Gaussian 09 GINC-KIMIK2030 CBGUSER 000125284 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:24,16,19,17,13,14,12,11,10,22,18,25,20,21,15,6,9,4,7,23,5,8,3,1,2/CRV:10.3,12.2,13.3,15.3,20.3,23.1,24.1,25.1/rA:54O1O1N1CCCCCCCCCCCC3CCCCC3CC3C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s10;s4;s6;s9s12;s8;s5;s13s15;s8;s8;s1s9;s18;s15;s2s21s22;s20;s3s21;s4;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25823.inp" -scrdir="/scratch/" chk=000125284.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125284 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R54 R55 R56 R57 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 24 24 20 23 25 5 6 12 26 9 10 16 7 13 27 8 11 28 15 18 19 14 20 29 11 30 31 32 33 14 34 35 17 36 37 38 39 17 22 40 41 42 43 44 21 45 46 47 48 49 24 23 25 50 23 51 52 53 54 1.23 1.2298 1.1602 1.5434 1.5321 1.5249 1.1033 1.5448 1.5346 1.5512 1.5614 1.5341 1.0952 1.5779 1.5536 1.1025 1.5333 1.5585 1.5459 1.5432 1.4972 1.0989 1.5393 1.0976 1.0955 1.0944 1.0956 1.5393 1.0947 1.0955 1.5234 1.0962 1.0977 1.0949 1.0965 1.5105 1.3434 1.093 1.0945 1.0961 1.097 1.097 1.5291 1.1004 1.0981 1.0962 1.0944 1.095 1.5047 1.5153 1.4726 1.0962 1.4827 1.0852 1.0929 1.0909 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 5 5 5 6 6 12 4 4 4 9 9 10 4 4 4 7 7 13 6 6 6 8 8 11 7 7 7 15 15 18 5 5 5 14 14 20 5 5 5 11 11 30 7 7 7 10 10 32 4 4 4 14 14 34 6 6 6 17 17 36 9 9 9 12 12 38 8 8 17 5 5 5 40 40 41 13 13 13 15 15 43 8 8 8 21 21 45 8 8 8 47 47 48 1 1 9 18 18 18 23 23 25 15 15 23 2 2 21 20 20 20 52 52 53 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 12 26 12 26 26 9 10 16 10 16 16 7 13 27 13 27 27 8 11 28 11 28 28 15 18 19 18 19 19 14 20 29 20 29 29 11 30 31 30 31 31 10 32 33 32 33 33 14 34 35 34 35 35 17 36 37 36 37 37 12 38 39 38 39 39 17 22 22 40 41 42 41 42 42 15 43 44 43 44 44 21 45 46 45 46 46 47 48 49 48 49 49 9 24 24 23 25 50 25 50 50 23 51 51 21 22 22 52 53 54 53 54 54 112.9307 103.4006 108.3373 119.0899 106.5752 105.9667 99.3276 107.7399 113.9125 114.785 111.0267 109.7654 108.7845 111.4424 109.1968 110.1101 109.7977 107.4905 112.8168 111.8617 105.729 113.9444 106.296 105.3807 109.3378 108.3854 111.871 110.0982 108.2708 108.8717 104.2609 114.4302 110.2927 112.4075 107.364 107.8739 111.6633 110.1725 110.8307 108.6336 108.8612 106.5177 113.553 110.2873 109.939 108.9899 107.5054 106.2747 103.7592 112.1612 111.5108 111.2204 110.5831 107.6388 111.2052 110.1662 110.1498 108.6822 109.6847 106.8433 106.3937 114.1657 109.6564 109.7827 110.2385 106.6187 116.6211 124.0358 119.339 112.7631 112.5405 110.7229 106.7237 106.4211 107.304 112.0003 109.5828 108.6116 108.9678 111.3152 106.1892 113.5836 109.2124 110.1705 108.6562 109.0068 105.9168 111.5839 112.3318 111.6073 106.7087 106.8968 107.3939 121.6328 121.6384 116.7287 109.3764 110.1696 110.5293 110.9806 107.2802 108.4632 121.6231 121.7921 116.5273 123.1296 119.0662 117.688 109.8239 110.2728 109.4155 110.284 108.3786 108.6267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A115 A116 3 3 25 25 21 21 53 53 -1 -2 179.9999 estimate D2E/DX2|estimate D2E/DX2 180.0033 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 6 6 6 12 12 12 26 26 26 5 5 5 12 12 12 26 26 26 5 5 5 6 6 6 26 26 26 4 4 4 10 10 10 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 10 10 10 4 4 4 13 13 13 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 8 8 8 28 28 28 7 7 18 18 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 5 5 5 20 20 20 29 29 29 5 5 14 14 29 29 5 5 5 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 8 8 8 22 22 22 8 8 17 17 8 8 8 45 45 45 46 46 46 1 1 1 9 9 9 18 18 25 25 50 50 15 15 51 51 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 23 9 10 16 9 10 16 9 10 16 7 13 27 7 13 27 7 13 27 14 34 35 14 34 35 14 34 35 14 20 29 14 20 29 14 20 29 11 30 31 11 30 31 11 30 31 40 41 42 40 41 42 40 41 42 8 11 28 8 11 28 8 11 28 17 36 37 17 36 37 17 36 37 15 18 19 15 18 19 15 18 19 10 32 33 10 32 33 10 32 33 17 22 17 22 17 22 21 45 46 21 45 46 21 45 46 47 48 49 47 48 49 47 48 49 12 38 39 12 38 39 12 38 39 1 24 1 24 1 24 7 32 33 7 32 33 7 32 33 9 38 39 9 38 39 9 38 39 15 43 44 15 43 44 15 43 44 13 43 44 13 43 44 23 51 23 51 23 25 50 23 25 50 23 25 50 52 53 54 52 53 54 2 22 2 22 2 22 2 21 2 21 177.761 -62.3325 59.689 47.7106 167.6171 -70.3614 -64.4292 55.4773 177.4988 59.7699 -178.6454 -60.0479 -178.6739 -57.0891 61.5084 -59.068 62.5167 -178.8858 -36.6033 -156.743 82.4458 -162.8233 77.0369 -43.7742 77.2603 -42.8795 -163.6906 -40.2687 -163.4608 74.7106 -154.8479 81.9601 -39.8686 79.9441 -43.2479 -165.0765 56.7669 -64.0431 178.3208 166.3487 45.5388 -72.0974 -67.7867 171.4034 53.7672 -58.2737 62.5251 -177.3862 -169.3978 -48.5989 71.4897 62.6237 -176.5774 -56.4888 178.2948 -51.6729 62.5255 55.9008 -174.0669 -59.8685 -62.2615 67.7708 -178.0309 -178.4585 60.9769 -56.6403 -57.6467 -178.2113 64.1715 61.9277 -58.6369 -176.2541 -49.5598 -169.5867 70.367 -178.5245 61.4486 -58.5978 65.8699 -54.157 -174.2034 49.7784 -72.8774 170.2552 179.2243 56.5685 -60.2989 -64.6347 172.7096 55.8421 47.9246 -132.8199 166.8947 -13.8499 -74.19 105.0655 164.0616 42.6114 -73.3268 44.5107 -76.9394 167.1224 -74.0364 164.5135 48.5753 -171.7163 -51.9303 68.7538 -51.1662 68.6198 -170.6961 68.5224 -171.6916 -51.0075 18.8501 -102.3943 138.0584 143.3486 22.1042 -97.4431 -98.1767 140.5789 21.0316 87.8746 -92.2345 -30.8081 149.0828 -148.9824 30.9086 -52.7871 70.5812 -174.6282 68.9158 -167.7158 -52.9252 -175.4734 -52.1051 62.6855 10.7818 134.7896 -108.0457 131.558 -104.4342 12.7304 -108.9017 15.1061 132.2708 55.079 -65.9732 178.4285 176.5145 55.4623 -60.136 -67.0094 171.9384 56.3401 -51.6626 69.7444 -173.475 129.0452 -109.5479 7.2327 -4.0516 178.802 175.1849 -1.9616 -56.5378 -178.7822 61.3622 65.2225 -57.0219 -176.8775 -179.7888 57.9668 -61.8888 124.2305 -114.0336 5.3866 -55.6605 66.0754 -174.5043 -145.9181 38.0427 -24.1609 159.8 94.1665 -81.8727 175.0679 -8.7268 -7.6428 168.5625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18868 LenP2D= 59379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.54D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00169 0.00236 0.00242 0.00441 0.00474 0.00521 0.00583 0.00619 0.00670 