Gaussian 09 GINC-KIMIK2072 CBGUSER 000153916 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:17,21,24,23,25,26,19,18,20,22,13,10,15,16,8,11,9,12,14,7,6,5,4,3,1,2/E:(13,14)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50OONNCC3C3C3C3CC3C3C3C3CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s6;;s6;s4s8;s8s9;s6;s7s8;s3s12;s1s5;s2s5;s5;s9;s11;s12;s3;s14;s18;s19s23;s20;s22s25;s10;s10;s13;s4;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31980.inp" -scrdir="/scratch/" chk=000153916.chk nprocshared=4 mem=3GB #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 000153916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 26 15 49 16 50 7 14 21 5 10 30 15 16 17 7 9 12 13 10 11 13 11 18 27 28 19 14 20 29 22 31 32 33 34 35 36 37 23 38 24 39 25 40 41 42 43 26 44 24 45 46 26 47 48 1.4228 0.9721 1.4225 0.9719 1.3726 1.3701 1.4504 1.4552 1.4608 1.0202 1.542 1.5409 1.5363 1.3987 1.4383 1.4481 1.3966 1.4998 1.3968 1.3928 1.4232 1.4123 1.0905 1.0954 1.4038 1.3971 1.4146 1.0858 1.4007 1.0939 1.0964 1.0961 1.0918 1.0966 1.0959 1.0966 1.3964 1.0829 1.3935 1.0854 1.4012 1.0842 1.0925 1.0928 1.0916 1.3945 1.0846 1.3893 1.0863 1.0861 1.3893 1.0869 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 7 7 14 5 5 10 4 4 4 15 15 16 7 7 9 3 3 6 10 10 11 6 6 11 4 4 4 8 8 27 8 8 9 6 6 14 7 7 8 3 3 12 1 1 1 5 5 31 2 2 2 5 5 33 5 5 5 35 35 36 9 9 23 11 11 24 12 12 25 3 3 3 41 41 42 14 14 26 18 18 24 19 19 23 20 20 26 22 22 25 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 49 50 14 21 21 10 30 30 15 16 17 16 17 17 9 12 12 6 13 13 11 13 13 11 18 18 8 27 28 27 28 28 9 19 19 14 20 20 8 29 29 12 22 22 5 31 32 31 32 32 5 33 34 33 34 34 35 36 37 36 37 37 23 38 38 24 39 39 25 40 40 41 42 43 42 43 43 26 44 44 24 45 45 23 46 46 26 47 47 25 48 48 107.4787 107.8299 111.0168 124.5434 124.4398 110.8016 109.7803 109.4494 108.4166 108.4169 107.8389 112.5425 110.5124 108.9814 117.6865 106.2949 136.0187 107.9068 128.5268 123.5664 122.133 116.4578 121.4092 118.9814 122.7411 118.2774 112.0815 115.4822 111.1851 108.6076 105.0327 103.6332 120.3117 120.0579 119.6303 107.4968 135.3334 117.1698 118.0448 120.9959 120.9593 107.2847 129.3041 123.4112 111.6884 109.6718 105.7119 114.8471 109.2747 105.0431 110.9132 107.3717 104.8948 111.3626 114.1265 107.7569 111.6245 111.3888 111.5182 107.1818 107.2864 107.6034 121.0773 121.6856 117.2371 120.9138 123.1825 115.8924 120.1799 121.7403 118.0798 109.5224 108.0033 110.2455 110.6754 107.8734 110.5239 117.8826 122.1811 119.9351 120.1727 119.8611 119.9662 119.9284 120.0498 120.0212 120.7574 119.4894 119.7532 120.5992 119.6238 119.7769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 49 50 50 50 14 14 21 21 7 7 21 21 7 7 7 14 14 14 10 10 10 30 30 30 5 5 5 30 30 30 4 4 4 16 16 16 17 17 17 4 4 4 15 15 15 17 17 17 4 4 4 15 15 15 16 16 16 9 9 12 12 7 7 12 12 7 7 9 9 3 3 6 6 11 11 11 13 13 13 10 10 13 13 10 10 11 11 6 6 18 18 6 6 11 11 8 8 9 9 6 6 20 20 6 6 14 14 3 3 12 12 9 9 38 38 11 11 39 39 12 12 40 40 14 14 44 44 18 18 45 45 20 20 47 47 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 15 15 15 16 16 16 7 7 7 7 14 14 14 14 21 21 21 21 21 21 5 5 5 5 5 5 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 18 18 18 18 19 19 19 19 14 14 14 14 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 5 31 32 5 33 34 6 13 6 13 12 22 12 22 41 42 43 41 42 43 15 16 17 15 16 17 8 27 28 8 27 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 35 36 37 35 36 37 35 36 37 3 13 3 13 11 18 11 18 14 20 14 20 8 29 8 29 4 27 28 4 27 28 9 19 9 19 7 29 7 29 8 19 8 19 23 38 23 38 24 39 24 39 3 22 3 22 25 40 25 40 26 44 26 44 24 45 24 45 23 46 23 46 26 47 26 47 25 48 25 48 19 46 19 46 22 48 22 48 -58.6765 69.8165 -177.4218 -69.099 169.0212 54.5727 -0.0111 179.9991 -179.98 0.0303 0.0071 179.9936 179.976 -0.0374 -35.4482 85.157 -153.9933 144.587 -94.8078 26.0419 60.1328 -62.3299 179.8114 -178.8597 58.6776 -59.1811 -179.5586 55.356 -62.3378 59.2384 -65.8469 176.4592 57.2249 -68.4652 173.8285 177.1416 51.4516 -66.2547 -60.7648 173.5451 55.8389 -177.0292 -57.5129 64.7638 63.0542 -177.4294 -55.1528 -59.9013 59.6151 -178.1083 -56.7082 -176.4796 63.2848 61.6347 -58.1367 -178.3723 -174.2026 66.0261 -54.2096 179.9921 -0.0176 0.0104 -179.9993 0.0302 -179.9663 -179.9951 0.0083 -0.0062 -179.9937 -179.9828 0.0296 179.9757 -0.0636 -0.0125 179.9482 -90.0203 38.7706 149.132 90.0028 -141.2062 -30.8449 -179.9933 -0.0197 -0.0176 179.956 -179.9925 0.0468 0.0304 -179.9303 -0.0135 -179.9872 179.9831 0.0094 179.9741 -0.0255 -0.0224 179.978 -179.964 1.3096 0.0098 -178.7167 -0.0004 -179.9879 179.9898 0.0023 179.9808 -0.0153 -0.0058 179.9981 -179.9795 0.4072 0.005 -179.6082 0.0163 179.9404 -179.9842 -0.0601 -0.0164 -179.7171 178.7988 -0.9019 0.0021 179.9811 179.9983 -0.0226 -0.0089 -179.9148 179.6134 -0.2926 0.0034 179.7042 -179.9206 -0.2199 0.0056 179.9113 -179.9735 -0.0677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 17446 LenP2D= 53897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.40D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00300 0.00351 0.00441 0.00821 0.00927 0.01034 0.01388 0.01584 0.01599 0.01604 0.01700 0.01775 0.01825 0.01838 0.01932 0.01981 0.01992 0.02023 0.02035 0.02060 0.02072 0.02093 0.02103 0.02110 0.02120 0.02146 0.02150 0.02157 0.02169 0.02176 0.02181 0.02199 0.02205 0.02987 0.04619 0.05002 0.05210 0.05479 0.05503 0.05643 0.05690 0.05808 0.06236 0.06651 0.07017 0.07321 0.07622 0.09681 0.11327 0.11749 0.13079 0.13307 0.13665 0.14062 0.15270 0.15571 0.15952 0.15970 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16018 0.16067 0.16290 0.16547 0.18710 0.21916 0.22000 0.22011 0.22226 0.22534 0.22634 0.23511 0.24257 0.24505 0.24627 0.24830 0.24977 0.24998 0.25006 0.25029 0.25567 0.27745 0.28907 0.30176 0.32773 0.33232 0.33892 0.34079 0.34091 0.34166 0.34233 0.34271 0.34467 0.34499 0.34537 0.34611 0.34688 0.35156 0.35189 0.35235 0.35258 0.35290 0.35343 0.35435 0.35504 0.35656 0.35832 0.36334 0.36747 0.37563 0.38140 0.38472 0.39483 0.40889 0.40956 0.41281 0.42118 0.42568 0.43221 0.43753 0.44221 0.44291 0.45081 0.45484 0.45510 0.45637 0.45790 0.46020 0.46631 0.46772 0.47658 0.47801 0.49843 0.52715 0.53299 RFO step: Lambda=-4.60603644D-07. 