Gaussian 09 GINC-KIMIK2069 CBGUSER 000177831 EM64L-G09RevD.01 14-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 322.2102999999998 0 1 AuxInfo=1/0/N:24,15,14,10,11,12,13,16,17,19,23,20,22,8,9,21,25,18,6,7,5,2,3,4,1/E:(6,7)(8,9)/CRV:16.3,17.3,18.3,22.1,24.1,25.1/rA:56O1O1OO1NNNCCCCCCCCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9s10;s8;s8;s9;s14;s6s12;s6s13;s1s5s9;s5s15;s5;s2s7s20;s7;s22;s22;s3s4s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s6;s20;s20;s7;s22;s23;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26190.inp" -scrdir="/scratch/" chk=000177831.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 000177831 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 16 16 16 16 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 20 20 20 22 22 22 23 23 23 24 24 24 18 21 25 56 25 18 19 20 16 17 46 21 22 49 10 12 13 26 11 14 18 27 11 28 29 30 31 16 32 33 17 34 35 15 36 37 19 38 39 40 41 42 43 44 45 21 47 48 23 24 50 25 51 52 53 54 55 1.2342 1.2285 1.3557 0.9809 1.2245 1.3975 1.4621 1.457 1.4646 1.4645 1.0196 1.3874 1.4453 1.0161 1.5262 1.534 1.5339 1.099 1.5284 1.5248 1.5319 1.0993 1.5245 1.0934 1.0974 1.0957 1.0973 1.5286 1.0978 1.0951 1.5285 1.0965 1.0979 1.5165 1.0973 1.0963 1.5158 1.0969 1.0954 1.0956 1.097 1.0955 1.097 1.0965 1.0957 1.5138 1.0953 1.0947 1.5295 1.527 1.0973 1.509 1.0969 1.0967 1.0955 1.0948 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 18 18 19 16 16 17 21 21 22 10 10 10 12 12 13 11 11 11 14 14 18 8 8 8 11 11 28 9 9 9 10 10 30 8 8 8 16 16 32 8 8 8 17 17 34 9 9 9 15 15 36 14 14 14 19 19 38 6 6 6 12 12 40 6 6 6 13 13 42 1 1 5 5 5 5 15 15 44 5 5 5 21 21 47 2 2 7 7 7 7 23 23 24 22 22 22 25 25 51 22 22 22 53 53 54 3 3 4 3 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 56 19 20 20 17 46 46 22 49 49 12 13 26 13 26 26 14 18 27 18 27 27 11 28 29 28 29 29 10 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 15 36 37 36 37 37 19 38 39 38 39 39 12 40 41 40 41 41 13 42 43 42 43 43 5 9 9 15 44 45 44 45 45 21 47 48 47 48 48 7 20 20 23 24 50 24 50 50 25 51 52 51 52 52 53 54 55 54 55 55 4 23 23 111.945 123.3797 119.4903 115.7441 110.9276 109.2498 109.2597 123.2804 119.0327 117.6224 111.0598 111.0646 108.983 109.9384 108.4221 107.2546 110.2165 110.9745 109.0515 113.3718 107.3659 105.6192 111.2046 108.4756 110.0783 110.5659 110.2093 106.1707 111.1966 109.0686 110.4228 109.0448 110.221 106.7682 111.1918 110.076 110.8828 109.1899 108.4637 106.9191 111.1758 110.0808 109.8988 109.2877 109.3885 106.9096 109.123 110.6433 110.3228 110.0099 109.348 107.3718 109.1587 109.9644 110.449 110.0629 109.9532 107.2365 111.8488 108.6914 110.042 109.0282 110.1889 106.8977 111.8434 108.7093 110.0454 109.0072 110.1935 106.8985 123.3411 120.1584 116.2912 114.0888 107.1558 108.7773 109.6889 109.1429 107.7951 109.5585 110.2074 109.0041 107.7929 112.0216 108.2382 125.2567 123.1936 111.5078 109.8944 109.9166 107.7163 112.043 109.4865 107.6633 111.8864 111.0327 111.0412 109.6193 106.3207 106.7064 110.7851 110.8829 111.1986 108.0744 107.5791 108.1866 123.2627 112.9668 123.76 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 56 56 19 19 20 20 18 18 18 20 20 20 18 18 18 19 19 19 17 17 17 46 46 46 16 16 16 46 46 46 22 22 49 49 21 21 21 49 49 49 12 12 12 13 13 13 26 26 26 10 10 10 13 13 13 26 26 26 10 10 10 12 12 12 26 26 26 14 14 14 18 18 18 27 27 27 11 11 11 18 18 18 27 27 27 11 11 14 14 27 27 8 8 8 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 5 5 47 47 48 48 7 7 7 24 24 24 50 50 50 7 7 7 23 23 23 50 50 50 22 22 51 51 52 52 3 3 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 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 25 25 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 4 23 1 9 1 9 15 44 45 15 44 45 21 47 48 21 47 48 12 40 41 12 40 41 13 42 43 13 42 43 2 20 2 20 23 24 50 23 24 50 11 28 29 11 28 29 11 28 29 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 10 30 31 10 30 31 10 30 31 15 36 37 15 36 37 15 36 37 1 5 1 5 1 5 9 30 31 9 30 31 9 30 31 6 40 41 6 40 41 6 40 41 6 42 43 6 42 43 6 42 43 19 38 39 19 38 39 19 38 39 5 44 45 5 44 45 5 44 45 2 7 2 7 2 7 25 51 52 25 51 52 25 51 52 53 54 55 53 54 55 53 54 55 3 4 3 4 3 4 -0.1998 -179.056 166.0083 -19.2535 0.0304 174.7686 28.5359 -93.0822 150.6363 -165.0052 73.3766 -42.9049 89.075 -29.3705 -148.0226 -77.9443 163.6102 44.9581 -58.5933 -179.0225 64.231 -179.0976 60.4732 -56.2734 58.6284 179.0398 -64.2004 179.127 -60.4616 56.2981 -0.0043 177.6967 177.0043 -5.2947 88.7984 -147.4474 -30.4123 -88.2496 35.5045 152.5397 -75.7599 162.4439 46.6737 161.5637 39.7675 -76.0027 43.6181 -78.1781 166.0518 -175.4691 -54.3348 63.7689 -52.1442 68.99 -172.9063 64.8179 -174.0479 -55.9442 175.4934 -63.2565 54.239 52.1714 173.4215 -69.0831 -65.5179 55.7322 173.2276 -155.1322 -34.8434 82.1851 78.4329 -161.2784 -44.2499 -37.508 82.7807 -160.1908 -178.8081 -57.6338 61.0363 -53.7301 67.4442 -173.8857 62.5311 -176.2946 -57.6244 -28.7041 156.3794 -153.3733 31.7101 89.3405 -85.5761 178.9505 58.6477 -58.2505 -60.4779 179.2194 62.3212 56.5926 -63.7102 179.3916 55.8995 176.1321 -66.8412 -65.7528 54.4798 171.5066 178.0748 -61.6926 55.3341 -55.9645 -176.202 66.7801 -177.6779 62.0846 -54.9333 65.5883 -54.6491 -171.6671 62.0208 -58.816 -176.9748 -59.5384 179.6248 61.466 -177.2256 61.9375 -56.2212 -49.0269 71.1821 -170.9262 71.7498 -168.0412 -50.1495 -170.3331 -50.1241 67.7676 -33.0356 149.2077 86.8983 -90.8584 -154.131 28.1123 -76.4971 46.3329 164.8819 160.9983 -76.1718 42.3773 41.6238 164.4537 -76.9972 57.2855 177.2851 -62.299 179.7776 -60.2229 60.1931 -59.7827 60.2169 -179.3672 117.651 -61.1986 -5.9782 175.1722 -120.9629 60.1874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 22578 NPrTT= 113193 LenC2= 17610 LenP2D= 52974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.24D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00233 