976.0979 981.9339 1009.4426 1021.7605 1034.3006 1054.7207 1068.0705 1078.8488 1083.4931 1100.2547 1113.3355 1123.1168 1133.1658 1139.2864 1145.3092 1164.4447 1184.7097 1194.0701 1207.9397 1211.4534 1215.4896 1242.7511 1260.1174 1269.6886 1270.7017 1290.2218 1296.0266 1308.3494 1324.5185 1335.2157 1337.9487 1353.1055 1365.4337 1375.5947 1378.9147 1384.2877 1385.6909 1395.4429 1397.0223 1415.1138 1438.0150 1463.6359 1466.5927 1468.3510 1473.1825 1475.6700 1478.3507 1479.4401 1480.6891 1485.5033 1486.3337 1491.5449 1495.6486 1566.2674 1582.1552 1623.7718 1635.6193 2974.2265 2975.8751 2976.9709 2977.2781 2979.4619 2982.8952 2988.9608 2994.3868 2994.6988 3001.9979 3034.8705 3047.0441 3052.5911 3055.1541 3070.4192 3071.8732 3076.2560 3077.0604 3082.0291 3086.8153 3096.0677 3105.2065 3112.6372 3134.9737 3142.4170 3507.7512 9.2619 3.9400 4.4077 3.8850 4.4372 3.4381 3.5337 3.8065 3.1008 2.7254 3.8203 1.1350 2.5990 2.1449 1.2060 1.4112 1.5020 2.7718 1.9430 2.1018 2.7415 3.8736 3.5313 2.9820 2.6675 3.7384 3.1578 3.8551 3.3640 3.8368 3.8996 2.8803 4.4548 3.1158 2.9778 2.9385 1.7852 2.4307 2.2559 4.0659 3.6832 3.9681 3.7392 4.4743 3.5148 2.7182 1.7684 2.9565 1.5037 2.0677 2.3848 2.6153 2.1993 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