1 2 3 0.00147122 0.00000155 0.00000000 0.00000098 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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-0.00018 -0.00027 -0.00013 -0.00065 -0.00001 -0.00014 -0.00067 -0.00003 0.00004 0.00011 0.00005 0.00012 0.00006 0.00015 0.00005 0.00014 -0.00003 -0.00010 0.00020 0.00013 0.00018 0.00005 -0.00006 -0.00019 -0.00016 -0.00020 -0.00009 -0.00013 -0.00020 -0.00018 -0.00007 -0.00006 0.00027 0.00010 0.00010 -0.00007 0.00002 0.00005 0.00000 0.00003 -0.00005 -0.00010 0.00008 0.00003 -0.00002 0.00010 0.00002 0.00014 -0.00008 -0.00010 0.00009 0.00007 0.00002 0.00005 -0.00001 0.00002 0.00009 -0.00002 0.00014 0.00002 0.00002 0.00000 0.00004 0.00001 2.75325 1.92234 2.78490 1.87118 2.65178 2.65504 2.76330 2.82520 2.82114 1.93999 2.97414 2.93640 2.91756 2.69760 2.71988 2.75810 2.68353 2.87711 2.74620 2.63959 2.75235 2.70750 2.09951 2.08722 2.71134 2.73043 2.68324 2.07020 2.66727 2.10869 2.08798 2.08618 2.09739 2.08680 2.08448 2.09267 2.64208 2.06363 2.64168 2.07033 2.66345 2.06590 2.08396 2.09177 2.08298 2.66424 2.06917 2.69451 2.07031 2.07002 2.68857 2.06990 2.07045 1.78356 1.90628 1.89158 2.19480 2.19650 2.09267 1.98404 1.97316 1.84307 1.97227 1.87758 1.92998 1.91705 1.92155 2.07552 1.85833 2.34932 1.91553 2.22600 2.14165 2.10984 2.07304 2.09970 2.06874 2.14676 2.06767 1.92181 1.97302 1.87225 1.92866 1.90372 1.86152 2.09824 2.11832 2.06661 1.86065 2.36023 2.06230 2.08244 2.11310 2.08763 1.89853 2.24731 2.13734 1.90682 1.92493 1.89082 1.92281 1.92433 1.89388 1.96354 1.82070 1.92431 1.92170 1.93043 1.89944 1.92918 1.91360 1.93821 1.90302 1.89653 1.88234 2.12087 2.08293 2.07938 2.12393 2.08561 2.07358 2.08808 2.11757 2.07753 1.92138 1.95312 1.91401 1.89802 1.87937 1.89626 2.05621 2.12427 2.10267 2.09724 2.09393 2.09201 2.09003 2.09894 2.09422 2.11225 2.08708 2.08385 2.11017 2.08578 2.08724 -0.32382 1.79208 -2.42064 -1.26809 2.93251 0.89579 -0.01653 3.12724 -3.13312 0.01065 0.01552 -3.12781 3.13208 -0.01126 -0.60728 1.50559 -2.67199 2.56360 -1.60672 0.49888 1.25355 -0.85828 -2.98303 -2.61772 1.55365 -0.57110 -2.88862 1.22801 -0.81908 0.97846 -1.18810 3.04799 0.62953 -1.48765 2.70565 2.76864 0.65146 -1.43843 -1.39026 2.77574 0.68586 3.07099 -1.18947 0.91051 1.00924 3.03197 -1.15125 -1.11239 0.91034 3.01031 -1.16982 3.01495 0.93652 0.82802 -1.27039 2.93437 2.95734 0.85893 -1.21950 -3.12608 0.01346 0.01089 -3.13275 -0.00629 3.13126 3.14152 -0.00411 -0.00129 3.13909 3.13462 -0.00818 3.12892 -0.00520 -0.01024 3.13883 -1.44477 0.74723 2.78830 1.65962 -2.43156 -0.39049 3.11062 -0.02519 0.00680 -3.12901 -3.10472 0.02951 -0.00010 3.13413 -0.00346 3.13252 -3.14120 -0.00522 -3.13276 0.00546 0.00479 -3.14017 3.13884 -0.01495 0.00293 3.13233 -0.00868 3.13453 3.13388 -0.00610 -3.13863 0.00184 0.00165 -3.14107 -3.13291 0.01655 0.00672 -3.12700 -0.00187 3.14006 -3.14010 0.00184 0.00002 3.13878 -3.12946 0.00930 0.00188 3.14100 -3.13862 0.00051 -0.00300 -3.14121 3.13082 -0.00739 -0.00062 -3.13938 3.14064 0.00187 -0.00122 3.13698 -3.14035 -0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000028 0.007155 0.001471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.489060e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 26 15 49 16 50 7 14 21 5 10 30 15 16 17 7 9 12 13 10 11 13 11 18 27 28 19 14 20 29 22 31 32 33 34 35 36 37 23 38 24 39 25 40 41 42 43 26 44 24 45 46 26 47 48 1.4566 1.0174 1.4738 0.9902 1.4033 1.405 1.4624 1.4946 1.4924 1.0265 1.5743 1.5538 1.5439 1.4276 1.4393 1.4595 1.4201 1.5227 1.4533 1.3968 1.4565 1.4327 1.1111 1.1045 1.4348 1.4449 1.4199 1.0955 1.4115 1.1159 1.105 1.1039 1.1099 1.1043 1.1031 1.1074 1.3982 1.092 1.398 1.0956 1.4094 1.0932 1.1028 1.1069 1.1022 1.4099 1.095 1.4258 1.0956 1.0954 1.4228 1.0954 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 16 7 7 14 5 5 10 4 4 4 15 15 16 7 7 9 3 3 6 10 10 11 6 6 11 4 4 4 8 8 27 8 8 9 6 6 14 7 7 8 3 3 12 1 1 1 5 5 31 2 2 2 5 5 33 5 5 5 35 35 36 9 9 23 11 11 24 12 12 25 3 3 3 41 41 42 14 14 26 18 18 24 19 19 23 20 20 26 22 22 25 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 49 50 14 21 21 10 30 30 15 16 17 16 17 17 9 12 12 6 13 13 11 13 13 11 18 18 8 27 28 27 28 28 9 19 19 14 20 20 8 29 29 12 22 22 5 31 32 31 32 32 5 33 34 33 34 34 35 36 37 36 37 37 23 38 38 24 39 39 25 40 40 41 42 43 42 43 43 26 44 44 24 45 45 23 46 46 26 47 47 25 48 48 102.1502 109.213 108.3783 125.7468 125.8578 119.9007 113.7078 113.0716 105.6108 113.0095 107.5863 110.5726 109.8116 110.1042 118.9223 106.4733 134.6037 109.7527 127.54 122.7071 120.8858 118.7733 120.3064 118.5263 123.0005 118.4728 110.1221 113.0693 107.2742 110.493 109.0708 106.6342 120.2222 121.3716 118.4054 106.6082 135.2247 118.1671 119.3114 121.0761 119.6111 108.7789 128.7659 122.4552 109.2482 110.2873 108.3712 110.1869 110.2132 108.5088 112.5042 104.3084 110.2636 110.1026 110.6037 108.8338 110.5297 109.6501 111.0575 109.031 108.6506 107.8559 121.5154 119.3512 119.1331 121.6919 119.5057 118.7988 119.636 121.3281 119.0359 110.0886 111.9031 109.6603 108.7492 107.6811 108.6515 117.813 121.7145 120.471 120.1632 119.9672 119.8696 119.7505 120.255 119.9943 121.0215 119.5797 119.3986 120.9062 119.503 119.5905 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 49 49 49 50 50 50 14 14 21 21 7 7 21 21 7 7 7 14 14 14 10 10 10 30 30 30 5 5 5 30 30 30 4 4 4 16 16 16 17 17 17 4 4 4 15 15 15 17 17 17 4 4 4 15 15 15 16 16 16 9 9 12 12 7 7 12 12 7 7 9 9 3 3 6 6 11 11 11 13 13 13 10 10 13 13 10 10 11 11 6 6 18 18 6 6 11 11 8 8 9 9 6 6 20 20 6 6 14 14 3 3 12 12 9 9 38 38 11 11 39 39 12 12 40 40 14 14 44 44 18 18 45 45 20 20 47 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 15 15 15 16 16 16 7 7 7 7 14 14 14 14 21 21 21 21 21 21 5 5 5 5 5 5 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 18 18 18 18 19 19 19 19 14 14 14 14 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 5 31 32 5 33 34 6 13 6 13 12 22 12 22 41 42 43 41 42 43 15 16 17 15 16 17 8 27 28 8 27 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 35 36 37 35 36 37 35 36 37 3 13 3 13 11 18 11 18 14 20 14 20 8 29 8 29 4 27 28 4 27 28 9 19 9 19 7 29 7 29 8 19 8 19 23 38 23 38 24 39 24 39 3 22 3 22 25 40 25 40 26 44 26 44 24 45 24 45 23 46 23 46 26 47 26 47 25 48 25 48 19 46 19 46 22 48 22 -18.4268 102.8229 -138.5319 -72.6425 168.0425 51.3437 -0.9508 179.1918 -179.5153 0.6273 0.8841 -179.2147 179.4466 -0.6522 -34.9055 86.1532 -153.2046 146.7753 -92.1659 28.4763 71.7304 -49.2701 -171.0293 -150.0041 88.9954 -32.7638 -165.4033 70.4506 -46.8257 56.0868 -68.0593 174.6643 35.979 -85.3316 154.9461 158.5518 37.2412 -82.4811 -79.7495 158.9399 39.2175 176.041 -68.0783 52.2435 57.8983 173.7791 -65.8992 -63.6277 52.2531 172.5748 -67.0658 172.7063 53.6046 47.4055 -72.8223 168.076 169.3838 49.156 -69.9457 -179.106 0.7596 0.6345 -179.4998 -0.3553 179.427 179.9941 -0.2236 -0.0873 179.8523 179.5938 -0.4666 179.2644 -0.3022 -0.5761 179.8572 -82.772 42.8509 159.7585 95.0973 -139.2798 -22.3721 178.2234 -1.4496 0.3867 -179.2863 -177.8907 1.6824 -0.0087 