0.00777 0.01147 0.01223 0.01388 0.01629 0.01948 0.02167 0.02283 0.02752 0.02862 0.02950 0.03241 0.03344 0.03426 0.03612 0.03870 0.04048 0.04147 0.04268 0.04453 0.04513 0.04633 0.04720 0.04745 0.04798 0.04835 0.04951 0.04993 0.05053 0.05162 0.05221 0.05319 0.05352 0.05426 0.05445 0.05474 0.05554 0.05652 0.05698 0.05844 0.06024 0.06135 0.06718 0.06808 0.06914 0.06995 0.07030 0.07216 0.07362 0.07609 0.07691 0.07898 0.08069 0.08138 0.08166 0.08417 0.08507 0.08717 0.09393 0.10053 0.10120 0.11034 0.11464 0.11765 0.12513 0.13584 0.14097 0.14407 0.15550 0.15738 0.15887 0.15976 0.16000 0.16002 0.16009 0.16014 0.16042 0.16086 0.16138 0.16255 0.16907 0.18284 0.18950 0.19376 0.20494 0.21528 0.22024 0.23099 0.24294 0.24846 0.25097 0.25287 0.25829 0.26193 0.26728 0.26924 0.27081 0.27582 0.27876 0.28083 0.28380 0.28454 0.28668 0.28995 0.29135 0.29293 0.29361 0.30151 0.30380 0.31711 0.32199 0.33316 0.33471 0.33514 0.33644 0.33800 0.33907 0.33935 0.33950 0.34024 0.34043 0.34079 0.34092 0.34105 0.34126 0.34134 0.34188 0.34198 0.34219 0.34225 0.34248 0.34283 0.34287 0.34311 0.34393 0.34423 0.34434 0.34469 0.34671 0.34967 0.35360 0.35983 0.55533 0.87286 0.90738 1.25440 RFO step: Lambda=-1.19755497D-07. 1 2 3 0.00155820 0.00000172 0.00000000 0.00000109 0.00000026 0.00000026 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 R54 R55 R56 R57 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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 2.38514 2.38540 2.25332 2.95763 2.91610 2.92323 2.10828 2.99735 2.92396 2.93363 2.95410 2.91985 2.09837 2.99734 2.94031 2.10803 2.90719 2.94606 2.95338 2.95732 2.89377 2.09705 2.93460 2.09870 2.09366 2.09057 2.08930 2.96000 2.08676 2.09133 2.92535 2.09000 2.09677 2.08557 2.08728 2.86428 2.59422 2.08563 2.08432 2.08874 2.09978 2.08816 2.94034 2.09264 2.08611 2.08859 2.08521 2.08589 2.88071 2.93567 2.78134 2.09965 2.78160 2.07403 2.09385 2.08862 2.08105 1.98080 1.81637 1.84596 2.08410 1.85521 1.86604 1.73043 1.88097 1.97330 2.02066 1.91904 1.93225 1.89741 1.94428 1.89952 1.92376 1.91256 1.88605 1.97956 1.95479 1.84129 1.96883 1.84074 1.86613 1.89744 1.88683 1.95036 1.92097 1.89027 1.91799 1.81410 1.99480 1.85735 1.98417 1.92506 1.88408 1.94012 1.90718 1.94276 1.90605 1.89599 1.87015 1.97372 1.91851 1.91877 1.90166 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-0.00020 -0.00041 -0.00044 0.00190 0.00210 0.00228 0.00211 0.00231 0.00250 0.00211 0.00232 0.00250 0.00025 0.00030 0.00030 0.00018 0.00022 0.00022 0.00023 0.00027 0.00027 -0.00013 -0.00026 -0.00017 0.00078 0.00064 0.00073 0.00033 0.00072 -0.00063 -0.00023 0.00070 0.00059 0.00066 0.00066 0.00055 0.00062 0.00067 0.00056 0.00064 -0.00131 -0.00146 -0.00127 -0.00093 -0.00109 -0.00090 -0.00122 -0.00128 -0.00115 -0.00120 -0.00131 -0.00137 0.00082 0.00087 0.00044 0.00049 2.38505 2.38541 2.25324 2.95775 2.91605 2.92301 2.10831 2.99718 2.92402 2.93373 2.95410 2.91983 2.09838 2.99725 2.94025 2.10800 2.90713 2.94605 2.95349 2.95743 2.89396 2.09707 2.93451 2.09866 2.09362 2.09054 2.08925 2.95968 2.08671 2.09134 2.92529 2.08995 2.09674 2.08551 2.08725 2.86415 2.59423 2.08559 2.08432 2.08877 2.09979 2.08811 2.94029 2.09260 2.08607 2.08853 2.08519 2.08587 2.88058 2.93560 2.78131 2.09968 2.78140 2.07402 2.09383 2.08863 2.08098 1.98081 1.81616 1.84589 2.08414 1.85536 1.86610 1.73046 1.88090 1.97319 2.02080 1.91889 1.93239 1.89742 1.94428 1.89949 1.92389 1.91250 1.88600 1.97964 1.95444 1.84134 1.96882 1.84085 1.86629 1.89759 1.88699 1.95020 1.92091 1.89006 1.91809 1.81427 1.99471 1.85763 1.98403 1.92519 1.88379 1.94028 1.90712 1.94278 1.90599 1.89597 1.87009 1.97375 1.91832 1.91892 1.90166 1.88858 1.85882 1.81373 1.96184 1.93128 1.95203 1.93696 1.86936 1.94653 1.92396 1.90614 1.90754 1.90991 1.86806 1.86150 1.90770 1.92488 1.95179 1.94634 1.87199 2.04229 2.14292 2.09781 1.95601 1.95491 1.92697 1.88488 1.87406 1.86269 1.96021 1.88835 1.93324 1.89825 1.92076 1.85963 1.97682 1.90808 1.91902 1.88751 1.89607 1.87330 1.94071 1.95223 1.93373 1.86985 1.88063 1.88356 2.12594 2.11288 2.04437 1.92525 1.94489 1.90065 1.96308 1.85032 1.87558 2.17800 2.09847 2.00605 2.13695 2.14528 1.99939 1.90888 1.94281 1.92776 1.86209 1.89848 1.92216 3.10667 3.13039 3.11281 -1.05945 1.08192 0.82006 2.93098 -1.21082 -1.14314 0.96778 3.10915 1.01976 -3.14004 -1.06237 -3.11135 -0.98797 1.08970 -1.00188 1.12150 -3.08402 -0.61818 -2.73208 1.46198 -2.84871 1.32057 -0.76854 1.33041 -0.78350 -2.87262 -0.70422 -2.87673 1.32894 -2.70963 1.40105 -0.67646 1.36769 -0.80482 -2.88233 0.98629 -1.11863 3.10257 2.90422 0.79930 -1.26268 -1.17994 2.99833 0.93634 -0.99451 1.12720 -3.08277 -2.91036 -0.78866 1.28456 1.11795 -3.04353 -0.97032 3.11435 -0.91596 1.10803 0.97857 -3.05174 -1.02775 -1.09486 1.15802 -3.10118 -3.07933 1.08156 -0.96617 -0.97139 -3.09369 1.14177 1.11816 -1.00414 -3.05187 -0.88603 -2.97117 1.19907 -3.13155 1.06649 -1.04645 1.12058 -0.96456 -3.07750 0.91190 -1.21750 3.02492 -3.11275 1.04103 -0.99973 -1.09690 3.05688 1.01612 0.84877 -2.31220 2.91261 -0.24836 -1.27348 1.84874 2.86071 0.75472 -1.29763 0.79035 -1.31564 2.91519 -1.28970 2.88748 0.83513 -3.03875 -0.94900 1.15342 -0.94921 1.14054 -3.04023 1.14964 -3.04379 -0.94137 0.34671 -1.76631 2.46290 2.52609 0.41308 -1.64090 -1.63860 2.53157 0.47759 1.57443 -1.56803 -0.50465 2.63608 -2.64608 0.49465 -0.95368 1.18504 -3.08378 1.15191 -2.99256 -0.97820 -3.09715 -0.95843 1.05593 0.16010 2.24476 -1.94237 2.28056 -1.91797 0.17809 -1.91617 0.16848 2.26454 0.92180 -1.17356 3.07733 3.05359 0.95822 -1.07407 -1.18917 2.99866 0.96636 -0.88884 1.20077 -3.05132 2.27160 -1.92198 0.10911 -0.08701 3.09558 3.03462 -0.06598 -1.00756 3.08216 1.01622 1.11006 -1.08342 3.13383 3.13799 0.94452 -1.12142 1.89596 -2.33398 -0.19296 -1.24478 0.80847 2.94949 -2.54883 0.65124 -0.36568 2.83439 1.67931 -1.40381 3.07407 -0.12631 -0.10659 2.97622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000012 0.009165 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.609576e-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 R54 R55 R56 R57 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 24 24 20 23 25 5 6 12 26 9 10 16 7 13 27 8 11 28 15 18 19 14 20 29 11 30 31 32 33 14 34 35 17 36 37 38 