0.00272 0.00309 0.00321 0.00441 0.00502 0.00516 0.00593 0.00639 0.00686 0.00751 0.00829 0.00975 0.01079 0.01180 0.01364 0.01493 0.02262 0.02285 0.02409 0.02692 0.02905 0.03168 0.03439 0.03515 0.03650 0.03816 0.03873 0.03964 0.04057 0.04296 0.04374 0.04470 0.04533 0.04711 0.04755 0.04873 0.04897 0.04950 0.04998 0.05060 0.05130 0.05238 0.05456 0.05549 0.05559 0.05644 0.05703 0.05949 0.06018 0.06234 0.06291 0.06435 0.06474 0.07060 0.07118 0.07718 0.08010 0.08077 0.08104 0.08163 0.08486 0.08586 0.08662 0.08765 0.08834 0.08876 0.09155 0.09553 0.09962 0.10320 0.11993 0.12007 0.12251 0.12356 0.12482 0.12632 0.13886 0.14217 0.15118 0.15571 0.15770 0.15890 0.15934 0.16194 0.16271 0.17048 0.17936 0.17971 0.18133 0.19510 0.19918 0.20815 0.21154 0.21542 0.22600 0.22966 0.23723 0.24185 0.25152 0.25978 0.26637 0.27453 0.27498 0.28241 0.28443 0.28672 0.29117 0.29386 0.29620 0.29714 0.29907 0.30403 0.30647 0.31087 0.31891 0.32502 0.32916 0.33341 0.33707 0.33757 0.33872 0.33910 0.33928 0.33963 0.33976 0.33986 0.34005 0.34014 0.34036 0.34046 0.34062 0.34103 0.34112 0.34129 0.34160 0.34182 0.34192 0.34195 0.34242 0.34281 0.34327 0.34491 0.34670 0.35011 0.35056 0.35502 0.35611 0.36123 0.38428 0.39055 0.44182 0.44300 0.46272 0.48999 0.50318 0.51246 0.57601 0.79613 0.88873 0.90934 RFO step: Lambda=-9.90667065D-08. 1 2 3 0.00182259 0.00000140 0.00000000 0.00000072 0.00000003 0.00000003 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 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 2.42797 2.40172 2.65213 1.88182 2.36226 2.61882 2.81238 2.80581 2.79442 2.79629 1.94255 2.60187 2.78061 1.95536 2.92569 2.93324 2.93247 2.10530 2.93506 2.92624 2.91051 2.10334 2.92124 2.09029 2.10114 2.09405 2.09366 2.91761 2.09519 2.09249 2.91544 2.09378 2.09417 2.90876 2.09583 2.08962 2.90302 2.09277 2.08906 2.09026 2.12054 2.09001 2.12005 2.09677 2.09035 2.92368 2.08584 2.08173 2.96326 2.91504 2.08984 2.86164 2.08479 2.08556 2.08638 2.08615 2.09099 1.89564 2.18752 2.05782 2.02435 1.96674 1.96345 1.96422 2.14951 2.03225 2.10017 1.97755 1.92965 1.88399 1.90946 1.88037 1.87951 1.96476 1.94464 1.87976 1.94931 1.87337 1.84505 1.99982 1.89968 1.90044 1.88634 1.90284 1.87054 1.98279 1.87859 1.90857 1.91448 1.90857 1.86719 1.94256 1.90464 1.93290 1.89765 1.90286 1.88191 1.94858 1.91843 1.90496 1.91540 1.89490 1.88010 1.92552 1.91573 1.90374 1.92145 1.93135 1.86505 1.92559 1.91036 1.94063 1.91875 1.89484 1.87292 1.91690 1.89793 1.96076 1.92201 1.89026 1.87560 1.91120 1.89795 1.96143 1.92356 1.89308 1.87643 2.09318 2.11703 2.07283 1.96094 1.89568 1.88372 1.92570 1.92893 1.86578 1.97469 1.88701 1.89331 1.91669 1.87413 1.91769 2.17005 2.13077 1.98233 1.94830 1.91518 1.86992 1.92363 1.88424 1.92160 1.95972 1.90397 1.89039 1.92518 1.87390 1.90974 1.92721 1.92983 1.94130 1.89052 1.88710 1.88632 2.13211 1.95093 2.20014 0.10046 -3.03857 2.93319 -0.22640 -0.02496 3.09863 0.38973 -1.74555 2.52079 -2.93216 1.21574 -0.80111 1.46011 -0.66667 -2.74554 -1.51517 2.64123 0.56236 -1.05695 3.12191 1.04807 2.98306 0.87874 -1.19511 1.05399 -3.12641 -1.05110 -2.98642 -0.88364 1.19167 -0.00884 3.12397 -3.09692 0.03589 1.62428 -2.52106 -0.43512 -1.57283 0.56502 2.65096 -1.05293 3.11647 1.08281 3.07957 0.96578 -1.06788 1.02788 -1.08591 -3.11957 -3.08935 -0.99500 1.07401 -0.92759 1.16677 -3.04741 1.11095 -3.07788 -1.00887 3.12100 -1.03235 1.02607 0.93133 3.06117 -1.16359 -1.10775 1.02209 3.08051 -2.64139 -0.51813 1.50436 1.43626 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0.00054 0.00047 0.00044 -0.00057 -0.00047 -0.00064 -0.00063 -0.00054 -0.00071 -0.00056 -0.00047 -0.00064 -0.00077 -0.00075 -0.00061 -0.00059 -0.00066 -0.00064 0.00006 0.00008 0.00004 0.00002 0.00008 0.00009 0.00003 0.00004 0.00000 0.00001 0.00000 0.00001 0.00008 -0.00010 0.00002 -0.00007 0.00001 0.00004 0.00007 0.00009 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00004 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00009 -0.00003 0.00011 -0.00007 0.00004 0.00023 0.00009 -0.00005 0.00009 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00016 -0.00003 0.00001 0.00004 0.00011 0.00008 0.00018 -0.00014 0.00012 0.00004 -0.00002 -0.00001 -0.00003 0.00008 -0.00002 -0.00001 -0.00002 0.00011 -0.00005 0.00007 0.00001 -0.00015 0.00008 0.00005 0.00000 0.00003 -0.00013 -0.00004 -0.00001 0.00002 0.00004 0.00003 -0.00005 -0.00004 -0.00003 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00009 -0.00009 -0.00003 -0.00004 0.00007 0.00000 0.00002 0.00002 0.00002 -0.00007 0.00002 -0.00001 0.00000 0.00001 0.00006 0.00006 -0.00009 -0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00005 -0.00006 0.00000 -0.00013 0.00003 -0.00008 0.00011 0.00005 0.00003 0.00018 0.00012 -0.00012 0.00000 -0.00015 -0.00004 -0.00006 -0.00016 0.00022 0.00002 0.00002 -0.00005 -0.00020 0.00011 0.00011 0.00004 -0.00017 0.00004 0.00002 0.00004 0.00004 0.00018 -0.00008 -0.00008 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00023 0.00025 0.00045 -0.00054 0.00028 -0.00072 0.00081 0.00074 0.00074 0.00098 0.00091 0.00091 -0.00108 -0.00129 -0.00124 -0.00124 -0.00144 -0.00139 0.00004 -0.00003 -0.00003 -0.00038 -0.00046 -0.00046 -0.00013 -0.00008 -0.00008 0.00024 0.00029 0.00029 0.00020 0.00041 -0.00018 0.00002 -0.00104 -0.00127 -0.00115 -0.00064 -0.00087 -0.00075 0.00025 0.00012 0.00014 0.00016 0.00004 0.00005 0.00020 0.00007 0.00009 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00005 0.00004 0.00006 0.00007 -0.00003 -0.00006 -0.00009 -0.00006 -0.00009 -0.00012 -0.00008 -0.00011 -0.00014 -0.00013 -0.00008 -0.00009 -0.00030 -0.00025 -0.00026 -0.00016 -0.00011 -0.00012 0.00022 0.00016 0.00010 0.00041 0.00036 0.00029 0.00028 0.00022 0.00016 -0.00100 0.00000 -0.00112 -0.00012 -0.00109 -0.00008 -0.00033 -0.00037 -0.00032 -0.00019 -0.00023 -0.00018 -0.00029 -0.00033 -0.00028 -0.00004 0.00000 -0.00005 -0.00009 -0.00004 -0.00010 -0.00007 -0.00002 -0.00008 0.00019 0.00014 0.00016 0.00022 0.00017 0.00019 0.00024 0.00019 0.00021 -0.00009 -0.00003 -0.00005 -0.00002 0.00005 0.00003 -0.00003 0.00003 0.00001 -0.00046 -0.00043 -0.00030 -0.00046 -0.00044 -0.00031 -0.00050 -0.00048 -0.00035 0.00023 0.00003 0.00051 0.00031 0.00037 0.00017 0.00050 0.00043 0.00040 0.00059 0.00052 0.00050 0.00051 0.00044 0.00042 -0.00057 -0.00049 -0.00065 -0.00067 -0.00058 -0.00074 -0.00059 -0.00051 -0.00067 -0.00088 -0.00086 -0.00071 -0.00069 -0.00078 -0.00076 2.42802 2.40180 2.65217 1.88184 2.36234 2.61891 2.81241 2.80585 2.79442 2.79630 1.94255 2.60188 2.78069 1.95526 2.92571 2.93317 2.93248 2.10535 2.93512 2.92633 2.91052 2.10333 2.92124 2.09032 2.10115 2.09409 2.09367 2.91765 2.09520 2.09250 2.91546 2.09378 2.09418 2.90877 2.09583 2.08963 2.90302 2.09276 2.08907 2.09027 2.12057 2.09001 2.12006 2.09685 2.09032 2.92378 2.08577 2.08177 2.96349 2.91513 2.08978 2.86173 2.08477 2.08557 2.08637 2.08616 2.09101 1.89580 2.18750 2.05782 2.02439 1.96685 1.96353 1.96440 2.14937 2.03238 2.10021 1.97753 1.92964 1.88396 1.90954 1.88035 1.87950 1.96474 1.94476 1.87971 1.94938 1.87339 1.84491 1.99990 1.89973 1.90044 1.88636 1.90271 1.87050 1.98278 1.87861 1.90862 1.91451 1.90852 1.86715 1.94253 1.90468 1.93290 1.89765 1.90285 1.88190 1.94862 1.91840 1.90497 1.91537 1.89492 1.88009 1.92561 1.91565 1.90370 1.92141 1.93141 1.86505 1.92561 1.91038 1.94065 1.91868 1.89486 1.87291 1.91690 1.89793 1.96082 1.92207 1.89017 1.87557 1.91118 1.89798 1.96142 1.92359 1.89305 1.87642 2.09323 2.11697 2.07283 1.96081 1.89571 1.88364 1.92580 1.92898 1.86580 1.97487 1.88713 1.89319 1.91669 1.87398 1.91765 2.16999 2.13061 1.98255 1.94832 1.91520 1.86988 1.92343 1.88435 1.92171 1.95976 1.90381 1.89043 1.92520 1.87394 1.90978 1.92738 1.92975 1.94122 1.89053 1.88711 1.88628 2.13213 1.95091 2.20014 0.10069 -3.03832 2.93365 -0.22694 -0.02468 3.09791 0.39055 -1.74481 2.52153 -2.93118 1.21665 -0.80020 1.45903 -0.66795 -2.74678 -1.51641 2.63979 0.56097 -1.05691 3.12188 1.04803 2.98268 0.87829 -1.19556 1.05386 -3.12649 -1.05118 -2.98618 -0.88335 1.19196 -0.00864 3.12438 -3.09711 0.03591 1.62323 -2.52234 -0.43627 -1.57347 0.56415 2.65021 -1.05268 3.11659 1.08295 3.07973 0.96582 -1.06782 1.02808 -1.08584 -3.11948 -3.08937 -0.99500 1.07403 -0.92757 1.16680 -3.04736 1.11099 -3.07782 -1.00880 3.12096 -1.03241 1.02598 0.93127 3.06108 -1.16371 -1.10783 1.02198 3.08037 -2.64152 -0.51821 1.50426 1.43596 -2.72391 -0.70144 -0.57985 1.54346 -2.71725 -3.09877 -0.97845 1.05942 -0.89556 1.22477 -3.02055 1.11902 -3.04384 -1.00597 -0.47633 2.68453 -2.69044 0.47042 1.56079 -1.56154 -3.05468 1.12531 -0.91723 -0.93344 -3.03663 1.20401 1.09410 -1.00909 -3.05163 0.98458 3.07432 -1.16255 -1.11394 0.97579 3.02211 3.12180 -1.07165 0.97467 -0.98497 -3.07214 1.16116 -3.11652 1.07950 -0.97039 1.11591 -0.97125 -3.02114 1.08008 -1.03342 -3.09964 -1.03682 3.13286 1.06664 -3.09460 1.07509 -0.99113 -0.79745 1.32077 -2.90248 1.31110 -2.85387 -0.79393 -2.92814 -0.80992 1.25001 1.85684 -1.27640 -2.31602 0.83393 -0.23159 2.91836 -1.24538 0.89421 2.97150 2.90492 -1.23869 0.83861 0.80543 2.94501 -1.26088 1.00053 3.09263 -1.09475 -3.13034 -1.03823 1.05758 -1.05350 1.03860 3.13441 1.58786 -1.55103 -0.53958 2.60471 -2.61931 0.52499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000011 0.008927 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.189453e-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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 20 20 20 22 22 22 23 23 23 24 24 24 18 21 25 56 25 18 19 20 16 17 46 21 22 49 10 12 13 26 11 14 18 27 11 28 29 30 31 16 32 33 17 34 35 15 36 37 19 38 39 40 41 42 43 44 45 21 47 48 23 24 50 25 51 52 53 54 55 1.2848 1.2709 1.4034 0.9958 1.2501 1.3858 1.4882 1.4848 1.4787 1.4797 1.028 1.3768 1.4714 1.0347 1.5482 1.5522 1.5518 1.1141 1.5532 1.5485 1.5402 1.113 1.5459 1.1061 1.1119 1.1081 1.1079 1.5439 1.1087 1.1073 1.5428 1.108 1.1082 1.5392 1.1091 1.1058 1.5362 1.1074 1.1055 1.1061 1.1221 1.106 1.1219 1.1096 1.1062 1.5471 1.1038 1.1016 1.5681 1.5426 1.1059 1.5143 1.1032 1.1036 1.1041 1.1039 1.1065 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 25 18 18 19 16 16 17 21 21 22 10 10 10 12 12 13 11 11 11 14 14 18 8 8 8 11 11 28 9 9 9 10 10 30 8 8 8 16 16 32 8 8 8 17 17 34 9 9 9 15 15 36 14 14 14 19 19 38 6 6 6 12 12 40 6 6 6 13 13 42 1 1 5 5 5 5 15 15 44 5 5 5 21 21 47 2 2 7 7 7 7 23 23 24 22 22 22 25 25 51 22 22 22 53 53 54 3 3 4 3 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 56 19 20 20 17 46 46 22 49 49 12 13 26 13 26 26 14 18 27 18 27 27 11 28 29 28 29 29 10 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 15 36 37 36 37 37 19 38 39 38 39 39 12 40 41 40 41 41 13 42 43 42 43 43 5 9 9 15 44 45 44 45 45 21 47 48 47 48 48 7 20 20 23 24 50 24 50 50 25 51 52 51 52 52 53 54 55 54 55 55 4 23 23 108.6121 125.3358 117.9042 115.9865 112.6858 112.4973 112.5414 123.1581 116.4396 120.3311 113.3051 110.561 107.9448 109.404 107.7373 107.6878 112.5722 111.4199 107.7021 111.6874 107.3364 105.7138 114.5813 108.8435 108.8872 108.0791 109.025 107.1741 113.6054 107.6354 109.3533 109.6919 109.3531 106.982 111.3005 109.1276 110.7472 108.7273 109.0258 107.8257 111.6451 109.9181 109.1463 109.7444 108.57 107.7219 110.3244 109.7633 109.076 110.0909 110.658 106.8596 110.3281 109.4554 111.1896 109.9363 108.5664 107.3105 109.8303 108.7432 112.3434 110.1228 108.3038 107.4639 109.5036 108.7444 112.3815 110.212 108.4654 107.5116 119.9303 121.2971 118.7644 112.3535 108.6146 107.9292 110.3343 110.5197 106.9011 113.1413 108.118 108.4785 109.8181 107.38 109.8753 124.3348 122.0839 113.5793 111.6293 109.7315 107.1387 110.216 107.9592 110.0998 112.2837 109.0897 108.3111 110.3049 107.3667 109.4203 110.4208 110.5708 111.2282 108.3186 108.1229 108.0784 122.1609 111.7801 