179.5644 -0.1966 179.486 -179.9889 -0.3063 -179.5043 0.3101 0.2781 -179.9075 179.8516 -0.8447 0.1728 179.4765 -0.4857 179.6056 179.5625 -0.3462 -179.8457 0.0997 0.0886 -179.966 -179.5037 0.9457 0.3854 -179.1652 -0.1041 179.9179 -179.9189 0.1032 0.0026 179.8335 -179.306 0.5249 0.1124 179.9717 -179.8343 0.0251 -0.1733 -179.9807 179.3832 -0.4243 -0.0407 -179.8721 179.9373 0.1059 -0.0714 179.7358 -179.9311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:17,21,24,23,25,26,19,18,20,22,13,10,15,16,8,11,9,12,14,7,6,5,4,3,1,2/E:(13,14)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50OONNCC3C3C3C3CC3C3C3C3CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s6;;s6;s4s8;s8s9;s6;s7s8;s3s12;s1s5;s2s5;s5;s9;s11;s12;s3;s14;s18;s19s23;s20;s22s25;s10;s10;s13;s4;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.324017 0.000000 6.413452 9.076074 0.000000 2.840138 3.691629 5.605779 0.000000 2.454340 2.441855 6.901705 1.455179 0.000000 6.801518 8.385609 2.240735 5.057420 6.463446 0.000000 5.726950 7.902597 1.372623 4.473648 5.817657 1.398652 0.000000 4.411579 5.607614 3.708334 2.455665 3.744499 2.825523 2.391583 0.000000 6.783920 7.599413 3.584676 4.570381 5.933258 1.438272 2.427798 2.446058 0.000000 3.367504 4.181235 4.952206 1.460773 2.400251 4.324043 3.744052 1.499759 3.837663 0.000000 5.689927 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2.522756 0.000000 3.257418 4.444071 5.044407 1.492431 2.585561 4.397581 3.820815 1.522692 3.922818 0.000000 5.194080 6.754762 4.218203 3.289321 4.744067 2.489041 2.825459 1.453267 1.456508 2.588907 0.000000 7.198524 10.183774 2.317069 6.463941 7.906110 1.459493 2.312942 4.297682 2.674304 5.813377 3.919293 0.000000 3.864794 6.744768 2.532651 3.332200 4.595330 2.499110 1.420114 1.396832 2.891772 2.513427 2.472219 3.679293 0.000000 6.957573 10.370924 1.404986 6.750295 8.088106 2.328826 2.277354 4.676116 3.757366 6.097462 4.729247 1.444917 3.660687 0.000000 1.456596 3.004698 6.742367 2.445096 1.574257 6.863613 5.921056 4.301429 6.690934 3.135318 5.494594 8.113944 4.587588 8.014073 0.000000 3.807052 1.473832 7.964017 2.542404 1.553832 7.378588 6.815788 4.543919 6.721280 3.066610 5.290822 8.803383 5.468666 9.079651 2.571340 0.000000 3.151930 3.036025 7.809194 2.451932 1.543918 7.302919 6.778108 4.900013 6.760827 3.862512 5.547938 8.604280 5.623925 8.845479 2.551374 2.539149 0.000000 7.432332 9.096694 4.838459 5.612957 7.075295 2.523995 3.804732 3.816933 1.432718 5.071253 2.482699 3.248557 4.323348 4.597812 7.887838 7.627547 7.629679 0.000000 5.828509 6.449366 5.650807 3.459658 4.743165 3.791080 4.260118 2.518253 2.483606 2.983133 1.434791 5.145132 3.787992 6.094431 5.828379 4.988439 5.408539 2.822096 0.000000 8.540042 11.411073 3.641198 7.663291 9.133642 2.662427 3.723215 5.529814 3.478236 7.051302 4.892362 1.419918 5.058902 2.457825 9.444274 9.999939 9.744673 3.475723 5.918299 0.000000 5.473888 9.278957 1.462392 6.124370 7.157042 3.729742 2.550574 4.512885 4.992996 5.505058 5.301139 3.735514 3.123508 2.553369 6.615014 8.203680 8.052735 6.247649 6.723821 4.979247 0.000000 8.092002 11.694011 2.539617 8.099920 9.402230 3.683481 3.657174 6.075598 5.079083 7.473017 6.126556 2.503791 4.998559 1.411477 9.228500 10.434375 10.124673 5.750032 7.471976 2.873287 3.146567 0.000000 7.856058 8.850726 6.100027 5.692444 7.051327 3.800410 4.938393 4.312604 2.470195 5.259406 2.859340 4.643906 5.160097 5.972403 8.093347 7.401032 7.509773 1.398185 2.442463 4.815047 7.459507 7.146720 0.000000 7.141899 7.587180 6.446062 4.749370 5.984973 4.302427 5.125829 3.803508 2.863565 4.380517 2.473963 5.443882 4.946058 6.617293 7.159765 6.162390 6.464190 2.447726 1.397982 5.899266 7.668642 7.913050 1.425842 0.000000 9.477031 12.617686 4.188974 8.862926 10.305160 3.875187 4.674720 6.739369 4.852543 8.257485 6.235280 2.445798 6.081479 2.799360 10.485438 11.235113 10.908399 4.873879 7.312653 1.409443 5.292185 2.464258 6.190976 7.305563 0.000000 9.281414 12.746307 3.766139 9.054193 10.425136 4.270064 4.649832 6.969119 5.508145 8.440078 6.754596 2.844849 6.057698 2.415989 10.390923 11.430045 11.079550 5.844008 7.986836 2.465295 4.543305 1.409867 7.221371 8.194892 1.422760 0.000000 4.207585 4.320955 5.827706 2.182086 2.996938 4.916551 4.545366 2.176651 4.206897 1.111118 2.792624 6.357743 3.345333 6.786691 3.783176 2.914312 4.276958 5.163184 2.737621 7.504679 6.375101 8.177310 5.115178 4.062570 8.770759 9.064490 0.000000 2.873813 4.349949 5.038151 2.103892 2.739126 4.869276 4.009147 2.153523 4.662159 1.104542 3.464546 6.195535 2.599579 6.242052 2.725664 3.182080 4.187035 5.917681 4.022764 7.518689 5.216049 7.551747 6.231570 5.417167 8.626264 8.641474 1.776861 0.000000 3.254862 6.468133 2.845971 3.433521 4.428462 3.489748 2.196124 2.159516 3.987265 2.698491 3.465268 4.504340 1.095513 4.177529 4.056806 5.343494 5.540374 5.418807 4.674262 5.918459 2.887489 5.383524 6.227923 5.918256 6.810268 6.587783 3.625303 2.342023 0.000000 3.406363 4.349551 5.964901 1.026544 2.126370 4.998558 4.733770 2.697920 4.286659 2.117050 3.056507 6.369825 3.718447 6.839332 3.329293 3.034080 2.521533 5.134627 2.973698 7.448641 6.564853 8.198961 5.070869 4.108477 8.700284 9.029258 2.577763 2.988044 4.061727 0.000000 2.119911 3.044473 6.748959 2.915556 2.221690 6.965946 5.952694 4.327404 6.832003 3.082186 5.612195 8.220834 4.562424 8.069125 1.115888 2.657826 3.494210 8.074061 5.982714 9.584141 6.543728 9.277686 8.303649 7.357457 10.613502 10.478786 3.584278 2.360344 3.927631 3.904624 0.000000 2.087371 2.919534 7.692614 3.378296 2.213876 7.897109 6.940628 5.385803 7.732321 4.212994 6.542047 9.117312 5.640464 8.971731 1.104955 3.009467 2.645421 8.903001 6.806947 10.442421 7.468617 10.143456 9.068706 8.101702 11.456563 11.323857 4.792105 3.811607 5.061399 4.138192 1.802490 0.000000 4.636717 2.048195 8.416858 2.870559 2.193682 7.537525 7.174708 4.804524 6.693393 3.451336 5.259375 8.984056 5.914402 9.423864 3.530910 1.103950 2.721688 7.418265 4.670114 10.084057 8.820111 10.809449 6.999763 5.677014 11.379813 11.705874 3.087856 3.859067 5.974672 2.997694 3.730855 3.939781 0.000000 4.029299 2.130068 7.618157 2.759641 2.204562 7.074216 6.475699 4.204676 6.455066 2.697115 5.021225 8.498504 5.106523 8.749474 2.870380 1.109912 3.506396 7.408503 4.797521 9.714909 7.843309 10.102267 7.237211 6.024874 10.940199 11.113476 2.336669 2.639607 4.960393 3.394688 2.535863 3.506541 1.800476 0.000000 2.797979 3.969627 7.466857 2.762026 2.190676 7.148978 6.566388 5.016658 6.771448 4.216325 5.712058 8.346744 5.520088 8.488832 2.695333 3.498967 1.104323 7.688166 5.783079 9.486348 7.639817 9.695853 7.719721 