39 17 22 40 41 42 43 44 21 45 46 47 48 49 24 23 25 50 23 51 52 53 54 1.2622 1.2623 1.1924 1.5651 1.5431 1.5469 1.1157 1.5861 1.5473 1.5524 1.5632 1.5451 1.1104 1.5861 1.5559 1.1155 1.5384 1.559 1.5629 1.5649 1.5313 1.1097 1.5529 1.1106 1.1079 1.1063 1.1056 1.5664 1.1043 1.1067 1.548 1.106 1.1096 1.1036 1.1045 1.5157 1.3728 1.1037 1.103 1.1053 1.1112 1.105 1.556 1.1074 1.1039 1.1052 1.1034 1.1038 1.5244 1.5535 1.4718 1.1111 1.472 1.0975 1.108 1.1053 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 5 5 5 6 6 12 4 4 4 9 9 10 4 4 4 7 7 13 6 6 6 8 8 11 7 7 7 15 15 18 5 5 5 14 14 20 5 5 5 11 11 30 7 7 7 10 10 32 4 4 4 14 14 34 6 6 6 17 17 36 9 9 9 12 12 38 8 8 17 5 5 5 40 40 41 13 13 13 15 15 43 8 8 8 21 21 45 8 8 8 47 47 48 1 1 9 18 18 18 23 23 25 15 15 23 2 2 21 20 20 20 52 52 53 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 12 26 12 26 26 9 10 16 10 16 16 7 13 27 13 27 27 8 11 28 11 28 28 15 18 19 18 19 19 14 20 29 20 29 29 11 30 31 30 31 31 10 32 33 32 33 33 14 34 35 34 35 35 17 36 37 36 37 37 12 38 39 38 39 39 17 22 22 40 41 42 41 42 42 15 43 44 43 44 44 21 45 46 45 46 46 47 48 49 48 49 49 9 24 24 23 25 50 25 50 50 23 51 51 21 22 22 52 53 54 53 54 54 113.4913 104.0703 105.7655 119.4103 106.2959 106.916 99.1461 107.7718 113.0615 115.7752 109.9531 110.7099 108.7135 111.3992 108.8343 110.2233 109.5815 108.0625 113.4204 112.0012 105.498 112.8057 105.4666 106.9213 108.7155 108.1072 111.7476 110.0633 108.3045 109.8925 103.9403 114.2938 106.4186 113.6844 110.2977 107.9501 111.1604 109.2733 111.312 109.2085 108.6322 107.1515 113.0856 109.9223 109.9376 108.957 108.2058 106.5045 103.9253 112.393 110.661 111.8407 110.9812 107.1065 111.5341 110.2321 109.213 109.299 109.423 107.0304 106.6533 109.3001 110.3019 111.8187 111.5278 107.2488 117.0123 122.7828 120.1964 112.0625 112.0136 110.4104 107.997 107.3777 106.7209 112.3131 108.2011 110.7649 108.7596 110.0498 106.5465 113.2592 109.3283 109.9496 108.1478 108.6424 107.3283 111.195 111.8652 110.7984 107.1275 107.7466 107.9169 121.8059 121.0631 117.131 110.2951 111.4387 108.8962 112.4763 106.0248 107.4653 124.7882 120.2426 114.9322 122.45 122.9178 114.5424 109.3743 111.3072 110.4569 106.6991 108.7727 110.1249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A115 3 25 21 53 -1 178.0062 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 6 6 6 12 12 12 26 26 26 5 5 5 12 12 12 26 26 26 5 5 5 6 6 6 26 26 26 4 4 4 10 10 10 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 10 10 10 4 4 4 13 13 13 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 8 8 8 28 28 28 7 7 18 18 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 5 5 5 20 20 20 29 29 29 5 5 14 14 29 29 5 5 5 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 8 8 8 22 22 22 8 8 17 17 8 8 8 45 45 45 46 46 46 1 1 1 9 9 9 18 18 25 25 50 50 15 15 51 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 9 10 16 9 10 16 9 10 16 7 13 27 7 13 27 7 13 27 14 34 35 14 34 35 14 34 35 14 20 29 14 20 29 14 20 29 11 30 31 11 30 31 11 30 31 40 41 42 40 41 42 40 41 42 8 11 28 8 11 28 8 11 28 17 36 37 17 36 37 17 36 37 15 18 19 15 18 19 15 18 19 10 32 33 10 32 33 10 32 33 17 22 17 22 17 22 21 45 46 21 45 46 21 45 46 47 48 49 47 48 49 47 48 49 12 38 39 12 38 39 12 38 39 1 24 1 24 1 24 7 32 33 7 32 33 7 32 33 9 38 39 9 38 39 9 38 39 15 43 44 15 43 44 15 43 44 13 43 44 13 43 44 23 51 23 51 23 25 50 23 25 50 23 25 50 52 53 54 52 53 54 2 22 2 22 2 22 2 21 2 178.3414 -60.7202 61.9684 46.9705 167.909 -69.4024 -65.5152 55.4233 178.1119 58.4091 -179.9398 -60.8932 -178.2717 -56.6205 62.426 -57.4218 64.2294 -176.7241 -35.3434 -156.4553 83.85 -163.1513 75.7368 -43.9579 76.3104 -44.8016 -164.4963 -40.4008 -164.8825 76.0713 -155.3023 80.216 -38.8302 78.3207 -46.1611 -165.2073 56.5329 -64.0704 177.7812 166.418 45.8148 -72.3336 -67.5882 171.8085 53.6601 -57.0703 64.4942 -176.7181 -166.847 -45.2825 73.5052 63.9682 -174.4673 -55.6797 178.4564 -52.4489 63.5148 56.0902 -174.8151 -58.8514 -62.7096 66.3851 -177.6512 -176.4257 61.9668 -55.3551 -55.6554 -177.2629 65.4151 64.0685 -57.539 -174.8609 -50.7981 -170.261 68.6842 -179.4816 61.0554 -59.9993 64.1622 -55.3007 -176.3555 52.2241 -69.7881 173.2814 -178.3601 59.6276 -57.3028 -62.8732 175.1145 58.1841 48.6465 -132.4104 166.8807 -14.1761 -72.9629 105.9803 163.8698 43.2038 -74.3834 45.2613 -75.4046 167.0081 -73.93 165.404 47.8168 -174.1483 -54.4152 66.0499 -54.4238 65.3093 -174.2256 65.8392 -174.4276 -53.9625 19.9624 -101.0883 141.231 144.8361 23.7854 -93.8954 -93.7609 145.1884 27.5077 90.0725 -89.9552 -29.0465 150.9259 -151.7497 28.2227 -54.6365 67.9151 -176.6692 66.005 -171.4434 -56.0277 -177.442 -54.8904 60.5253 9.0646 128.4947 -111.4204 130.5457 -110.0241 10.0607 -109.9098 9.5203 129.6052 52.8009 -67.2572 176.3008 174.9475 54.8895 -61.5525 -68.1472 171.7948 55.3528 -50.9195 68.814 -174.8184 130.1085 -110.158 6.2096 -5.0039 177.3224 173.9068 -3.767 -57.7687 176.5609 58.1872 63.5638 -62.1066 179.5197 179.7553 54.0848 -64.2889 108.7051 -133.6431 -10.9825 -71.2675 46.3843 169.0449 -145.9672 37.3864 -20.8859 162.4676 96.2924 -80.3541 176.0843 -7.2869 -6.1318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 310.2408999999998 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22.78807 31.50163 41.55045 41.55919 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 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0.00107 -0.00960 -0.01111 0.00945 0.00288 0.02100 0.00698 -0.00350 0.02198 -0.01184 -0.01219 -0.02602 -0.00191 0.01720 0.00309 0.00010 -0.00440 -0.07357 -0.02519 -0.00363 0.00990 0.00642 -0.06451 -0.00729 0.03022 0.04861 -0.04103 -0.12972 0.08044 -0.06226 -0.04433 -0.00901 0.01961 0.06082 0.04342 -0.21723 -0.01793 0.04083 0.15926 -0.05507 0.03141 0.15082 -0.08403 -0.04925 0.01458 -0.02958 0.20762 0.17933 -0.13155 0.41178 -0.90343 -0.39517 0.02430 -0.44738 -0.08502 0.22112 0.09969 0.11116 0.20203 0.05465 -0.14300 -0.14945 -0.21632 -0.11600 -0.39141 -0.23331 0.09129 0.12927 -0.18554 -0.07389 -0.14532 -0.03135 -0.30292 0.07319 -0.27937 0.00136 0.09341 -0.15288 -0.08314 -0.00475 0.10177 -0.00660 -0.01829 -0.01814 0.04218 0.00443 0.00573 0.00323 0.00247 0.00151 -0.00209 0.00178 -0.00190 0.00792 0.00731 0.00176 0.00295 