126.0589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 56 56 19 19 20 20 18 18 18 20 20 20 18 18 18 19 19 19 17 17 17 46 46 46 16 16 16 46 46 46 22 22 49 49 21 21 21 49 49 49 12 12 12 13 13 13 26 26 26 10 10 10 13 13 13 26 26 26 10 10 10 12 12 12 26 26 26 14 14 14 18 18 18 27 27 27 11 11 11 18 18 18 27 27 27 11 11 14 14 27 27 8 8 8 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 5 5 47 47 48 48 7 7 7 24 24 24 50 50 50 7 7 7 23 23 23 50 50 50 22 22 51 51 52 3 3 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 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 25 25 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 4 23 1 9 1 9 15 44 45 15 44 45 21 47 48 21 47 48 12 40 41 12 40 41 13 42 43 13 42 43 2 20 2 20 23 24 50 23 24 50 11 28 29 11 28 29 11 28 29 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 10 30 31 10 30 31 10 30 31 15 36 37 15 36 37 15 36 37 1 5 1 5 1 5 9 30 31 9 30 31 9 30 31 6 40 41 6 40 41 6 40 41 6 42 43 6 42 43 6 42 43 19 38 39 19 38 39 19 38 39 5 44 45 5 44 45 5 44 45 2 7 2 7 2 7 25 51 52 25 51 52 25 51 52 53 54 55 53 54 55 53 54 55 3 4 3 4 3 5.7561 -174.097 168.0597 -12.9717 -1.4302 177.5384 22.3301 -100.0124 144.4307 -168.0007 69.6568 -45.9001 83.6582 -38.1971 -157.3078 -86.8131 151.3315 32.2209 -60.5589 178.8725 60.0497 170.9167 50.3482 -68.4746 60.3893 -179.13 -60.2238 -171.1094 -50.6287 68.2776 -0.5065 178.9904 -177.4407 2.0562 93.0642 -144.4463 -24.9303 -90.1163 32.3731 151.8891 -60.3284 178.5607 62.0406 176.4462 55.3353 -61.1848 58.8931 -62.2178 -178.738 -177.0068 -57.0091 61.5365 -53.1468 66.8509 -174.6036 63.6527 -176.3497 -57.8041 178.8199 -59.1493 58.7893 53.3615 175.3923 -66.669 -63.4692 58.5616 176.5003 -151.3405 -29.6866 86.1934 82.2917 -156.0544 -40.1744 -33.2139 88.44 -155.68 -177.559 -56.0705 60.6948 -51.3351 70.1534 -173.0813 64.0994 -174.412 -57.6468 -27.2342 153.8119 -154.0863 26.9598 89.489 -89.4649 -175.0017 64.4969 -52.5356 -53.4715 -173.9728 68.9947 62.704 -57.7973 -174.8298 56.415 176.1455 -66.606 -63.8194 55.9111 173.1596 178.8699 -61.3995 55.8489 -56.4457 -176.0284 66.5207 -178.5765 61.8409 -55.61 63.923 -55.6597 -173.1105 61.8895 -59.2088 -177.5936 -59.4044 179.4973 61.1125 -177.3054 61.5963 -56.7885 -45.6643 75.6995 -166.2824 75.1469 -163.4893 -45.4712 -167.7414 -46.3776 71.6404 106.3756 -73.134 -132.7272 47.7631 -13.2904 167.1999 -71.3832 51.21 170.2316 166.4054 -71.0015 48.0201 46.1181 168.7113 -72.2671 57.3587 177.2227 -62.6873 -179.3168 -59.4528 60.6372 -60.3273 59.5367 179.6267 91.0283 -88.818 -30.8753 149.2785 -150.0305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 322.2102999999998 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-0.30886 -0.00057 0.00220 -0.00056 -0.00041 -0.03431 -0.00786 -0.00015 0.00014 0.01077 0.03385 -0.00558 -0.04763 -0.00403 0.00275 -0.00168 0.00024 0.00064 0.00119 0.00167 0.00002 -0.00187 0.00532 0.00484 -0.01621 0.00416 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 55 H 1S 2S 56 H 1S 2S 1 -5.2956 3.7413 -2.1352 6.8264 -133.0003 -143.9449 -149.0274 -2.8181 24.1813 5.0012 8.9905 -1.9540 -7.0366 -2.8181 24.1813 5.0012 -274.8565 2.5873 -15.6413 -5.5076 -66.1332 10.0520 -10.5256 23.5732 0.8116 -37.1885 -16148.0936 -2116.8959 -1336.6551 -51.4187 654.1313 -0.9464 -6.4697 -7.8980 49.7361 -2940.6395 -2908.0838 -570.5764 8.8997 -18.4656 -101.8215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:24,15,14,10,11,12,13,16,17,19,23,20,22,8,9,21,25,18,6,7,5,2,3,4,1/E:(6,7)(8,9)/CRV:16.3,17.3,18.3,22.1,24.1,25.1/rA:56O1O1OO1NNNCCCCCCCCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9s10;s8;s8;s9;s14;s6s12;s6s13;s1s5s9;s5s15;s5;s2s7s20;s7;s22;s22;s3s4s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s6;s20;s20;s7;s22;s23;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2982272 0.0918025 0.0761589 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 289 289 289 289 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 22578 NPrTT= 113193 LenC2= 18260 LenP2D= 54801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.35D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 290 290 290 291 292 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1167.49881016859 -1167.28637912104 0.212431047555 -1167.88862793517 -0.602248814138 -1167.94593890626 -0.057310971083 -1168.15732743863 -0.211388532372 -1168.17073489667 -0.013407458041 -1168.17255648108 -0.001821584414 -1168.17303840970 -0.000481928618 -1168.17305277917 -0.000014369473 -1168.17279084314 0.000261936035 -1168.17279668463 -0.000005841488 -1168.17279349546 0.000003189167 -1168.17279755432 -0.000004058860 -1168.17279768737 -0.000000133055 -1168.17279768945 -0.000000002076 -1168.17279768981 -0.000000000362 -1168.17279768996 -0.000000000150 -1168.17279768993 0.000000000034 -1168.17279769 18 1.164077705586e+03 -7.296762859017e+03 2.679859818123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 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. -2.08344573e+00 1.47195953e+00 -8.40064823e-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 55 56 8 8 8 8 7 7 7 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 1 1 0.002005157 -0.045185434 -0.014323920 0.013440157 -0.010959580 0.041019210 -0.003049268 0.032717426 -0.012178357 0.012203858 -0.022171584 0.031329861 0.013178126 -0.001805870 -0.012558168 0.002956806 0.005793951 -0.008823698 0.009533227 0.000941792 -0.001216798 0.005582469 0.002618942 -0.007562591 -0.002478892 0.002421740 0.013676727 0.002196061 -0.009751382 0.005376172 0.000374540 -0.001535397 -0.010431621 0.004338867 -0.004567436 0.004341071 0.003047767 0.000064791 0.003215021 -0.000789676 0.006583619 -0.002171027 -0.000824263 0.002943945 0.001060048 0.005616896 0.010112693 0.000989657 0.003292927 -0.005701593 -0.010145007 -0.007060487 0.038017991 0.004664860 -0.007863101 0.003013764 0.001150509 0.013048388 0.005044861 