6.830133 10.569146 10.664021 4.853095 4.485869 5.387875 2.819094 3.782562 2.717107 3.784534 4.361255 0.000000 3.753900 2.606911 8.802719 3.412521 2.178487 8.372182 7.799150 5.883189 7.825261 4.715448 6.571440 9.681120 6.593334 9.883548 2.891136 2.687555 1.103061 8.685450 6.358141 10.837486 8.955023 11.152605 8.505651 7.394457 11.996559 12.139833 5.019398 4.906543 6.415119 3.562842 3.751207 2.587256 2.888898 3.752545 1.797412 0.000000 4.032288 3.551254 8.048420 2.660646 2.199715 7.230348 6.919538 4.958954 6.508987 4.050005 5.317448 8.545755 5.864551 8.960643 3.519155 2.879785 1.107430 7.197547 4.945741 9.580961 8.476579 10.269160 6.915243 5.832709 10.803202 11.112959 4.308824 4.625446 5.981331 2.302851 4.375334 3.732521 2.623775 3.840282 1.796699 1.786691 0.000000 8.240795 10.150389 4.955751 6.589357 8.067832 2.763725 4.178671 4.702720 2.186096 6.048868 3.474317 2.961701 4.977746 4.401999 8.807341 8.683634 8.588557 1.092037 3.914028 2.748895 6.413945 5.358123 2.152707 3.432816 4.078669 5.207293 6.197685 6.834205 6.058947 6.121136 8.999990 9.820236 8.496398 8.459940 8.567634 9.660875 8.166579 0.000000 5.500227 5.480296 6.302814 2.967550 4.029854 4.676631 4.900567 2.746042 3.479606 2.601036 2.192548 6.087715 4.135811 6.915240 5.244701 4.043849 4.739833 3.917492 1.095570 6.950802 7.221511 8.316528 3.430037 2.151805 8.331955 8.930917 2.098640 3.646483 4.838538 2.537373 5.373309 6.171161 3.642304 3.875911 5.289376 5.594658 4.273338 5.009332 0.000000 8.982774 11.528679 4.513306 7.810839 9.302560 3.025854 4.316818 5.737177 3.387088 7.228416 4.843095 2.196711 5.524135 3.464786 9.784738 10.084756 9.854951 2.938659 5.644369 1.093237 5.916758 3.966065 4.143158 5.377482 2.162737 3.446379 7.562802 7.824556 6.485442 7.476249 9.953830 10.791816 10.050115 9.824259 9.667177 10.951225 9.571461 1.991320 6.723830 0.000000 4.471449 8.447553 2.112483 5.433601 6.334548 4.079523 2.741489 4.213491 5.165218 4.980888 5.209692 4.381861 2.851709 3.382350 5.672253 7.455009 7.191399 6.507257 6.577367 5.703270 1.102791 4.108765 7.610960 7.644173 6.148219 5.483112 5.945030 4.608933 2.332501 5.953369 5.656975 6.467656 8.134943 7.171987 6.735278 8.047531 7.703698 6.818189 6.941080 6.565106 0.000000 5.911935 9.468438 2.138110 6.560325 7.531892 4.245955 3.075454 4.848690 5.457324 5.744927 5.697576 4.270315 3.494269 3.117799 6.915917 8.428197 8.579116 6.714842 7.094234 5.477208 1.106901 3.595023 7.900065 8.068701 5.749153 4.960309 6.510870 5.317712 3.144851 7.095201 6.665533 7.785061 9.093063 7.937162 8.263642 9.434653 9.044182 6.897343 7.543027 6.407246 1.796134 0.000000 6.191590 10.197646 2.106694 7.011490 8.022946 4.385041 3.394622 5.491754 5.733506 6.511426 6.189074 4.074049 4.120711 2.711411 7.433308 9.153680 8.804962 6.889486 7.616838 5.133540 1.102243 2.821275 8.163572 8.486490 5.176348 4.206472 7.415631 6.245887 3.907965 7.401794 7.434704 8.216052 9.770423 8.853012 8.288430 9.704846 9.233753 6.920895 8.166404 6.151737 1.780297 1.794591 0.000000 8.195833 11.992207 2.871540 8.528890 9.738699 4.519886 4.194642 6.615900 5.951646 7.915282 6.866429 3.500943 5.402349 2.194570 9.390038 10.807407 10.486427 6.741770 8.258437 3.968188 2.936641 1.094966 8.130799 8.811770 3.457271 2.179990 8.680583 7.854208 5.578482 8.729903 9.401951 10.252603 11.276697 10.463970 10.006222 11.472774 10.734913 6.414329 9.031791 5.060852 3.917520 3.285716 2.311840 0.000000 8.908331 9.754966 7.001058 6.707789 8.028743 4.685870 5.918343 5.408168 3.459850 6.325631 3.954903 5.320666 6.231375 6.718593 9.129605 8.326866 8.397801 2.164598 3.432930 5.222021 8.400288 7.787707 1.095570 2.188434 6.519330 7.683631 6.125046 7.309913 7.306881 6.025518 9.360367 10.083078 7.840080 8.190585 8.616603 9.371436 7.721294 2.477080 4.329586 4.373083 8.607259 8.846018 9.048715 8.818415 0.000000 7.773611 7.645979 7.528052 5.253070 6.316581 5.397841 6.192664 4.684120 3.958965 5.003779 3.464967 6.523699 5.915899 7.711772 7.627928 6.296983 6.686863 3.437457 2.167363 6.912775 8.725680 9.001318 2.189656 1.095419 8.310852 9.248849 4.521157 6.055004 6.836107 4.549857 7.837456 8.504654 5.642884 6.218719 7.168260 7.524247 5.936772 4.332156 2.477736 6.315217 8.658222 9.109780 9.558315 9.906109 2.519083 0.000000 10.506174 13.561713 5.283480 9.792605 11.251868 4.808237 5.718248 7.683365 5.624657 9.205643 7.054475 3.437517 7.110636 3.894606 11.499508 12.159499 11.807115 5.404200 8.021404 2.170370 6.375912 3.448174 6.621654 7.850086 1.095352 2.180378 9.667537 9.627269 7.875787 9.563853 11.646727 12.470878 12.245327 11.876347 11.474293 12.903217 11.638558 4.468948 9.075834 2.480760 7.236334 6.812578 6.213390 4.351049 6.779935 8.795941 0.000000 10.193827 13.770495 4.689879 10.094768 11.443703 5.363533 5.681669 8.034668 6.600787 9.491263 7.849375 3.940334 7.073904 3.413281 11.346796 12.473781 12.083486 6.890562 9.080887 3.450380 5.262576 2.170162 8.254429 9.265373 2.182701 1.095643 10.131517 9.650037 7.534713 10.085090 11.429159 12.255117 12.773292 12.154696 11.627217 13.136089 12.139992 6.196341 10.026520 4.337626 6.225358 5.616559 4.754302 2.504726 8.662254 10.310798 2.501477 0.000000 1.017410 4.616314 5.114990 1.866403 2.277741 5.234353 4.318929 3.110545 5.218699 2.595577 4.262591 6.399458 3.165953 6.306245 1.944383 3.705342 2.964103 6.455396 4.909107 7.705515 5.148547 7.511965 6.869378 6.191982 8.708231 8.625198 3.619455 2.515965 2.806768 2.562310 2.603991 2.779983 4.363060 3.919192 2.636864 3.810694 3.619786 7.272285 4.667121 8.085231 4.243298 5.673986 5.905519 7.734681 7.914456 6.855869 9.711932 9.580134 0.000000 4.199183 0.990191 9.101241 4.136146 2.804876 8.926928 8.133732 6.088715 8.464708 4.593567 7.070243 10.295199 6.725337 10.351475 2.746167 2.028094 3.520971 9.491370 6.936684 11.581184 9.039894 11.631864 9.366540 8.158192 12.731315 12.755156 4.575056 4.257380 6.297664 4.816111 2.553238 2.551809 2.875920 2.347851 4.286702 3.103851 4.235008 10.522119 6.022643 11.784262 8.175513 9.159455 9.948764 11.845526 10.319286 8.310754 13.713449 13.751218 4.575526 0.000000 0.3690792 0.1075945 0.0872480 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= 296 296 296 296 296 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 17366 LenP2D= 53522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.61D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1110.75937538367 -1110.87712622209 -0.117750838426 -1111.13890474360 -0.261778521507 -1111.14636066545 -0.007455921846 -1111.19099436111 -0.044633695667 -1111.19415478768 -0.003160426563 -1111.19423913100 -0.000084343328 -1111.19426788606 -0.000028755060 -1111.19427135680 -0.000003470734 -1111.19443477633 -0.000163419537 -1111.19445550595 -0.000020729616 -1111.19445212949 0.000003376462 -1111.19445588805 -0.000003758566 -1111.19445600479 -0.000000116736 -1111.19445600529 -0.000000000498 -1111.19445600542 -0.000000000134 -1111.19445600548 -0.000000000061 -1111.19445601 17 1.107532981212e+03 -7.112419230304e+03 2.631016257052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. -6.66819913e-01 -2.73016399e-01 6.80328827e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005738874 -0.023094552 -0.003646363 0.035026062 0.010687456 -0.009086227 0.007112355 -0.039697570 -0.001973407 -0.013621206 -0.005248609 0.003946894 0.011070239 0.005579561 -0.009162592 0.003776851 0.024590625 -0.001558766 -0.003544526 -0.002438604 -0.000778700 0.009156922 -0.040148600 0.003891910 -0.025473549 -0.002014156 -0.003094314 -0.023797476 -0.001645486 0.013741527 0.000296350 0.009380566 -0.000681935 -0.008675781 0.039087007 -0.004458840 0.006888678 0.003881134 0.000872957 -0.009164608 -0.015761828 0.000864084 0.019897552 0.004086868 0.001141584 -0.000049306 -0.003684865 0.007253996 0.004034226 -0.006151112 -0.002298949 -0.002486433 0.013325789 -0.001404184 0.007416588 0.025221178 -0.003580961 0.001872570 0.007295155 -0.000430426 0.001261176 0.004133365 0.001791751 0.000091129 -0.007572957 0.000968859 -0.022955356 0.002496519 -0.002749605 0.022168319 -0.000807240 0.002535888 0.001289050 0.021690228 -0.001867918 -0.008137795 -0.018075072 0.000463782 0.006173093 0.010458667 0.004958966 0.004187138 -0.007185655 -0.001252437 0.003868074 -0.004771982 0.001321885 -0.004961513 0.003485422 -0.011121897 -0.004687022 0.008761989 0.010198674 0.006350434 -0.002086391 -0.003113606 0.000242199 0.002330133 -0.006466367 -0.015315198 0.001262390 0.007028192 -0.004343751 -0.004014988 0.001340647 0.005106145 0.001507806 0.001383534 -0.000870685 0.006789695 -0.001912139 -0.007427294 -0.002840526 -0.000656594 0.005564882 -0.006109307 0.002187602 0.002033001 0.006713656 -0.000365134 0.005860322 -0.004099192 -0.000807767 0.001462653 -0.010297201 0.006968784 -0.004497550 -0.003919608 -0.001345487 0.000150000 -0.006886821 0.000916606 -0.003102792 0.005632749 -0.000864993 0.004385569 0.004827361 0.000120048 -0.004247807 0.003762653 -0.000835488 -0.005344625 -0.003078287 -0.000396945 -0.017214617 0.003971112 -0.008443101 0.007438442 -0.009328475 0.010456972 0.040148600 0.010287654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1111.23642264332 -1111.23662361384 -0.000200970519 -1111.23659865621 0.000024957634 -1111.23662634695 -0.000027690736 -1111.23662605440 0.000000292548 -1111.23663791210 -0.000011857701 -1111.23663266713 0.000005244970 -1111.23663863377 -0.000005966641 -1111.23663882371 -0.000000189941 -1111.23663882467 -0.000000000961 -1111.23663882485 -0.000000000175 -1111.23663882489 -0.000000000047 -1111.23663882 12 1.105639951224e+03 -7.053166113167e+03 2.602661069104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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 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2.752449 2.776673 2.793402 2.790579 2.730597 2.682386 2.765784 2.720905 2.793908 2.775529 2.690939 2.755432 2.896875 3.027042 2.847183 2.935835 2.929797 2.972838 2.977244 2.936172 3.107119 3.006722 3.168054 2.895572 2.932738 4.073372 3.088754 3.631929 4.750448 4.804251 57.410173 57.407127 57.412148 57.408749 57.393226 57.407475 57.400339 57.401325 57.403295 57.401984 57.412216 57.407526 57.380835 57.396228 57.402069 57.403691 57.401030 57.403625 57.389486 57.395437 57.384739 57.382923 80.070408 80.071373 105.849986 105.848922 1.105639951224D+03 PT10929.600S Fri Sep 1 08:03:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.414732 -0.420411 -0.210655 -0.308447 0.269096 -0.046763 0.207857 0.459044 0.394224 -0.670371 0.169316 0.203230 -0.677920 0.210179 -0.438137 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0.55086 0.91189 0.92769 0.77243 0.03588 0.11306 0.23406 1.17439 0.81413 0.74974 0.53926 0.92187 0.90659 0.78282 0.11477 0.02679 0.24979 1.17441 0.81414 0.75359 0.54533 0.92426 0.90872 0.76832 0.10379 0.00669 0.23202 0.51626 0.26548 0.51761 0.22668 0.51432 0.23148 0.49810 0.20694 0.51691 0.31777 0.51587 0.26181 0.51600 0.26581 0.51815 0.26250 0.50766 0.24723 0.50663 0.24509 0.51046 0.28996 0.52057 0.25367 0.51981 0.23964 0.51954 0.26283 0.51069 0.24072 0.50981 0.24951 0.51129 0.25073 0.51571 0.25220 0.51631 0.25564 0.51640 0.25697 0.51613 0.26112 0.51599 0.26036 0.45934 0.16312 0.48989 0.16766 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.451414 -0.433935 -0.240410 -0.466394 0.282700 -0.020389 0.205696 0.417494 0.366183 -0.605363 0.192391 0.201100 -0.673161 0.207875 -0.363812 -0.418362 -0.738097 -0.420868 -0.410385 -0.347602 -0.649101 -0.381110 -0.262454 -0.284848 -0.280119 -0.231261 0.218260 0.255712 0.254208 0.294953 0.165318 0.222323 0.218190 0.219347 0.245112 0.248280 0.199574 0.225752 0.240552 0.217637 0.248597 0.240678 0.237983 0.232096 0.228051 0.226625 0.222752 0.223653 0.377547 0.342449 0.00000 -3.94097873e-01 -2.60669134e-02 5.82604213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0017 -0.0663 1.4808 1.7890 -156.3859 -142.6634 -157.4997 7.2482 6.6368 -10.6599 -4.2029 9.5196 -5.3167 7.2482 6.6368 -10.6599 -225.7221 47.9146 6.0227 -69.9964 -30.5616 3.4114 14.3789 -4.6872 10.0520 -10.1947 -12807.4867 -3248.3010 -585.6001 -274.3429 124.0937 239.8825 -22.4816 -70.7850 87.4046 -2374.8861 -2130.3922 -707.6190 -132.1452 31.6867 -18.0223 0 -1111.2366388 8.772E-9 5.166E-5 -3.1247194,7.0775623,-3.9528429,5.3888343,4.93427,-7.9253841 C01 [X(C22H24N2O2)] -0.3940979 -0.0260669 0.5826042 @ -0.000124044 -0.000034259 -0.000108188 -0.000091366 -0.000013864 -0.000001357 0.000028553 -0.000036742 0.000023131 -0.000101453 0.000019293 -0.000128971 0.000201982 -0.000197836 -0.000026134 0.000009792 -0.000019009 0.000026691 0.000031110 0.000008173 -0.000044377 0.000083143 0.000020692 -0.000003117 0.000032319 -0.000036995 0.000027055 -0.000189249 0.000078556 0.000256564 -0.000003007 -0.000014597 -0.000000699 0.000001426 -0.000021282 -0.000003818 -0.000013721 0.000021746 0.000000847 -0.000025191 0.000032514 0.000023529 0.000215896 0.000182396 0.000073524 0.000062726 0.000011302 0.000006488 -0.000037210 0.000045014 -0.000025637 0.000011362 0.000052538 -0.000004227 -0.000013780 0.000024819 -0.000012885 -0.000001018 -0.000012914 -0.000000598 -0.000019203 0.000064884 -0.000013837 -0.000002763 -0.000002053 0.000009764 -0.000042833 -0.000025477 0.000000889 0.000034155 -0.000032421 0.000011746 0.000000823 -0.000018523 0.000012873 0.000002477 0.000012693 