0.00056 0.00118 0.00400 0.00184 0.00185 -0.00174 0.00035 -0.00237 -0.00059 -0.00069 -0.00017 -0.00038 0.00374 -0.00002 0.00026 -0.00001 0.00010 -0.00127 0.00013 0.00014 0.00017 0.00011 0.00008 -0.00046 0.00012 0.00008 0.00010 0.00033 0.00032 0.00004 0.00017 0.00063 0.00056 -0.00055 0.00318 0.00012 0.00049 0.00021 0.00002 -0.00680 -0.00025 -0.00292 -0.00179 0.00004 -0.00097 -0.00236 0.00155 0.00316 -0.00049 -0.00341 0.00510 0.00413 0.00032 0.00046 0.00643 -0.00050 0.01784 -0.00180 -0.01393 -0.00652 0.00200 -0.00711 -0.02678 -0.01006 -0.00422 0.00185 -0.00902 0.00298 -0.00400 0.00479 -0.01607 0.02128 0.02652 -0.03769 -0.00357 0.05545 0.06370 -0.05511 -0.00466 0.00030 -0.01415 0.04147 0.06730 -0.01856 -0.05178 -0.00472 -0.03637 -0.00163 -0.05128 -0.02070 -0.03808 -0.06458 0.00487 -0.01188 -0.03206 -0.04015 -0.00560 0.03536 -0.00164 0.00155 -0.01348 0.01802 0.00882 0.00149 -0.03945 0.00156 -0.07820 0.00973 0.00210 -0.00930 -0.20815 0.13942 -0.05941 -0.06590 0.33486 0.11331 -0.11972 -0.08481 0.05195 -0.06037 0.14310 -0.24650 -0.29888 -0.16988 -0.68026 -0.07581 0.38909 0.19069 -0.15377 -0.28032 -0.08510 -0.54488 -0.23584 0.04095 -0.01481 0.46813 0.20071 0.87044 0.18196 -0.54721 0.67707 0.27908 -0.48895 -0.42591 -0.59953 -0.48017 -0.21938 -0.08892 -0.08049 0.39896 -0.36345 -0.12879 -0.13668 0.05795 0.14392 -0.24425 0.30512 0.19384 -0.43560 -0.30686 -0.10611 -0.07997 -0.07595 -0.12258 0.15623 0.10107 0.09200 -0.11908 -0.14232 -0.04247 0.25932 -0.03433 0.46667 -0.24241 -0.45091 -0.32055 0.06658 -0.14768 -0.31303 0.06926 0.06253 -0.06193 0.31984 -0.22816 -0.18608 -0.23234 -0.22349 0.18442 -0.33436 -0.15299 -0.20300 -0.06264 0.46744 -0.14756 -1.03299 0.28163 -0.03139 0.15980 0.19478 -0.50938 0.11620 -0.10135 -0.52563 0.87986 -0.06053 -0.17468 -0.32630 0.00886 -0.22794 -0.00752 0.13359 0.14268 -0.25520 -0.09096 -0.07669 -0.17489 -0.16821 0.41571 0.15144 0.13358 -0.06943 0.13936 -0.03266 -0.01904 -0.15368 -0.38577 -0.04424 -0.18899 0.19289 -0.25282 -0.02336 0.02361 -0.17567 -0.12401 0.13473 -0.07118 -0.38658 -0.59959 0.26845 -0.66339 0.52528 0.37293 0.41391 0.06061 -0.50003 -0.44196 0.62820 0.13120 -0.15916 0.00237 0.27513 0.02840 -0.25686 0.02562 -0.08832 0.16197 -0.30112 -0.04620 -0.32601 0.34439 -0.85015 1.63972 0.83299 0.06911 1.31346 0.12805 -0.39590 -0.37316 -0.45423 -0.27981 0.00421 -0.10857 0.08818 0.30118 0.02704 0.38690 0.10353 -0.04294 -0.15884 0.33377 0.09575 0.20913 0.01187 0.50743 -0.14756 0.51201 0.06744 -0.14527 0.11128 0.28557 -0.21260 -0.16010 0.18735 0.04642 0.02103 -0.14229 -0.02399 -0.01259 -0.00818 -0.01280 -0.01621 0.00249 -0.02140 0.00915 -0.09720 -0.08070 -0.01274 -0.06759 -0.01554 -0.00601 -0.01278 -0.01305 -0.05359 -0.00046 -0.02958 0.00424 0.02850 0.00311 0.00148 0.00240 -0.01724 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 5.0923 2.2675 -1.2576 5.7144 -224.4404 -151.6612 -147.2948 -18.8040 26.8124 1.4761 -49.9749 22.8043 27.1706 -18.8040 26.8124 1.4761 154.2722 46.8647 11.0424 61.6896 73.8211 -21.7048 -6.8097 0.6217 -6.2011 -23.9757 -14760.8218 -2341.5976 -784.1716 -531.4543 848.3034 -252.7012 45.3957 -4.8560 -3.9091 -2533.2602 -2041.1540 -511.2424 35.8108 38.5363 15.0486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:24,16,19,17,13,14,12,11,10,22,18,25,20,21,15,6,9,4,7,23,5,8,3,1,2/CRV:10.3,12.2,13.3,15.3,20.3,23.1,24.1,25.1/rA:54O1O1N1CCCCCCCCCCCC3CCCCC3CC3C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s10;s4;s6;s9s12;s8;s5;s13s15;s8;s8;s1s9;s18;s15;s2s21s22;s20;s3s21;s4;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5032438 0.1082669 0.0964367 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= 290 290 290 290 291 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18799 LenP2D= 59031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.96D-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= 291 292 293 294 295 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.91761733982 -1059.10850151141 -0.190884171597 -1059.26806066307 -0.159559151658 -1058.20487455882 1.063186104251 -1059.37760924194 -1.172734683120 -1059.46997916629 -0.092369924352 -1059.47565241030 -0.005673244010 -1059.47629924483 -0.000646834530 -1059.47634563836 -0.000046393531 -1059.47636425563 -0.000018617267 -1059.47729987608 -0.000935620451 -1059.47731271591 -0.000012839823 -1059.47731066231 0.000002053600 -1059.47731312027 -0.000002457961 -1059.47731318059 -0.000000060320 -1059.47731319347 -0.000000012879 -1059.47731319416 -0.000000000693 -1059.47731319415 0.000000000005 -1059.47731319413 0.000000000024 -1059.47731319 19 1.055344578691e+03 -7.036617547634e+03 2.635168759826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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. 2.00346403e+00 8.92119768e-01 -4.94789827e-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 51 52 53 54 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031250499 0.015104550 -0.032523899 -0.047460041 -0.000351456 0.021052180 -0.035990371 -0.055840699 0.025235899 -0.007495864 0.005724173 -0.007895714 -0.008700152 -0.009546180 -0.002143331 -0.002845507 -0.002727594 0.008081544 0.004001979 0.000813739 -0.003968074 -0.002366239 -0.006027981 0.003039981 0.009422394 0.007668324 0.004863656 -0.002010571 0.000165938 -0.000820659 -0.003607134 0.002421797 -0.001408654 -0.002725711 0.008550467 0.001161659 0.006032554 -0.000642297 -0.003482414 0.004503354 0.011803850 0.004962601 0.025509716 0.006606582 -0.006467062 -0.000400758 0.002862560 0.002912819 -0.004650529 0.000375093 0.002686108 0.013059240 -0.000972241 -0.000667198 0.000579162 0.001011709 -0.004230480 -0.014745809 -0.015662739 0.020667698 -0.000268938 -0.011939670 0.005675551 -0.015224638 -0.020112046 -0.000751605 0.024564394 0.025100781 -0.006703392 0.010676858 -0.002563849 -0.003014809 0.032336263 0.054413554 -0.027859791 -0.001285635 -0.005587487 0.006045324 0.001920116 0.000600211 -0.009022836 -0.002498130 0.001802847 0.007848213 -0.006920182 -0.005073316 0.003338442 0.000696103 0.000490257 0.008351999 0.002414878 -0.007197335 -0.003287042 0.000060515 0.000267957 -0.007788422 -0.005120229 -0.004957115 0.001508601 -0.001886117 0.006017801 0.002385717 -0.001279659 0.003253086 -0.006139667 