0.002308433 -0.026441680 0.004372734 -0.038173486 -0.004850635 -0.012649626 0.001663720 -0.009878024 0.010717229 0.005930080 -0.001955990 -0.001005322 -0.002114095 -0.010845826 -0.012107615 -0.019173517 -0.003869709 -0.003345838 0.006611797 0.004227974 0.002422489 -0.006310508 -0.007520257 -0.002969625 -0.002191006 0.004402779 0.006477778 -0.003874738 0.002747963 0.006501830 0.004090374 -0.003069170 -0.004558397 0.002248448 0.002620868 0.001781929 -0.006195637 -0.003752491 0.004817661 0.005140223 -0.004766326 -0.004913624 -0.001455842 0.003211296 0.003697685 -0.004832313 -0.001642903 -0.002959182 0.006241311 0.006454273 0.002074961 0.002454868 0.002851500 0.002447579 -0.005804274 -0.005576874 0.004889759 0.002158892 0.005659230 0.004808419 0.002500875 -0.009471311 -0.003810882 0.013124515 0.004448813 -0.004985239 -0.003992271 -0.010113579 -0.008894813 0.009645469 -0.007259590 0.001858566 0.008618996 -0.006722879 0.001291677 -0.004824523 0.011003754 -0.001857767 0.000778954 0.006733138 -0.003646273 -0.002331019 -0.004875483 0.003926546 -0.004649684 -0.000933238 0.002013288 -0.004547314 0.003820279 -0.000422582 0.005943167 -0.000770430 0.002445666 -0.004432676 -0.003934434 -0.005930013 0.001939575 0.003466396 -0.003806633 -0.002535553 -0.003813459 -0.002558489 0.003048538 -0.005756892 0.004335093 -0.004134947 0.007423360 0.000943793 0.009713215 0.045185434 0.009755548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1168.20856563829 -1168.20861754700 -0.000051908717 -1168.20861713698 0.000000410020 -1168.20861779051 -0.000000653523 -1168.20861792707 -0.000000136562 -1168.20861795174 -0.000000024670 -1168.20861795269 -0.000000000956 -1168.20861795281 -0.000000000112 -1168.20861795273 0.000000000075 -1168.20861795 9 1.162479877961e+03 -7.291766759912e+03 2.678002314887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800316 -18.755407 -18.741643 -18.728878 -14.047872 -14.013990 -13.970679 -10.028642 -10.006010 -9.994782 -9.951908 -9.949834 -9.942443 -9.921443 -9.916128 -9.914172 -9.911526 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3.026839 2.877479 2.913955 2.830836 2.694313 2.910614 2.823149 2.765191 2.716391 2.606929 2.796760 2.801987 2.652829 2.715445 2.677167 2.748612 2.691786 2.803452 2.756375 2.784281 2.763919 2.795899 2.686079 2.739901 2.765807 2.828025 2.713877 2.855264 2.871844 3.001247 2.861567 2.888268 3.788408 2.931797 3.165924 3.452313 3.533340 3.400313 4.830603 5.108962 5.230602 5.194771 57.408830 57.409112 57.405177 57.413806 57.407943 57.409921 57.404721 57.411161 57.402067 57.398135 57.393631 57.385876 57.390295 57.377250 57.385527 57.387206 57.385169 57.377775 80.073677 80.073955 80.072610 105.853476 105.843363 105.843359 105.843527 1.162479877961D+03 PT50269S 2017-09-14T14:59:13.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|55 H 1S|2S|56 H 1S|2S 1.13244 0.85925 0.96811 0.84852 1.27999 1.06985 1.05963 0.41968 0.22581 0.37414 1.13246 0.85920 0.97208 0.85120 1.24486 1.07625 1.08125 0.38789 0.36710 0.23784 1.13229 0.85942 0.95184 0.86747 1.20253 1.08752 1.18784 0.42951 0.28111 0.40800 1.13249 0.85918 0.97645 0.83895 1.08484 1.20752 1.10271 0.34563 0.36930 0.28626 1.15917 0.83106 0.81839 0.69011 0.97105 0.98654 1.13438 0.07663 0.11336 0.34176 1.15938 0.83096 0.83935 0.75719 0.95968 0.98231 1.10515 0.15644 0.14672 0.31147 1.15915 0.83110 0.82427 0.70707 0.98695 1.12726 1.01049 0.12164 0.40438 0.21390 1.17428 0.81409 0.72383 0.53473 0.87793 0.87141 0.88765 0.02238 0.01549 0.06208 1.17424 0.81398 0.72413 0.56517 0.88609 0.88005 0.89353 0.04638 0.02984 0.10676 1.17424 0.81409 0.72321 0.64331 0.88794 0.91716 0.88263 0.11774 0.18494 0.15227 1.17424 0.81412 0.72373 0.64443 0.88022 0.91732 0.88575 0.11442 0.15436 0.15911 1.17425 0.81418 0.72628 0.60129 0.88008 0.88808 0.91304 0.08426 0.16526 0.18168 1.17425 0.81416 0.72483 0.61781 0.88790 0.90051 0.89246 0.10659 0.16738 0.16399 1.17423 0.81418 0.72218 0.62574 0.89817 0.89375 0.89575 0.15528 0.16217 0.14678 1.17421 0.81418 0.72290 0.62207 0.88255 0.89354 0.91785 0.08517 0.14409 0.17666 1.17429 0.81421 0.73110 0.62181 0.89681 0.87975 0.87498 0.16356 0.14813 0.15588 1.17429 0.81421 0.73149 0.61821 0.87077 0.86192 0.91915 0.13824 0.13439 0.19818 1.17451 0.81402 0.79032 0.25044 0.85871 0.87865 0.75994 0.05054 0.06075 0.17549 1.17426 0.81422 0.73429 0.60632 0.91268 0.81175 0.93809 0.12617 0.05341 0.19945 1.17420 0.81411 0.73050 0.67957 0.87718 0.90628 0.90684 0.15997 0.16988 0.15647 1.17449 0.81408 0.79386 0.18999 0.85305 0.78269 0.87621 0.04449 0.13068 0.04970 1.17428 0.81419 0.73467 0.52668 0.86598 0.88121 0.87343 0.05609 0.07087 0.06614 1.17421 0.81414 0.73152 0.62349 0.89796 0.92710 0.88406 0.14319 0.16537 0.10157 1.17420 0.81429 0.72469 0.70137 0.90857 0.91248 0.91038 0.19118 0.18446 0.21729 1.17459 0.81390 0.81137 0.19760 0.79184 0.79879 0.87018 0.15181 0.06892 0.13650 0.52187 0.26879 0.51753 0.24952 0.51558 0.20638 0.52039 0.28815 0.52199 0.27463 0.51617 0.24719 0.51643 0.27426 0.52068 0.28465 0.51799 0.27825 0.51666 0.27141 0.51743 0.25971 0.51964 0.25453 0.51796 0.27001 0.51749 0.26504 0.52234 0.26287 0.52222 0.29870 0.52224 0.26079 0.52235 0.29708 0.51919 0.25224 0.52163 0.26952 0.51657 0.22698 0.50657 0.19778 0.51881 0.26362 0.50022 0.20662 0.51274 0.19656 0.51203 0.25962 0.51036 0.25662 0.51210 0.24476 0.51275 0.25285 0.51499 0.28051 0.47763 0.14298 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 55 56 O O O O N N N 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 H H -0.237406 -0.210111 -0.407530 -0.203327 -0.122443 -0.248649 -0.386206 0.016127 -0.120157 -0.497525 -0.467709 -0.428400 -0.449895 -0.488217 -0.433222 -0.460497 -0.460843 0.186627 -0.370626 -0.575006 0.290753 -0.063533 -0.462611 -0.738912 0.184503 0.209340 0.232941 0.278032 0.191461 0.203381 0.236642 0.209310 0.194671 0.203768 0.211926 0.222860 