0.000003502 0.000006163 -0.000021986 -0.000062507 -0.000011621 -0.000011275 -0.000027642 -0.000008966 0.000002309 -0.000000538 0.000001927 -0.000008697 -0.000030843 0.000003844 0.000032087 -0.000002350 -0.000046052 -0.000050236 0.000002133 -0.000001989 0.000003634 0.000006145 0.000014721 0.000010606 -0.000017760 0.000004219 0.000008667 0.000001915 -0.000003586 -0.000001187 0.000009158 0.000005671 -0.000018105 0.000012970 0.000007592 -0.000012630 0.000002400 0.000002125 -0.000013841 0.000003280 -0.000005213 -0.000007985 0.000006695 0.000003367 0.000008766 0.000015179 -0.000017744 -0.000005544 0.000005394 0.000004844 -0.000011165 -0.000013386 0.000005511 0.000003581 0.000005443 0.000011476 0.000000996 -0.000001581 -0.000009919 0.000001708 -0.000001630 -0.000000931 -0.000003087 0.000009774 0.000000574 0.000003973 0.000008100 -0.000029287 -0.000034169 -0.000024982 0.000012347 0.000014928 -0.000008125 324.24759999999975 AuxInfo=1/0/N:17,21,24,23,25,26,19,18,20,22,13,10,15,16,8,11,9,12,14,7,6,5,4,3,1,2/E:(13,14)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50OONNCC3C3C3C3CC3C3C3C3CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s6;;s6;s4s8;s8s9;s6;s7s8;s3s12;s1s5;s2s5;s5;s9;s11;s12;s3;s14;s18;s19s23;s20;s22s25;s10;s10;s13;s4;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000153916 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:17,21,24,23,25,26,19,18,20,22,13,10,15,16,8,11,9,12,14,7,6,5,4,3,1,2/E:(13,14)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50OONNCC3C3C3C3CC3C3C3C3CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s6;;s6;s4s8;s8s9;s6;s7s8;s3s12;s1s5;s2s5;s5;s9;s11;s12;s3;s14;s18;s19s23;s20;s22s25;s10;s10;s13;s4;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3557.inp" -scrdir="/scratch/" chk=000153916-Freq.chk nprocshared=8 mem=21GB #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 000153916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000387 0.000066 0.086123 0.024484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.369445e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2233.6283944399 308 720 308 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:17,21,24,23,25,26,19,18,20,22,13,10,15,16,8,11,9,12,14,7,6,5,4,3,1,2/E:(13,14)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50OONNCC3C3C3C3CC3C3C3C3CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s6;;s6;s4s8;s8s9;s6;s7s8;s3s12;s1s5;s2s5;s5;s9;s11;s12;s3;s14;s18;s19s23;s20;s22s25;s10;s10;s13;s4;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.428621 0.000000 5.686963 9.191180 0.000000 2.606625 3.845201 5.714121 0.000000 2.472210 2.517865 6.959187 1.494612 0.000000 6.087174 8.778536 2.315406 5.086138 6.546659 0.000000 5.043097 8.123641 1.403258 4.551758 5.896293 1.427563 0.000000 3.946724 5.938736 3.766608 2.471747 3.864358 2.875393 2.431067 0.000000 6.160554 8.177138 3.661632 4.571438 6.060150 1.439311 2.469202 2.522755 0.000000 3.257419 4.444071 5.044408 1.492432 2.585561 4.397582 3.820815 1.522692 3.922818 0.000000 5.194080 6.754762 4.218204 3.289321 4.744067 2.489041 2.825459 1.453267 1.456509 2.588907 0.000000 7.198524 10.183774 2.317069 6.463941 7.906110 1.459493 2.312941 4.297681 2.674304 5.813377 3.919292 0.000000 3.864793 6.744768 2.532652 3.332200 4.595330 2.499110 1.420114 1.396832 2.891773 2.513428 2.472220 3.679293 0.000000 6.957573 10.370925 1.404986 6.750295 8.088107 2.328826 2.277355 4.676116 3.757367 6.097463 4.729247 1.444917 3.660688 0.000000 1.456597 3.004699 6.742368 2.445096 1.574257 6.863612 5.921056 4.301429 6.690934 3.135318 5.494594 8.113944 4.587588 8.014073 0.000000 3.807053 1.473833 7.964017 2.542404 1.553832 7.378588 6.815788 4.543919 6.721280 3.066610 5.290822 8.803383 5.468666 9.079651 2.571339 0.000000 3.151931 3.036025 7.809194 2.451932 1.543917 7.302919 6.778109 4.900014 6.760827 3.862512 5.547938 8.604280 5.623925 8.845479 2.551374 2.539149 0.000000 7.432332 9.096694 4.838459 5.612957 7.075295 2.523996 3.804731 3.816932 1.432717 5.071253 2.482699 3.248557 4.323348 4.597813 7.887837 7.627547 7.629679 0.000000 5.828510 6.449366 5.650807 3.459658 4.743164 3.791080 4.260118 2.518252 2.483605 2.983133 1.434791 5.145132 3.787992 6.094431 5.828379 4.988439 5.408540 2.822095 0.000000 8.540042 11.411074 3.641198 7.663291 9.133642 2.662427 3.723215 5.529814 3.478236 7.051302 4.892363 1.419918 5.058902 2.457825 9.444274 9.999939 9.744673 3.475723 5.918299 0.000000 5.473887 9.278957 1.462392 6.124370 7.157042 3.729742 2.550574 4.512885 4.992997 5.505059 5.301139 3.735515 3.123508 2.553369 6.615014 8.203680 8.052735 6.247650 6.723821 4.979248 0.000000 8.092001 11.694011 2.539616 8.099919 9.402230 3.683480 3.657173 6.075598 5.079083 7.473016 6.126556 2.503791 4.998558 1.411476 9.228499 10.434374 10.124673 5.750032 7.471975 2.873287 3.146567 0.000000 7.856059 8.850727 6.100028 5.692444 7.051327 3.800411 4.938393 4.312604 2.470195 5.259406 2.859340 4.643905 5.160097 5.972403 8.093347 7.401032 7.509774 1.398184 2.442463 4.815047 7.459507 7.146720 0.000000 7.141899 7.587181 6.446062 4.749370 5.984973 4.302427 5.125829 3.803508 2.863564 4.380517 2.473963 5.443881 4.946058 6.617293 7.159765 6.162390 6.464191 2.447725 1.397982 5.899265 7.668642 7.913049 1.425841 0.000000 9.477031 12.617686 4.188973 8.862926 10.305159 3.875187 4.674719 6.739369 4.852543 8.257485 6.235280 2.445798 6.081479 2.799360 10.485437 11.235113 10.908399 4.873879 7.312653 1.409443 5.292185 2.464259 6.190976 7.305563 0.000000 9.281414 12.746307 3.766139 9.054193 10.425136 4.270064 4.649833 6.969119 5.508145 8.440079 6.754597 2.844850 6.057698 2.415989 10.390923 11.430045 11.079551 5.844009 7.986836 2.465295 4.543306 1.409867 7.221371 8.194892 1.422761 0.000000 4.207586 4.320956 5.827707 2.182087 2.996938 4.916551 4.545366 2.176651 4.206897 1.111118 2.792624 6.357743 3.345333 6.786691 3.783176 2.914312 4.276959 5.163184 2.737621 7.504679 6.375102 8.177310 5.115178 4.062571 8.770759 9.064491 0.000000 2.873814 4.349949 5.038151 2.103893 2.739126 4.869276 4.009147 2.153524 4.662159 1.104542 3.464546 6.195534 2.599580 6.242053 2.725663 3.182080 4.187035 5.917680 4.022764 7.518690 5.216049 7.551747 6.231570 5.417167 8.626264 8.641475 1.776861 0.000000 3.254862 6.468134 2.845972 3.433521 4.428462 3.489748 2.196124 2.159516 3.987266 2.698491 3.465268 4.504340 1.095513 4.177529 4.056805 5.343494 5.540374 5.418807 4.674262 5.918459 2.887490 5.383524 6.227923 5.918256 6.810268 6.587783 3.625303 2.342024 0.000000 3.406364 4.349551 5.964901 1.026543 2.126369 4.998558 4.733770 2.697920 4.286659 2.117050 3.056507 6.369825 3.718447 6.839332 3.329293 