0.004868732 0.004785943 -0.000517390 -0.000579424 -0.001525192 0.007244190 0.005421931 -0.005518386 -0.003643158 0.003086641 0.001110509 0.005101704 -0.007277734 0.000571359 -0.001796613 0.005094383 0.003270329 -0.000049570 0.003743164 -0.004498056 -0.000715990 0.002681240 0.001314190 -0.008398207 -0.006539793 0.002947945 0.001144620 -0.000022339 0.000802125 0.005037658 0.002060369 -0.002666971 -0.003115964 -0.005654842 0.001813312 -0.001649992 0.004056188 0.004417350 -0.001825672 0.002323882 -0.005808661 -0.000782138 -0.001165406 0.000412022 -0.008187968 -0.003864129 0.004822791 0.003129298 -0.003502674 -0.002759996 0.008215326 -0.008483597 -0.005928718 0.001748078 0.004207594 -0.003415168 -0.002581155 0.055840699 0.011525177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.49399814425 -1059.49399038477 0.000007759473 -1059.49399204164 -0.000001656868 -1059.49525959685 -0.001267555212 -1059.49526609485 -0.000006497998 -1059.49525922032 0.000006874534 -1059.49526858381 -0.000009363492 -1059.49526878064 -0.000000196831 -1059.49526879106 -0.000000010417 -1059.49526879209 -0.000000001032 -1059.49526879230 -0.000000000209 -1059.49526879230 -0.000000000003 -1059.49526879237 -0.000000000071 -1059.49526879 13 1.053940549584e+03 -6.984452630244e+03 2.609889613675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763572 -18.759714 -14.012622 -10.001645 -9.993836 -9.961604 -9.951123 -9.950184 -9.947092 -9.929634 -9.928989 -9.926180 -9.922837 -9.921942 -9.918363 -9.917379 -9.914126 -9.912973 -9.912249 -9.910826 -9.910032 -9.906183 -9.900987 -9.898895 -9.890954 -0.959109 -0.954639 -0.835417 -0.815245 -0.794935 -0.756970 -0.741319 -0.719515 -0.710368 -0.693769 -0.675765 -0.662700 -0.641338 -0.633449 -0.619804 -0.606086 -0.574182 -0.555516 -0.544904 -0.526253 -0.525341 -0.497431 -0.479227 -0.475488 -0.466661 -0.450627 -0.446416 -0.438669 -0.430648 -0.422645 -0.414652 -0.409923 -0.403195 -0.396016 -0.394605 -0.387940 -0.384420 -0.380634 -0.378243 -0.376093 -0.367202 -0.357855 -0.356960 -0.354440 -0.349326 -0.343210 -0.342089 -0.334913 -0.328487 -0.325932 -0.321258 -0.318293 -0.311119 -0.304949 -0.301275 -0.299510 -0.297039 -0.292858 -0.290690 -0.288296 -0.282151 -0.279729 -0.269278 -0.260514 -0.245589 -0.211144 -0.204228 -0.106194 -0.071839 -0.014040 -0.012523 0.000330 0.048419 0.051109 0.059920 0.062545 0.068727 0.070443 0.079200 0.083146 0.085702 0.092206 0.094869 0.096832 0.102477 0.110571 0.111956 0.114667 0.116075 0.118693 0.121471 0.123986 0.132069 0.134108 0.134980 0.139434 0.144492 0.147396 0.153413 0.156536 0.158016 0.168602 0.171760 0.173220 0.175881 0.180047 0.183183 0.187057 0.193594 0.196968 0.201285 0.202079 0.204068 0.211942 0.212399 0.220933 0.222800 0.229249 0.233074 0.236352 0.242752 0.245850 0.250272 0.257470 0.263526 0.269513 0.270630 0.277639 0.285231 0.285660 0.294499 0.296365 0.303180 0.304473 0.308565 0.319298 0.324003 0.327572 0.336604 0.338002 0.342637 0.344319 0.356132 0.365546 0.370033 0.371864 0.376451 0.381148 0.386645 0.393693 0.402677 0.407142 0.415909 0.419363 0.425618 0.430307 0.435206 0.440224 0.446043 0.452160 0.456232 0.458351 0.465457 0.468886 0.475733 0.481581 0.494234 0.503012 0.506582 0.512535 0.520044 0.527742 0.533930 0.542089 0.549754 0.553718 0.558125 0.566031 0.574413 0.584823 0.592733 0.605702 0.610124 0.619130 0.627767 0.637687 0.642313 0.665506 0.679914 0.693421 0.711178 0.739780 0.749979 0.769190 0.791782 0.797439 0.806994 0.823072 0.828562 0.837984 0.845256 0.849086 0.871481 0.874743 0.877766 0.895200 0.909104 0.924455 0.933140 0.940840 0.948844 0.958410 0.966860 0.973026 0.994980 1.006388 1.007647 1.016088 1.022514 1.039260 1.043863 1.064912 1.069943 1.071413 1.082247 1.094287 1.105617 1.106533 1.108920 1.122998 1.137419 1.156912 1.162681 1.174825 1.181352 1.193308 1.209710 1.216660 1.241101 1.253616 1.259145 1.280784 1.305296 1.308816 1.320571 1.334074 1.343086 1.368258 1.382773 1.396445 1.452166 1.467260 1.491491 1.548702 1.629853 1.636796 1.692376 1.711758 22.360001 22.442016 22.505954 22.532622 22.539637 22.585579 22.593131 22.595258 22.611177 22.621061 22.631312 22.637736 22.656561 22.662943 22.673483 22.683044 22.698092 22.711880 22.727154 22.737418 22.753922 22.778341 31.489787 41.545505 41.548629 29.116861 29.116831 22.047911 15.955690 15.956273 15.955465 15.954848 15.957952 15.948307 15.958984 15.956225 15.957849 15.955806 15.952590 15.956722 15.956016 15.956853 15.955603 15.956346 15.956621 15.956619 15.954346 15.957296 15.957522 15.955477 2.622577 2.631755 2.167779 1.358063 1.349540 1.435818 1.414458 1.480886 1.455961 1.493758 1.486748 1.429075 1.400506 1.474675 1.371635 1.453212 1.338048 1.521322 1.449247 1.418995 1.352692 1.145058 1.237387 1.235295 1.461748 1.183419 0.952689 1.107988 1.289070 1.022606 1.233727 1.164057 1.190905 1.178894 1.146584 1.311926 1.291572 1.245913 1.072603 1.180304 1.682590 1.294136 1.395494 1.345947 1.175349 1.370953 1.393510 1.440415 1.274056 1.325261 1.307980 1.488535 1.293328 1.461819 1.686728 1.309600 1.472203 1.553950 1.494436 1.379023 1.224655 1.397323 1.543769 1.478689 1.480286 2.327532 2.303195 1.849127 2.036433 1.790621 1.759938 1.711482 1.195781 1.108438 1.198420 1.137115 1.192536 1.115129 1.119523 1.117873 1.075148 1.185277 1.126209 1.161648 1.060005 1.338769 1.103832 1.234389 1.235496 1.057908 1.290403 1.403412 1.201853 1.299479 1.205111 1.455905 1.429768 1.265142 1.234579 1.259565 1.315811 1.326381 1.343701 1.426907 1.310283 1.329597 1.363733 1.406544 1.380719 1.434491 1.491612 1.341485 1.489569 1.352115 1.406293 1.431078 1.557819 1.487125 1.380435 1.595104 1.315353 1.512108 1.618779 1.692165 1.751408 1.601665 1.561859 1.788397 1.522488 1.763214 1.677840 1.691199 1.651538 1.606765 1.719845 1.746357 1.592240 1.977031 1.758017 1.927083 1.890665 1.771964 1.986753 1.862392 1.980848 2.043107 2.172381 1.989055 2.020087 2.140591 2.256270 2.094209 1.975905 1.823551 2.083927 2.176756 2.090760 2.295023 2.139738 1.937054 1.751196 1.992799 2.127730 2.349961 1.986022 2.349501 2.266161 2.411210 2.136926 2.457046 2.128660 2.096476 2.148910 2.036624 2.144253 2.042185 2.308077 2.034454 2.047423 2.101692 2.135603 2.115137 2.023027 2.121686 2.073140 2.123775 2.083320 