0.225826 0.212034 0.217464 0.214797 0.179076 0.216977 0.180567 0.228571 0.208844 0.256442 0.295653 0.217575 0.293161 0.290704 0.228351 0.233012 0.243137 0.234402 0.204505 0.379386 0.00000 -14.01399 -13.97068 -10.02864 -10.00601 -9.99478 -9.95191 -9.94983 -9.94244 -9.92144 -9.91613 -9.91417 -9.91153 -9.91128 -9.90998 -9.89823 -9.89381 -9.89134 -9.88174 -9.87992 -9.87987 -1.00502 -0.95593 -0.93869 -0.92511 -0.86540 -0.84147 -0.81696 -0.75796 -0.72840 -0.72293 -0.70134 -0.67007 -0.66964 -0.65763 -0.65300 -0.60446 -0.57832 -0.56154 -0.56076 -0.54862 -0.54288 -0.52281 -0.51639 -0.49179 -0.48410 -0.46278 -0.45325 -0.44931 -0.44725 -0.44495 -0.42611 -0.41858 -0.41234 -0.40273 -0.40047 -0.39335 -0.39259 -0.38818 -0.38068 -0.37552 -0.37126 -0.36653 -0.36283 -0.35580 -0.35409 -0.35159 -0.34456 -0.34038 -0.33689 -0.33363 -0.33038 -0.32857 -0.31946 -0.31655 -0.31240 -0.30845 -0.30374 -0.29990 -0.29573 -0.29033 -0.28832 -0.26781 -0.26389 -0.25732 -0.25232 -0.22896 -0.22291 -0.21297 -0.20979 -0.19343 -0.15995 -0.04383 -0.04022 -0.02523 0.04768 0.06709 0.06829 0.07381 0.08005 0.08605 0.09670 0.09729 0.10129 0.10598 0.10614 0.10869 0.11317 0.11667 0.11722 0.12267 0.12510 0.12907 0.12948 0.13603 0.13761 0.14140 0.14539 0.14638 0.15264 0.15537 0.16135 0.16392 0.16644 0.16833 0.17027 0.17282 0.17644 0.17867 0.18394 0.18797 0.19024 0.19529 0.20071 0.20348 0.20936 0.21043 0.21281 0.21363 0.21947 0.22491 0.22779 0.23004 0.23419 0.24070 0.24581 0.25230 0.25672 0.26008 0.26609 0.26715 0.27763 0.28671 0.29370 0.29673 0.30388 0.30969 0.31591 0.32206 0.32315 0.32974 0.33490 0.34054 0.34508 0.34642 0.35468 0.35839 0.36407 0.36938 0.37080 0.37208 0.37802 0.38264 0.38646 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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 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|55 H 1S|2S|56 H 1S|2S 1.13247 0.85926 0.96134 0.88253 1.29522 1.03022 1.06521 0.45754 0.25768 0.39132 1.13251 0.85919 0.97129 0.86153 1.03787 1.24027 1.09935 0.26968 0.42799 0.37855 1.13239 0.85935 0.95546 0.89119 1.16927 1.17899 1.09195 0.39315 0.41938 0.32646 1.13255 0.85915 0.97859 0.84846 1.09356 1.09359 1.18665 0.25594 0.38929 0.38737 1.15924 0.83099 0.82337 0.70603 0.96319 0.99819 1.10255 0.09206 0.13173 0.33076 1.15936 0.83105 0.83324 0.75395 0.99977 1.09033 0.95315 0.21849 0.30689 0.13035 1.15918 0.83109 0.82648 0.71991 1.04629 0.98242 1.08290 0.26601 0.12307 0.32344 1.17434 0.81412 0.72270 0.55551 0.87282 0.87433 0.86083 0.05535 0.06221 0.00402 1.17430 0.81400 0.72267 0.59065 0.86246 0.88543 0.88322 0.05372 0.03895 0.08411 1.17430 0.81413 0.72228 0.65114 0.90110 0.87665 0.88060 0.16204 0.11860 0.16079 1.17429 0.81415 0.72207 0.66335 0.88944 0.88230 0.88491 0.14353 0.10632 0.15590 1.17429 0.81420 0.72472 0.62106 0.88823 0.87504 0.89657 0.11608 0.12713 0.17738 1.17430 0.81417 0.72417 0.62459 0.90080 0.87811 0.87922 0.13937 0.11779 0.16173 1.17428 0.81421 0.72089 0.64556 0.90978 0.86782 0.88475 0.20110 0.10745 0.14366 1.17426 0.81422 0.72152 0.63829 0.85768 0.89441 0.91934 0.06390 0.14789 0.19166 1.17435 0.81424 0.72942 0.64044 0.90106 0.88246 0.83869 0.18671 0.15159 0.11746 1.17435 0.81424 0.72991 0.63634 0.86389 0.89430 0.86385 0.15457 0.16812 0.13799 1.17457 0.81402 0.78867 0.28604 0.88179 0.82886 0.75748 0.05092 0.04811 0.15795 1.17433 0.81424 0.73412 0.62586 0.92460 0.79565 0.91150 0.11425 0.08579 0.18442 1.17428 0.81412 0.72975 0.70519 0.81385 0.93993 0.90200 0.08552 0.21979 0.14884 1.17456 0.81411 0.79217 0.23014 0.83299 0.84419 0.80082 0.06635 0.06365 0.13353 1.17437 0.81419 0.73412 0.54827 0.87695 0.84909 0.85667 0.06225 0.05664 0.09252 1.17426 0.81416 0.73033 0.64018 0.86788 0.88777 0.93105 0.07533 0.13208 0.16997 1.17424 0.81431 0.72424 0.70481 0.89145 0.91025 0.91051 0.18126 0.20373 0.19784 1.17471 0.81388 0.81202 0.24076 0.89301 0.74890 0.77034 0.11285 0.15968 0.08313 0.51518 0.28828 0.51014 0.26154 0.51107 0.23568 0.51346 0.30035 0.51595 0.28062 0.51229 0.27729 0.51161 0.28403 0.51609 0.28817 0.51370 0.29199 0.51197 0.28127 0.51236 0.27375 0.51438 0.25957 0.51315 0.27415 0.51216 0.26717 0.51702 0.27250 0.51168 0.31781 0.51701 0.27156 0.51194 0.31441 0.51239 0.24725 0.51527 0.25964 0.50856 0.22989 0.50595 0.22041 0.51052 0.25716 0.47167 0.17007 0.51091 0.22034 0.50769 0.26450 0.50759 0.27268 0.50912 0.25885 0.50974 0.26688 0.50938 0.27420 0.47324 0.14736 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 55 56 O O O O N N N 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 H H -0.332784 -0.278253 -0.417577 -0.225160 -0.138124 -0.276586 -0.360779 0.003775 -0.109500 -0.461626 -0.436275 -0.414706 -0.414240 -0.469504 -0.423160 -0.436412 -0.437565 0.211574 -0.364747 -0.533256 0.247487 -0.065069 -0.423003 -0.712644 0.190709 0.196541 0.228315 0.253246 0.186194 0.203434 0.210417 0.204354 0.195743 0.194306 0.206764 0.213883 0.226054 0.212693 0.220668 0.210473 0.170506 0.211422 0.173652 0.240355 0.225089 0.261557 0.273638 0.232322 0.358261 0.268747 0.227814 0.219735 0.232035 0.223379 0.216424 0.379406 0.00000 1.72770150e+00 5.51196363e-01 1.18968157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3914 1.4010 0.3024 4.6194 -193.0157 -129.9988 -148.7137 -1.5612 14.5700 -4.3437 -35.7730 27.2439 8.5290 -1.5612 14.5700 -4.3437 291.6803 -16.6796 72.5239 48.9116 -39.1250 -38.8491 6.8582 -9.3526 22.4924 9.9861 -15362.2617 -3795.8213 -967.3455 174.9424 665.2182 481.9153 26.1148 -130.9973 20.6227 -2707.1457 -2206.3272 -823.0416 -74.9382 -39.0856 164.6409 0 -1168.208618 5.056E-9 2.049E-5 -26.5963145,20.2551957,6.3411188,-1.1607004,10.8324595,-3.2294052 C01 [X(C18H31N3O4)] 1.7277015 0.5511964 0.1189682 @ 0.000021089 -0.000021272 -0.000026230 -0.000011477 -0.000002706 0.000010685 -0.000000296 -0.000002803 0.000008105 -0.000066603 0.000002762 0.000034445 -0.000005253 0.000071991 -0.000008281 -0.000030221 -0.000023977 0.000008250 0.000061645 0.000017726 -0.000014105 0.000030344 -0.000001751 -0.000004709 0.000010729 0.000016847 -0.000008039 -0.000008742 -0.000014499 0.000014329 0.000007568 0.000008637 -0.000001577 -0.000016258 -0.000002617 -0.000010998 0.000003432 -0.000003800 0.000003285 0.000008944 0.000019234 0.000000869 -0.000001695 -0.000003369 0.000013783 0.000021897 0.000004014 0.000001458 0.000014006 0.000002989 -0.000018051 -0.000002323 -0.000065905 0.000083901 -0.000005414 0.000038444 -0.000006616 0.000010200 0.000022637 -0.000085210 -0.000005595 -0.000034741 -0.000009124 -0.000012349 0.000024039 0.000022688 -0.000004303 -0.000074927 -0.000020758 0.000013210 -0.000001816 0.000005200 0.000061898 0.000016480 -0.000057045 -0.000008138 -0.000007805 0.000004669 -0.000003422 -0.000002737 0.000000638 -0.000008348 0.000006451 -0.000009646 -0.000004505 0.000009928 0.000006903 0.000004151 -0.000006285 0.000018757 0.000005487 -0.000009929 -0.000005258 0.000003361 0.000001201 0.000008806 -0.000003500 0.000000290 0.000004263 -0.000003595 0.000003460 0.000002274 0.000000266 0.000004190 -0.000003168 -0.000005505 -0.000008862 0.000001606 0.000006415 -0.000006446 0.000012082 -0.000001131 -0.000001987 0.000003833 -0.000002044 0.000004788 0.000002990 -0.000000930 -0.000013493 0.000003663 -0.000011712 -0.000003624 0.000005618 0.000001152 -0.000002036 -0.000001190 -0.000005814 -0.000000369 -0.000004861 -0.000007255 -0.000011035 0.000015907 -0.000002994 -0.000007266 0.000007887 0.000015625 0.000015697 -0.000001681 -0.000011129 0.000021347 0.000033376 -0.000004602 0.000023373 0.000013158 -0.000046346 -0.000009518 0.000018348 0.000017297 0.000003379 -0.000018044 -0.000001207 0.000010991 0.000001157 -0.000006567 -0.000006441 -0.000010828 0.000006856 -0.000009485 -0.000002788 -0.000008787 -0.000002535 -0.000005169 -0.000002732 -0.000006334 -0.000014241 -0.000004785 0.000019477 -0.000025316 322.2102999999998 AuxInfo=1/0/N:24,15,14,10,11,12,13,16,17,19,23,20,22,8,9,21,25,18,6,7,5,2,3,4,1/E:(6,7)(8,9)/CRV:16.3,17.3,18.3,22.1,24.1,25.1/rA:56O1O1OO1NNNCCCCCCCCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9s10;s8;s8;s9;s14;s6s12;s6s13;s1s5s9;s5s15;s5;s2s7s20;s7;s22;s22;s3s4s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s6;s20;s20;s7;s22;s23;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000177831 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H31N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2102999999998 0 1 AuxInfo=1/0/N:24,15,14,10,11,12,13,16,17,19,23,20,22,8,9,21,25,18,6,7,5,2,3,4,1/E:(6,7)(8,9)/CRV:16.3,17.3,18.3,22.1,24.1,25.1/rA:56O1O1OO1NNNCCCCCCCCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9s10;s8;s8;s9;s14;s6s12;s6s13;s1s5s9;s5s15;s5;s2s7s20;s7;s22;s22;s3s4s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s6;s20;s20;s7;s22;s23;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29119.inp" -scrdir="/scratch/" chk=000177831-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177831 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 16 16 16 16 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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 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| 0.000350 0.000083 0.056040 0.023114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.587710e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2283.0759844222 312 724 312 96 96 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 56 56 56 1.00e+00 60 F C18H31N3O4 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 0 0 322.2102999999998 AuxInfo=1/0/N:24,15,14,10,11,12,13,16,17,19,23,20,22,8,9,21,25,18,6,7,5,2,3,4,1/E:(6,7)(8,9)/CRV:16.3,17.3,18.3,22.1,24.1,25.1/rA:56O1O1OO1NNNCCCCCCCCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9s10;s8;s8;s9;s14;s6s12;s6s13;s1s5s9;s5s15;s5;s2s7s20;s7;s22;s22;s3s4s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s6;s20;s20;s7;s22;s23;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2982272 0.0918025 0.0761589 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= 22578 NPrTT= 113193 LenC2= 18260 LenP2D= 54801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.35D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 292 292 294 294 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1167.58442733425 -1167.38281720941 0.201610124844 -1167.94435686326 -0.561539653852 -1167.83617317510 0.108183688164 -1168.14160728908 -0.305434113977 -1168.20586310872 -0.064255819646 -1168.20776794476 -0.001904836043 -1168.20859834633 -0.000830401566 -1168.20864738192 -0.000049035594 -1168.20865336956 -0.000005987635 -1168.20850079785 0.000152571713 -1168.20850494330 -0.000004145453 -1168.20850226348 0.000002679813 -1168.20850695800 -0.000004694513 -1168.20850709952 -0.000000141520 -1168.20850710205 -0.000000002534 -1168.20850710219 -0.000000000134 -1168.20850710220 -0.000000000015 -1168.20850710223 -0.000000000034 -1168.20850710 19 1.162480229333e+03 -7.291767273821e+03 2.678002552964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314962 IEndB= 314962 NGot= 402653184 MDV= 402452519 LenX= 402452519 LenY= 402354734 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652308 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= 670000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 2.76D+02 5.23D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.42D+02 2.58D+00. 168 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.72D-01 6.84D-02. 168 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 8.99D-05 5.78D-04. 84 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 8.34D-09 8.87D-06. 5 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 7.74D-13 6.91D-08. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 5.14D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 763 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.702 -14.517 223.633 2.362 -0.034 184.407 400.294 -33.867 366.011 -26.492 5.348 328.