3.034080 2.521533 5.134627 2.973698 7.448641 6.564853 8.198961 5.070869 4.108477 8.700284 9.029259 2.577764 2.988043 4.061727 0.000000 2.119912 3.044473 6.748959 2.915556 2.221690 6.965945 5.952694 4.327405 6.832003 3.082186 5.612195 8.220834 4.562424 8.069126 1.115888 2.657825 3.494210 8.074060 5.982713 9.584142 6.543728 9.277686 8.303649 7.357457 10.613502 10.478786 3.584278 2.360344 3.927631 3.904624 0.000000 2.087372 2.919534 7.692615 3.378296 2.213876 7.897109 6.940628 5.385803 7.732321 4.212994 6.542047 9.117312 5.640464 8.971732 1.104956 3.009467 2.645421 8.903001 6.806947 10.442422 7.468617 10.143455 9.068706 8.101702 11.456563 11.323858 4.792105 3.811607 5.061399 4.138192 1.802490 0.000000 4.636717 2.048194 8.416859 2.870559 2.193682 7.537526 7.174709 4.804524 6.693394 3.451336 5.259375 8.984056 5.914403 9.423865 3.530909 1.103949 2.721688 7.418265 4.670114 10.084057 8.820112 10.809448 6.999764 5.677015 11.379813 11.705875 3.087856 3.859067 5.974673 2.997694 3.730855 3.939780 0.000000 4.029300 2.130068 7.618157 2.759641 2.204563 7.074215 6.475699 4.204676 6.455066 2.697115 5.021224 8.498503 5.106523 8.749475 2.870380 1.109912 3.506396 7.408502 4.797521 9.714908 7.843309 10.102267 7.237210 6.024874 10.940198 11.113476 2.336669 2.639607 4.960392 3.394688 2.535862 3.506541 1.800476 0.000000 2.797979 3.969628 7.466857 2.762025 2.190676 7.148977 6.566388 5.016659 6.771448 4.216324 5.712057 8.346743 5.520088 8.488832 2.695333 3.498967 1.104323 7.688166 5.783079 9.486348 7.639817 9.695852 7.719720 6.830133 10.569145 10.664022 4.853096 4.485869 5.387876 2.819094 3.782562 2.717107 3.784534 4.361255 0.000000 3.753901 2.606911 8.802720 3.412521 2.178487 8.372182 7.799150 5.883190 7.825262 4.715448 6.571440 9.681121 6.593335 9.883549 2.891136 2.687556 1.103061 8.685451 6.358142 10.837487 8.955023 11.152605 8.505652 7.394458 11.996559 12.139834 5.019399 4.906543 6.415120 3.562843 3.751207 2.587256 2.888898 3.752546 1.797413 0.000000 4.032289 3.551254 8.048421 2.660646 2.199715 7.230348 6.919538 4.958954 6.508987 4.050005 5.317448 8.545755 5.864551 8.960643 3.519155 2.879785 1.107430 7.197547 4.945741 9.580962 8.476579 10.269160 6.915244 5.832709 10.803202 11.112960 4.308825 4.625446 5.981331 2.302852 4.375333 3.732521 2.623775 3.840282 1.796698 1.786692 0.000000 8.240795 10.150389 4.955752 6.589357 8.067832 2.763726 4.178671 4.702720 2.186096 6.048868 3.474316 2.961702 4.977747 4.402000 8.807341 8.683633 8.588557 1.092037 3.914028 2.748896 6.413945 5.358124 2.152707 3.432815 4.078669 5.207294 6.197685 6.834205 6.058947 6.121136 8.999990 9.820236 8.496398 8.459939 8.567634 9.660876 8.166579 0.000000 5.500227 5.480296 6.302815 2.967550 4.029853 4.676631 4.900567 2.746042 3.479607 2.601036 2.192548 6.087714 4.135811 6.915241 5.244701 4.043848 4.739833 3.917492 1.095571 6.950802 7.221512 8.316528 3.430037 2.151806 8.331955 8.930918 2.098640 3.646483 4.838538 2.537373 5.373308 6.171161 3.642304 3.875910 5.289375 5.594658 4.273337 5.009332 0.000000 8.982774 11.528680 4.513306 7.810839 9.302560 3.025854 4.316818 5.737177 3.387088 7.228417 4.843096 2.196711 5.524135 3.464786 9.784737 10.084756 9.854952 2.938660 5.644369 1.093237 5.916759 3.966064 4.143159 5.377482 2.162736 3.446379 7.562802 7.824556 6.485442 7.476249 9.953830 10.791817 10.050116 9.824259 9.667177 10.951226 9.571462 1.991321 6.723831 0.000000 4.471449 8.447554 2.112483 5.433602 6.334548 4.079522 2.741490 4.213491 5.165218 4.980889 5.209693 4.381861 2.851709 3.382350 5.672253 7.455009 7.191400 6.507257 6.577367 5.703270 1.102791 4.108764 7.610960 7.644173 6.148219 5.483112 5.945031 4.608933 2.332501 5.953369 5.656975 6.467656 8.134944 7.171988 6.735278 8.047532 7.703699 6.818190 6.941080 6.565106 0.000000 5.911935 9.468438 2.138110 6.560326 7.531893 4.245955 3.075455 4.848690 5.457325 5.744928 5.697577 4.270315 3.494269 3.117800 6.915917 8.428198 8.579117 6.714842 7.094234 5.477209 1.106901 3.595023 7.900066 8.068702 5.749153 4.960309 6.510871 5.317713 3.144851 7.095201 6.665534 7.785061 9.093064 7.937162 8.263642 9.434654 9.044183 6.897344 7.543028 6.407246 1.796133 0.000000 6.191589 10.197646 2.106694 7.011490 8.022946 4.385041 3.394623 5.491754 5.733507 6.511426 6.189074 4.074050 4.120710 2.711411 7.433307 9.153680 8.804963 6.889487 7.616838 5.133540 1.102243 2.821275 8.163573 8.486491 5.176349 4.206473 7.415631 6.245888 3.907966 7.401794 7.434704 8.216052 9.770423 8.853012 8.288430 9.704846 9.233753 6.920896 8.166404 6.151737 1.780296 1.794591 0.000000 8.195833 11.992208 2.871541 8.528891 9.738699 4.519886 4.194642 6.615901 5.951647 7.915283 6.866430 3.500944 5.402349 2.194570 9.390038 10.807408 10.486428 6.741771 8.258437 3.968189 2.936641 1.094966 8.130800 8.811771 3.457272 2.179991 8.680584 7.854209 5.578483 8.729903 9.401952 10.252604 11.276698 10.463970 10.006223 11.472775 10.734914 6.414330 9.031792 5.060852 3.917520 3.285716 2.311841 0.000000 8.908331 9.754965 7.001058 6.707789 8.028742 4.685870 5.918342 5.408167 3.459850 6.325631 3.954903 5.320666 6.231375 6.718593 9.129604 8.326866 8.397801 2.164598 3.432930 5.222021 8.400288 7.787707 1.095569 2.188433 6.519330 7.683631 6.125045 7.309913 7.306881 6.025518 9.360367 10.083078 7.840080 8.190585 8.616603 9.371436 7.721294 2.477079 4.329586 4.373083 8.607259 8.846018 9.048715 8.818416 0.000000 7.773612 7.645979 7.528053 5.253070 6.316581 5.397842 6.192664 4.684121 3.958965 5.003779 3.464968 6.523699 5.915900 7.711773 7.627927 6.296983 6.686863 3.437457 2.167363 6.912775 8.725681 9.001319 2.189657 1.095420 8.310852 9.248849 4.521158 6.055004 6.836107 4.549858 7.837456 8.504654 5.642884 6.218719 7.168259 7.524248 5.936772 4.332156 2.477737 6.315218 8.658223 9.109781 9.558316 9.906111 2.519083 0.000000 10.506173 13.561713 5.283480 9.792605 11.251867 4.808237 5.718247 7.683365 5.624656 9.205643 7.054474 3.437517 7.110635 3.894606 11.499507 12.159498 11.807115 5.404200 8.021403 2.170369 6.375912 3.448174 6.621653 7.850086 1.095352 2.180378 9.667537 9.627269 7.875787 9.563852 11.646727 12.470878 12.245327 11.876347 11.474292 12.903218 11.638558 4.468948 9.075834 2.480759 7.236334 6.812578 6.213391 4.351050 6.779934 8.795941 0.000000 10.193827 13.770495 4.689879 10.094768 11.443703 5.363533 5.681669 8.034668 6.600788 9.491263 7.849375 3.940335 7.073903 3.413281 11.346796 12.473781 12.083486 6.890562 9.080886 3.450380 5.262576 2.170163 8.254429 9.265373 2.182701 1.095643 10.131517 9.650038 7.534713 10.085090 11.429159 12.255117 12.773293 12.154696 11.627217 13.136089 12.139992 6.196341 10.026520 4.337626 6.225358 5.616559 4.754302 2.504726 