2.088075 1.917144 1.934969 2.114688 2.096347 2.276615 2.538077 2.448956 2.420489 2.460359 2.468451 2.674929 2.398590 3.227442 2.836004 2.702949 2.859546 2.676911 2.595747 2.935790 2.959905 2.930711 2.946564 2.943293 2.883872 2.765158 2.967157 3.139010 2.960074 3.150591 2.991845 2.981410 2.989068 2.911816 2.830464 2.801406 2.799723 2.931609 2.801856 2.657186 2.827253 2.794375 2.790017 2.777134 2.719438 2.810849 2.782422 2.825157 2.839469 2.724340 2.685763 2.692052 2.771325 2.836887 2.889288 2.809057 3.253660 2.882905 2.977306 3.127118 2.968534 2.948463 3.017397 3.198051 3.179881 3.074692 3.119581 3.510239 3.298503 5.072654 5.080516 57.416313 57.417273 57.413638 57.414469 57.412072 57.408257 57.399462 57.410700 57.396345 57.392824 57.401249 57.404100 57.402337 57.381690 57.398010 57.394640 57.377070 57.393021 57.391727 57.397531 57.393909 57.406002 80.060362 105.843002 105.843379 1.053940549584D+03 PT15490.800S 2017-07-18T07:57:38.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13248 0.85918 0.97380 0.85635 1.09973 1.28049 1.01198 0.30201 0.40022 0.27428 1.13249 0.85916 0.97726 0.84986 1.08317 1.31268 0.98965 0.23148 0.42394 0.31564 1.16038 0.82964 0.94960 0.73306 0.89272 0.98801 0.85728 0.19146 0.17571 0.19829 1.17429 0.81387 0.71884 0.60322 0.87839 0.86486 0.89448 0.03747 0.05033 0.10610 1.17435 0.81384 0.72269 0.51375 0.84667 0.87746 0.85916 -0.04982 -0.00489 -0.17442 1.17427 0.81389 0.71761 0.60532 0.87268 0.86146 0.90534 0.04885 0.03132 0.11985 1.17435 0.81392 0.71750 0.62480 0.84403 0.86574 0.89831 -0.00476 0.04864 0.13938 1.17433 0.81370 0.71365 0.63608 0.87029 0.85403 0.86065 0.01808 -0.08819 -0.10516 1.17425 0.81389 0.72317 0.60818 0.88223 0.88368 0.90072 0.05337 0.03963 0.19406 1.17425 0.81405 0.72079 0.65508 0.86846 0.89724 0.91258 0.10927 0.15968 0.24226 1.17423 0.81408 0.71783 0.66432 0.87516 0.88841 0.91804 0.11065 0.17374 0.21237 1.17423 0.81414 0.72108 0.62910 0.85937 0.90188 0.92566 0.08183 0.16617 0.31758 1.17424 0.81412 0.72194 0.64445 0.87412 0.90384 0.90640 0.08004 0.18111 0.20173 1.17424 0.81415 0.72019 0.63003 0.90381 0.84074 0.93510 0.15838 0.07846 0.23233 1.17448 0.81374 0.76080 0.38380 0.92396 0.89998 0.72363 -0.12772 -0.22637 0.11480 1.17418 0.81420 0.72055 0.73500 0.93270 0.93309 0.86806 0.23547 0.27604 0.15952 1.17419 0.81409 0.71981 0.69197 0.89347 0.89243 0.92103 0.15840 0.15572 0.23557 1.17426 0.81407 0.72028 0.68506 0.83547 0.90617 0.93389 0.05674 0.17829 0.27937 1.17419 0.81418 0.72172 0.73186 0.93166 0.93572 0.86178 0.25558 0.25850 0.14345 1.17459 0.81373 0.79399 0.34399 0.81740 0.90546 0.75236 0.11164 0.05296 0.08157 1.17419 0.81392 0.72793 0.61204 0.89474 0.85778 0.94160 0.03638 0.04932 0.13352 1.17434 0.81388 0.74564 0.62794 0.91508 0.91600 0.81410 0.14988 0.22125 0.24059 1.17456 0.81378 0.79256 0.35349 0.85758 0.90255 0.73489 0.06731 0.03292 0.12640 1.17416 0.81420 0.72868 0.70492 0.94385 0.89032 0.92714 0.23778 0.16133 0.21675 1.17458 0.81362 0.77814 0.32130 0.83834 0.89049 0.81132 0.18850 0.17930 0.21004 0.52117 0.24323 0.52454 0.23063 0.51929 0.26426 0.52039 0.21923 0.51897 0.26530 0.52125 0.26756 0.52211 0.24499 0.52170 0.24861 0.52120 0.25825 0.52109 0.23390 0.52018 0.24137 0.51827 0.25359 0.51466 0.21253 0.52029 0.26591 0.51911 0.25127 0.51450 0.22747 0.51492 0.25403 0.51547 0.25140 0.51769 0.24044 0.51498 0.23907 0.51726 0.23708 0.51544 0.25220 0.51608 0.25132 0.51517 0.24750 0.50922 0.19649 0.51459 0.20842 0.51031 0.25238 0.51104 0.24270 0.50905 0.23287 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 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.190514 -0.175331 0.023853 -0.141855 0.421216 -0.150574 -0.121908 0.252545 -0.273170 -0.553655 -0.548812 -0.591043 -0.501990 -0.487430 0.558899 -0.848826 -0.656680 -0.583604 -0.828628 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H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13254 0.85913 0.97637 0.87006 1.08035 1.28588 0.99901 0.30491 0.41588 0.28850 1.13256 0.85910 0.98050 0.86514 1.05646 1.30811 0.99250 0.24080 0.43087 0.32630 1.16045 0.82961 0.95437 0.75453 0.87861 0.98737 0.83918 0.20463 0.18291 0.21391 1.17435 0.81389 0.71776 0.61477 0.86854 0.85533 0.88785 0.03571 0.04117 0.09766 1.17442 0.81386 0.72130 0.53268 0.83168 0.86669 0.85376 -0.03674 -0.00655 -0.13234 1.17430 0.81391 0.71616 0.62096 0.86711 0.85756 0.89903 0.04874 0.02929 0.12374 1.17437 0.81393 0.71690 0.63342 0.84015 0.86440 0.89251 -0.00644 0.04359 0.13745 1.17436 0.81371 0.71310 0.64307 0.86685 0.85193 0.85446 0.02100 -0.08140 -0.10291 1.17434 0.81392 0.72098 0.63547 0.86226 0.87211 0.88839 0.04370 0.04218 0.17736 1.17430 0.81408 0.71934 0.66821 0.86200 0.89116 0.90403 0.11159 0.15982 0.23040 1.17426 0.81409 0.71656 0.67954 0.87092 0.88498 0.90986 0.11520 0.17173 0.19656 1.17428 0.81417 0.71969 0.65136 0.84693 0.89304 0.91972 0.08986 0.16579 0.28675 1.17428 0.81414 0.72075 0.65999 0.86083 0.89829 0.90195 0.07710 0.17756 0.19985 1.17429 0.81419 0.71938 0.64825 0.89461 0.82857 0.93198 0.15485 0.08507 0.22462 1.17453 0.81375 0.76176 0.41003 0.90773 0.89890 0.71581 -0.11744 -0.21301 0.10697 1.17421 0.81422 0.71951 0.74023 0.92604 0.92786 0.86547 0.23238 0.26934 0.15586 1.17423 0.81411 0.71849 0.70614 0.88512 0.88604 0.91524 0.15688 0.15136 0.23285 1.17430 0.81408 0.72024 0.69510 0.82523 0.90209 0.93054 0.06471 0.16887 0.27622 1.17423 0.81420 0.72046 0.74204 0.92639 0.93095 0.85284 0.24906 0.25356 0.14405 1.17469 0.81376 0.79342 0.38352 0.80090 0.89497 0.73447 0.09784 0.05722 0.09032 1.17425 0.81394 0.72450 0.62981 0.88190 0.84907 0.93327 0.03876 0.05489 0.12044 1.17436 0.81393 0.74479 0.62912 0.90285 0.91324 0.81450 0.13824 0.20233 0.24253 1.17463 0.81380 0.79156 0.36153 0.84803 0.88913 0.72698 0.06325 0.05287 0.13221 1.17421 0.81423 0.72641 0.72266 0.93452 0.87876 0.92251 0.23100 0.16119 0.23477 1.17463 0.81366 0.78261 0.33491 0.82501 0.89096 0.79169 0.19108 0.16438 0.21797 0.51602 0.27014 0.51781 0.25004 0.51373 0.27752 0.51547 0.25017 0.51333 0.28195 0.51543 0.27500 0.51679 0.25904 0.51746 0.25480 0.51664 0.27112 0.51587 0.24879 0.51566 0.25108 0.51322 0.26662 0.51034 0.22496 0.51582 0.27227 0.51492 0.26497 0.51123 0.23569 0.51103 0.26075 0.50904 0.26440 0.51366 