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10503.500S 2017-09-14T15:43:14.000+02:00 -18.80034 -18.75541 -18.74163 -18.72887 -14.04786 -14.01400 -13.97067 -10.02865 -10.00600 -9.99477 -9.95191 -9.94983 -9.94243 -9.92144 -9.91612 -9.91418 -9.91153 -9.91128 -9.90998 -9.89824 -9.89382 -9.89132 -9.88173 -9.87992 -9.87986 -1.00502 -0.95593 -0.93868 -0.92511 -0.86540 -0.84147 -0.81696 -0.75796 -0.72840 -0.72292 -0.70133 -0.67007 -0.66964 -0.65763 -0.65300 -0.60445 -0.57833 -0.56154 -0.56076 -0.54862 -0.54289 -0.52281 -0.51639 -0.49178 -0.48410 -0.46277 -0.45325 -0.44931 -0.44725 -0.44495 -0.42611 -0.41858 -0.41235 -0.40274 -0.40047 -0.39336 -0.39259 -0.38818 -0.38068 -0.37551 -0.37126 -0.36654 -0.36283 -0.35580 -0.35409 -0.35159 -0.34456 -0.34038 -0.33689 -0.33363 -0.33037 -0.32856 -0.31946 -0.31655 -0.31240 -0.30845 -0.30374 -0.29990 -0.29573 -0.29034 -0.28832 -0.26781 -0.26390 -0.25732 -0.25232 -0.22895 -0.22291 -0.21297 -0.20979 -0.19342 -0.15995 -0.04383 -0.04021 -0.02522 0.04766 0.06710 0.06830 0.07381 0.08006 0.08605 0.09670 0.09729 0.10129 0.10598 0.10614 0.10870 0.11317 0.11667 0.11723 0.12267 0.12509 0.12907 0.12948 0.13603 0.13762 0.14140 0.14539 0.14638 0.15263 0.15538 0.16135 0.16392 0.16644 0.16834 0.17028 0.17281 0.17645 0.17868 0.18394 0.18799 0.19024 0.19529 0.20070 0.20348 0.20937 0.21041 0.21281 0.21363 0.21946 0.22490 0.22779 0.23005 0.23419 0.24071 0.24584 0.25231 0.25672 0.26008 0.26609 0.26716 0.27763 0.28671 0.29369 0.29673 0.30389 0.30970 0.31591 0.32206 0.32318 0.32971 0.33490 0.34054 0.34508 0.34642 0.35463 0.35840 0.36405 0.36939 0.37079 0.37207 0.37803 0.38265 0.38646 0.39576 0.40224 0.40557 0.40696 0.41769 0.42583 0.43032 0.44037 0.45562 0.45687 0.46377 0.46898 0.47216 0.47875 0.48066 0.48524 0.49899 0.49918 0.50620 0.50982 0.51753 0.52602 0.54039 0.54937 0.55525 0.56670 0.56947 0.57894 0.58740 0.60174 0.60683 0.61599 0.65319 0.65541 0.68737 0.70004 0.71820 0.72670 0.73520 0.74355 0.78469 0.80314 0.80704 0.80996 0.82252 0.82626 0.83122 0.83769 0.84226 0.85297 0.85731 0.86354 0.88091 0.88789 0.89437 0.90912 0.91337 0.93105 0.94002 0.94456 0.95024 0.95556 0.97263 0.98162 0.99931 1.00463 1.00861 1.02109 1.02585 1.03961 1.04552 1.05654 1.06410 1.07070 1.07441 1.09176 1.09750 1.10861 1.12147 1.13132 1.13462 1.14191 1.14442 1.14882 1.15584 1.16608 1.18362 1.18853 1.20199 1.21246 1.23141 1.24240 1.27205 1.27935 1.32172 1.33973 1.36751 1.38573 1.40229 1.43904 1.46425 1.47576 1.48993 1.54133 1.58376 1.65166 1.69222 1.72258 1.74484 22.39427 22.40929 22.45052 22.49334 22.52086 22.54914 22.57691 22.59353 22.60007 22.61481 22.62726 22.63406 22.64008 22.65601 22.68622 22.68986 22.70332 22.71404 31.50030 31.50441 31.52787 41.47022 41.53619 41.57401 41.57994 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 55 56 O O O O N N N 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 H H -0.332872 -0.278285 -0.417569 -0.225177 -0.138216 -0.276541 -0.360816 0.004493 -0.109386 -0.461775 -0.436459 -0.414904 -0.414344 -0.469616 -0.422932 -0.436299 -0.437578 0.211790 -0.364765 -0.533129 0.247667 -0.065181 -0.423409 -0.712552 0.190882 0.196337 0.228245 0.253248 0.186208 0.203481 0.210418 0.204319 0.195722 0.194275 0.206754 0.213896 0.226056 0.212642 0.220624 0.210465 0.170440 0.211436 0.173646 0.240324 0.225080 0.261529 0.273562 0.232284 0.358229 0.268819 0.227912 0.219801 0.232014 0.223392 0.216408 0.379410 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 O O N N N C C C C C C C C C C C C C C C C C C -0.332872 -0.278285 -0.038159 -0.225177 -0.138216 -0.015012 -0.002587 0.200831 0.118859 -0.022319 -0.022560 -0.014863 -0.013316 -0.029665 0.010334 -0.055394 -0.052496 0.211790 0.100639 -0.027283 0.247667 0.203638 0.024304 -0.040739 0.190882 0.00000 1.65046545e+00 7.56197323e-01 7.92563003e-02 2.60702147e+02 -1.45173406e+01 2.23632882e+02 2.36191959e+00 -3.36669506e-02 1.84407448e+02 -32.7483 -9.4032 -4.8962 -0.0009 -0.0006 -0.0001 5.2133 8.1870 12.6534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.5411 8.0938 11.4662 32.1102 34.2204 50.3555 57.5791 64.6749 71.0462 92.1528 94.9861 101.1020 122.5072 152.7298 168.5011 175.3570 196.7782 226.0606 231.4379 233.6189 234.7138 276.8244 297.6842 315.9871 321.3152 342.4778 378.6127 390.6274 401.6619 409.0934 424.5196 441.5488 447.4311 456.7989 470.2166 481.3354 518.5626 537.2743 546.9665 573.2339 594.7110 608.6339 659.2637 682.2574 697.6318 705.2070 743.2689 763.6196 787.9946 800.5806 810.2786 840.0403 860.8623 868.9242 875.9525 886.8721 888.4356 901.8334 908.3524 915.7166 926.0798 960.0926 969.0313 982.0668 983.1365 995.0848 1028.2101 1038.0900 1048.3841 1062.5181 1074.0065 1093.3317 1099.4649 1108.2966 1109.7306 1113.0425 1124.7129 1131.5653 1141.5590 1143.6768 1162.5968 1167.5822 1171.5441 1174.6349 1191.9493 1207.8256 1211.9551 1244.8150 1250.8825 1255.6577 1263.4941 1268.0556 1272.9272 1276.3183 1281.9119 1286.9648 1302.0119 1309.5369 1311.3232 1316.8885 1321.1786 1330.0597 1330.9272 1333.9744 1335.8671 1343.1583 1347.9399 1354.4692 1356.1806 1360.1043 1384.8184 1391.1315 1422.6260 1440.3369 1442.2649 1442.6460 1447.4549 1453.1887 1453.6044 1464.4446 1468.7669 1471.3159 1472.6634 1472.9236 1475.3204 1476.4777 1490.1712 1514.4952 1543.5855 1626.8302 1667.4229 2827.6287 2836.0631 2926.4289 2940.5387 2952.9343 2966.2980 2970.7850 2972.9554 2976.2532 2980.2721 2983.0281 2990.7991 3021.3995 3022.0689 3025.6543 3027.7661 3029.3697 3029.6891 3029.9060 3035.6812 3040.9961 3044.1877 3049.4379 3059.5275 3079.4710 3094.2226 3102.7332 3106.7405 3329.5948 3449.8961 3514.2275 3.1100 4.9468 5.1866 4.7225 4.7014 6.4158 4.8257 4.0023 8.3109 3.2590 3.3036 4.0333 4.3911 3.6469 3.3059 2.5553 4.1535 4.1705 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