8.662253 10.310798 2.501477 0.000000 1.017409 4.616314 5.114990 1.866403 2.277740 5.234354 4.318929 3.110546 5.218699 2.595577 4.262591 6.399459 3.165953 6.306246 1.944382 3.705342 2.964103 6.455396 4.909107 7.705515 5.148547 7.511965 6.869378 6.191983 8.708232 8.625198 3.619456 2.515965 2.806768 2.562310 2.603991 2.779983 4.363060 3.919192 2.636864 3.810694 3.619786 7.272285 4.667120 8.085231 4.243299 5.673986 5.905519 7.734682 7.914456 6.855870 9.711932 9.580135 0.000000 4.199184 0.990191 9.101242 4.136147 2.804877 8.926928 8.133732 6.088716 8.464709 4.593567 7.070244 10.295199 6.725338 10.351476 2.746168 2.028094 3.520971 9.491370 6.936684 11.581185 9.039894 11.631864 9.366541 8.158193 12.731316 12.755156 4.575057 4.257380 6.297665 4.816111 2.553238 2.551809 2.875920 2.347851 4.286702 3.103851 4.235008 10.522120 6.022643 11.784262 8.175513 9.159456 9.948765 11.845527 10.319286 8.310755 13.713449 13.751218 4.575526 0.000000 C22H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:17,21,24,23,25,26,19,18,20,22,13,10,15,16,8,11,9,12,14,7,6,5,4,3,1,2/E:(13,14)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50OONNCC3C3C3C3CC3C3C3C3CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s6;;s6;s4s8;s8s9;s6;s7s8;s3s12;s1s5;s2s5;s5;s9;s11;s12;s3;s14;s18;s19s23;s20;s22s25;s10;s10;s13;s4;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3690792 0.1075945 0.0872480 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= 20910 NPrTT= 106648 LenC2= 17366 LenP2D= 53522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.61D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1110.83803132521 -1110.92747061949 -0.089439294278 -1111.16891755252 -0.241446933027 -1111.17740618696 -0.008488634447 -1111.23232093567 -0.054914748707 -1111.23632329448 -0.004002358811 -1111.23649319389 -0.000169899405 -1111.23654198890 -0.000048795014 -1111.23654921615 -0.000007227252 -1111.23664612108 -0.000096904925 -1111.23664662080 -0.000000499720 -1111.23664659851 0.000000022286 -1111.23664698676 -0.000000388251 -1111.23664702149 -0.000000034725 -1111.23664702248 -0.000000000996 -1111.23664702265 -0.000000000171 -1111.23664702269 -0.000000000036 -1111.23664702 17 1.105639922516e+03 -7.053165939840e+03 2.602660975861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147297217. IVT= 308066 IEndB= 308066 NGot= 2818572288 MDV= 1686026732 LenX= 1686026732 LenY= 1685931427 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147003906. 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 9.69D+02 1.56D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.96D+02 2.09D+00. 150 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.10D+00 6.51D-02. 150 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 3.00D-04 9.35D-04. 95 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 4.15D-08 1.72D-05. 11 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 5.77D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 3.40D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 708 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.919 -30.788 312.415 24.983 13.686 141.662 712.964 -61.432 666.035 73.220 43.357 237.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5298.400S Fri Sep 1 08:15:10 2017 -18.76803 -18.73326 -14.05139 -14.00589 -9.95021 -9.94982 -9.94459 -9.94454 -9.94339 -9.93862 -9.93743 -9.92131 -9.92118 -9.91921 -9.91233 -9.91221 -9.91030 -9.90880 -9.90871 -9.90748 -9.90657 -9.90608 -9.90603 -9.90460 -9.90035 -9.88707 -0.93406 -0.91138 -0.91077 -0.83791 -0.79482 -0.77267 -0.75104 -0.73458 -0.70622 -0.68917 -0.68125 -0.67516 -0.65620 -0.63243 -0.62697 -0.61101 -0.60701 -0.57223 -0.56520 -0.54593 -0.52575 -0.52506 -0.51949 -0.48192 -0.47698 -0.46099 -0.45660 -0.44562 -0.44253 -0.43973 -0.43274 -0.42385 -0.42006 -0.40721 -0.40282 -0.40087 -0.39504 -0.39174 -0.38136 -0.37739 -0.37213 -0.36938 -0.36445 -0.35997 -0.35190 -0.34670 -0.34354 -0.33571 -0.33015 -0.32729 -0.32075 -0.31623 -0.31204 -0.30362 -0.29922 -0.29134 -0.28686 -0.26985 -0.26301 -0.25957 -0.23400 -0.22767 -0.22705 -0.20155 -0.19547 -0.18717 -0.17958 -0.07709 -0.04275 -0.03458 -0.01714 0.00390 0.01933 0.05309 0.05641 0.06908 0.07614 0.07959 0.08017 0.08991 0.09827 0.10319 0.10611 0.10973 0.11412 0.11694 0.12449 0.12635 0.12879 0.13344 0.13429 0.13438 0.13958 0.14424 0.14577 0.15486 0.15804 0.15934 0.16187 0.17109 0.17313 0.18263 0.18522 0.19699 0.20018 0.20376 0.20629 0.20901 0.21336 0.21652 0.21905 0.22246 0.22765 0.23175 0.23499 0.24873 0.25098 0.25332 0.26194 0.26533 0.26823 0.27547 0.28302 0.29006 0.29339 0.29840 0.30075 0.30958 0.31131 0.31513 0.32032 0.32707 0.32911 0.33405 0.34524 0.34888 0.35264 0.35489 0.35653 0.36220 0.36269 0.36863 0.37400 0.37577 0.37742 0.38349 0.38636 0.39328 0.39902 0.40067 0.40253 0.40707 0.41114 0.41397 0.41551 0.41715 0.42734 0.42952 0.43539 0.44186 0.44280 0.44967 0.46386 0.46797 0.47508 0.48224 0.48528 0.49169 0.50642 0.51647 0.52375 0.52901 0.54456 0.55636 0.57066 0.57828 0.58810 0.59296 0.60645 0.61700 0.61988 0.62719 0.63663 0.64335 0.65641 0.65989 0.66842 0.67791 0.69036 0.69749 0.70664 0.71560 0.72197 0.74704 0.76260 0.77983 0.78436 0.81339 0.82001 0.84386 0.84574 0.85349 0.87160 0.88392 0.89448 0.91904 0.92847 0.94089 0.94782 0.95316 0.96307 0.96805 0.97594 0.97975 0.98834 0.99368 1.00409 1.00659 1.01353 1.02787 1.03731 1.04361 1.05834 1.09091 1.09331 1.10157 1.10790 1.11425 1.13289 1.14319 1.14596 1.15564 1.16233 1.16899 1.17457 1.18341 1.19178 1.20862 1.23319 1.24599 1.25111 1.26400 1.27217 1.28077 1.28579 1.31887 1.33236 1.40611 1.41718 1.43255 1.45866 1.53860 1.55674 1.57100 1.67057 1.70996 22.28518 22.44852 22.46521 22.49057 22.53558 22.57267 22.57876 22.58069 22.58349 22.61422 22.62450 22.62973 22.65090 22.66172 22.67821 22.68747 22.70824 22.73614 22.76998 22.78670 22.80053 22.83395 31.52297 31.54753 41.48587 41.53405 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.451415 -0.433926 -0.240475 -0.466486 0.282715 -0.020473 0.205832 0.417626 0.366139 -0.605219 0.192229 0.201041 -0.673171 0.207961 -0.363807 -0.418334 -0.738153 -0.420879 -0.410261 -0.347601 -0.648993 -0.381122 -0.262444 -0.284880 -0.280101 -0.231288 0.218235 0.255678 0.254195 0.294968 0.165308 0.222307 0.218173 0.219336 0.245136 0.248301 0.199591 0.225757 0.240519 0.217627 0.248573 0.240648 0.237956 0.232096 0.228043 0.226630 0.222747 0.223669 0.377545 0.342445 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 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.073870 -0.091480 -0.240475 -0.171519 0.282715 -0.020473 0.205832 0.417626 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