0.24750 0.51172 0.24577 0.51430 0.24649 0.51164 0.26070 0.51239 0.26003 0.51155 0.25352 0.50333 0.22099 0.50990 0.22894 0.50257 0.25394 0.50750 0.24474 0.50565 0.23823 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 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.212649 -0.192357 -0.005557 -0.107024 0.381252 -0.150788 -0.110282 0.245825 -0.230711 -0.534917 -0.533692 -0.561604 -0.484759 -0.475810 0.540966 -0.825123 -0.640476 -0.571377 -0.807776 0.158889 -0.220839 -0.575902 0.146013 -0.800251 -0.186883 0.213846 0.232156 0.208747 0.234360 0.204718 0.209573 0.224161 0.227739 0.212238 0.235343 0.233258 0.220157 0.264692 0.211914 0.220111 0.253089 0.228224 0.226557 0.238847 0.242508 0.239209 0.227656 0.227578 0.234931 0.275682 0.261159 0.243498 0.247765 0.256116 0.00000 2.08575200e+00 1.07277910e+00 -4.24077956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3015 2.7267 -1.0779 6.0582 -228.8803 -152.6678 -147.6335 -20.5150 26.3717 0.4158 -52.4864 23.7261 28.7603 -20.5150 26.3717 0.4158 157.9269 56.5104 11.0437 70.3952 87.0952 -14.9392 -5.2276 1.0611 -2.9202 -22.7826 -15282.5562 -2448.0406 -798.2408 -574.3665 839.8572 -310.7124 36.1327 -13.2587 -7.4637 -2616.0558 -2075.7104 -522.0008 3.2698 29.6297 12.3630 0 -1059.4952688 3.304E-9 2.75E-5 -39.0223636,17.6397692,21.3825944,-15.2523672,19.6067302,0.3091693 C01 [X(C22H29N1O2)] 2.085752 1.0727791 -0.424078 @ 0.000003162 0.000009540 0.000053873 0.000020152 -0.000022371 -0.000012114 0.000083653 0.000104341 -0.000044991 -0.000005485 0.000060027 0.000023965 0.000015525 -0.000050906 -0.000016414 0.000004917 -0.000020242 -0.000008129 -0.000021989 0.000003443 -0.000007263 -0.000016447 -0.000007850 0.000024939 -0.000005895 0.000062599 0.000048503 -0.000001377 0.000011410 0.000007462 0.000012529 -0.000000206 0.000028723 0.000029134 -0.000057046 0.000024061 -0.000000571 0.000009740 0.000004091 -0.000064087 0.000032505 -0.000050231 0.000065485 -0.000000921 0.000003910 0.000010556 0.000024026 0.000008209 -0.000021174 -0.000035713 -0.000031635 -0.000017342 0.000004212 -0.000012068 0.000005653 -0.000005967 -0.000039462 -0.000012242 -0.000059370 -0.000042457 0.000000185 -0.000069355 0.000026123 -0.000077315 -0.000019731 0.000050936 -0.000002265 0.000022349 -0.000086141 0.000041505 0.000065125 -0.000019230 -0.000063087 -0.000089400 0.000049535 0.000000433 -0.000001971 -0.000000386 -0.000001853 -0.000009293 -0.000002993 0.000002532 0.000002035 -0.000007755 0.000022970 0.000011290 0.000010951 -0.000000506 0.000003505 -0.000007113 -0.000005286 0.000005498 0.000017906 0.000003554 0.000000616 0.000005359 0.000020299 0.000001682 -0.000007738 -0.000004015 0.000014345 -0.000019976 -0.000001342 0.000004790 -0.000009977 -0.000018376 -0.000004122 -0.000017524 -0.000002639 0.000005370 -0.000018261 -0.000003616 0.000019813 0.000017789 -0.000013132 0.000008493 0.000003141 0.000017836 0.000003904 -0.000005664 -0.000000452 0.000002717 0.000005768 -0.000004076 -0.000012246 0.000009247 0.000000347 -0.000001157 -0.000013410 0.000000685 -0.000006848 -0.000013093 -0.000004515 -0.000005447 -0.000004667 0.000001384 -0.000000797 0.000008981 0.000011595 -0.000017827 -0.000000472 0.000002945 -0.000008539 0.000007861 0.000002322 -0.000007940 0.000011618 -0.000002586 -0.000003145 -0.000002189 0.000016006 -0.000009752 -0.000025827 -0.000014266 0.000004517 0.000015319 -0.000001645 0.000002734 0.000035441 -0.000007784 0.000027537 0.000023468 310.2408999999998 AuxInfo=1/0/N:24,16,19,17,13,14,12,11,10,22,18,25,20,21,15,6,9,4,7,23,5,8,3,1,2/CRV:10.3,12.2,13.3,15.3,20.3,23.1,24.1,25.1/rA:54O1O1N1CCCCCCCCCCCC3CCCCC3CC3C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s10;s4;s6;s9s12;s8;s5;s13s15;s8;s8;s1s9;s18;s15;s2s21s22;s20;s3s21;s4;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000125284 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:24,16,19,17,13,14,12,11,10,22,18,25,20,21,15,6,9,4,7,23,5,8,3,1,2/CRV:10.3,12.2,13.3,15.3,20.3,23.1,24.1,25.1/rA:54O1O1N1CCCCCCCCCCCC3CCCCC3CC3C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s10;s4;s6;s9s12;s8;s5;s13s15;s8;s8;s1s9;s18;s15;s2s21s22;s20;s3s21;s4;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21830.inp" -scrdir="/scratch/" chk=000125284-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 000125284 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000214 0.000046 0.016909 0.004279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.349359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2261.1272294288 308 716 308 92 92 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 54 54 54 1.00e+00 60 F C22H29NO2 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 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:24,16,19,17,13,14,12,11,10,22,18,25,20,21,15,6,9,4,7,23,5,8,3,1,2/CRV:10.3,12.2,13.3,15.3,20.3,23.1,24.1,25.1/rA:54O1O1N1CCCCCCCCCCCC3CCCCC3CC3C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s10;s4;s6;s9s12;s8;s5;s13s15;s8;s8;s1s9;s18;s15;s2s21s22;s20;s3s21;s4;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5032439 0.1082669 0.0964367 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= 21736 NPrTT= 109423 LenC2= 18799 LenP2D= 59031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.96D-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= 288 289 289 290 291 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.96117096325 -1059.13540170987 -0.174230746614 -1059.24204430854 -0.106642598677 -1058.38198981553 0.860054493012 -1059.42474583849 -1.042756022962 -1059.48877674402 -0.064030905531 -1059.49370345660 -0.004926712579 -1059.49411353769 -0.000410081091 -1059.49414828324 -0.000034745547 -1059.49416648119 -0.000018197949 -1059.49527647864 -0.001109997454 -1059.49528713604 -0.000010657394 -1059.49528330115 0.000003834886 -1059.49528762582 -0.000004324664 -1059.49528779317 -0.000000167352 -1059.49528780373 -0.000000010563 -1059.49528780442 -0.000000000688 -1059.49528780459 -0.000000000169 -1059.49528780461 -0.000000000023 -1059.49528780 19 1.053940425238e+03 -6.984452570462e+03 2.609889627990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523244 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.52D+02 1.43D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 2.20D+02 3.79D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 5.70D-01 5.65D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 5.70D-04 2.22D-03. 84 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 4.99D-08 3.39D-05. 6 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 3.82D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.25D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 740 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.272 -10.699 228.479 16.239 -2.820 178.389 497.932 -38.327 389.695 72.533 -19.865 353.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12088.900S 2017-07-18T08:48:23.000+02:00 -18.76357 -18.75971 -14.01262 -10.00165 -9.99383 -9.96161 -9.95112 -9.95019 -9.94709 -9.92963 -9.92899 -9.92618 -9.92284 -9.92194 -9.91837 -9.91738 -9.91413 -9.91297 -9.91225 -9.91083 -9.91003 -9.90618 -9.90099 -9.89890 -9.89095 -0.95911 -0.95464 -0.83542 -0.81525 -0.79493 -0.75697 -0.74132 -0.71952 -0.71037 -0.69377 -0.67576 -0.66270 -0.64134 -0.63345 -0.61980 -0.60609 -0.57418 -0.55552 -0.54490 -0.52625 -0.52534 -0.49743 -0.47923 -0.47549 -0.46666 -0.45063 -0.44642 -0.43867 -0.43065 -0.42264 -0.41465 -0.40992 -0.40320 -0.39602 -0.39460 -0.38794 -0.38442 -0.38063 -0.37824 -0.37609 -0.36720 -0.35785 -0.35696 -0.35444 -0.34933 -0.34321 -0.34209 -0.33491 -0.32849 -0.32593 -0.32126 -0.31829 -0.31112 -0.30495 -0.30128 -0.29951 -0.29704 -0.29286 -0.29069 -0.28830 -0.28215 -0.27973 -0.26928 -0.26051 -0.24559 -0.21114 -0.20423 -0.10620 -0.07184 -0.01404 -0.01252 0.00033 0.04842 0.05111 0.05992 0.06254 0.06873 0.07044 0.07920 0.08314 0.08570 0.09221 0.09487 0.09683 0.10248 0.11057 0.11196 0.11467 0.11608 0.11870 0.12147 0.12399 0.13207 0.13411 0.13498 0.13943 0.14449 0.14739 0.15341 0.15654 0.15802 0.16860 0.17176 0.17322 0.17588 0.18005 0.18318 0.18706 0.19359 0.19697 0.20128 0.20208 0.20407 0.21194 0.21240 0.22093 0.22280 0.22925 0.23307 0.23635 0.24275 0.24585 0.25027 0.25747 0.26353 0.26951 0.27063 0.27764 0.28523 0.28566 0.29450 0.29636 0.30318 0.30447 0.30857 0.31930 0.32400 0.32757 0.33660 0.33800 0.34264 0.34432 0.35613 0.36554 0.37003 0.37187 0.37645 0.38115 0.38664 0.39369 0.40268 0.40714 0.41591 0.41936 0.42562 0.43031 0.43521 0.44022 0.44604 0.45216 0.45623 0.45835 0.46545 0.46889 0.47573 0.48158 0.49423 0.50301 0.50657 0.51253 0.52004 0.52774 0.53392 0.54209 0.54975 0.55372 0.55812 0.56602 0.57441 0.58482 0.59273 0.60570 0.61012 0.61913 0.62776 0.63768 0.64231 0.66550 0.67991 0.69341 0.71117 0.73978 0.74998 0.76919 0.79179 0.79744 0.80700 0.82307 0.82856 0.83798 0.84525 0.84908 0.87147 0.87474 0.87777 0.89521 0.90910 0.92446 0.93314 0.94084 0.94884 0.95841 0.96685 0.97303 0.99498 1.00639 1.00765 1.01609 1.02251 1.03926 1.04386 1.06490 1.06995 1.07141 1.08225 1.09429 1.10562 1.10653 1.10892 1.12300 1.13742 1.15691 1.16268 1.17483 1.18136 1.19331 1.20971 1.21666 1.24110 1.25362 1.25914 1.28079 1.30530 1.30882 1.32057 1.33408 1.34308 1.36826 1.38277 1.39645 1.45217 1.46726 1.49149 1.54871 1.62986 1.63680 1.69237 1.71176 22.36000 22.44202 22.50595 22.53262 22.53964 22.58558 22.59313 22.59526 22.61118 22.62106 22.63131 22.63774 22.65656 22.66294 22.67348 22.68304 22.69809 22.71188 22.72715 22.73742 22.75392 22.77834 31.48978 41.54550 41.54863 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 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.212666 -0.192349 -0.005554 -0.106951 0.381290 -0.151015 -0.110323 0.245661 -0.230786 -0.534974 -0.533606 -0.561629 -0.484622 -0.475799 0.540902 -0.825106 -0.640487 -0.571324 -0.807679 0.158964 -0.220866 -0.575846 0.146004 -0.800259 -0.186886 0.213833 0.232208 0.208804 0.234382 0.204719 0.209567 0.224160 0.227739 0.212244 0.235352 0.233250 0.220138 0.264691 0.211915 0.220109 0.253089 0.228223 0.226561 0.238841 0.242523 0.239214 0.227645 0.227575 0.234919 0.275691 0.261144 0.243496 0.247761 0.256115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.212666 -0.192349 -0.005554 0.106882 0.381290 0.081193 0.098481 0.245661 0.003596 -0.120688 -0.081708 -0.114033 -0.031234 0.000807 0.540902 -0.123686 -0.175085 -0.089587 -0.117540 0.158964 0.054825 -0.314702 0.146004 -0.052887 -0.186886 0.00000 2.06770776e+00 -1.09868698e+00 4.45269781e-01 3.13272277e+02 -1.06988936e+01 2.28479066e+02 1.62388544e+01 -2.81984981e+00 1.78388874e+02 -0.0006 -0.0004 0.0007 6.1384 9.2096 17.6699 32.9303 36.6131 48.5244 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.9048 36.4205 48.4687 68.0343 75.8590 95.6019 109.8458 117.9334 127.2245 150.4467 166.1569 189.2535 193.0267 205.9940 211.9365 230.8230 239.2709 250.8102 265.4788 272.7066 282.9027 305.4880 315.3930 339.6302 350.9503 362.5684 374.7901 412.6411 417.7188 427.9488 430.2282 455.0302 483.0026 494.8106 524.9126 545.8828 558.5043 580.1031 588.2102 618.5418 631.1500 646.8379 649.7957 693.9075 708.2460 737.5104 777.4492 811.4768 816.3225 831.8016 847.5298 871.9756 894.6027 905.1539 915.8755 923.1234 932.5603 938.1907 948.1467 954.5616 969.6736 979.7284 995.4995 1005.1156 1010.1990 1030.2802 1034.2628 1041.6962 1053.7068 1056.6508 1076.7577 1083.0011 1095.5491 1114.4722 1117.7328 1127.8503 1135.0277 1140.7299 1156.1813 1166.0505 1181.3437 1185.5703 1190.9613 1201.9714 1209.7298 1216.8471 1223.3332 1234.9247 1241.8814 1253.3784 1261.4351 1268.4851 1277.5021 1284.2645 1290.9195 1297.4651 1311.0751 1319.1687 1325.1325 1330.7936 1333.6212 1336.9735 1345.9942 1351.6978 1357.6623 1360.2429 1369.2236 1369.5980 1392.0595 1403.4611 1442.9529 1453.0551 1458.9594 1459.2299 1467.7050 1469.2888 1469.8273 1472.6658 1479.0960 1481.2442 1487.3204 1490.7212 1495.0153 1592.3624 1621.9136 1625.8743 2202.4749 2909.1525 2919.5155 2955.9025 2957.5932 2963.2360 2968.8204 2973.3911 2975.4135 2978.7330 2988.2791 2989.8517 2992.9442 2995.1083 2999.5007 3014.8116 3021.7542 3040.7285 3044.3536 3050.4110 3051.1411 3061.2947 3069.4886 3074.1645 3076.3117 3079.2665 3090.4348 3093.7114 3118.9200 3126.1743 6.5260 4.5937 4.9253 3.9018 6.1694 3.1052 4.0406 1.0476 4.4136 2.5309 3.9841 2.1079 1.2833 3.2635 4.0708 1.4821 3.6481 2.2834 2.8338 2.7256 2.3091 3.3025 3.4566 3.3539 2.8999 2.5431 3.8176 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