Gaussian 09 GINC-KIMIK2033 CBGUSER 000213419 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.2188999999998 0 1 AuxInfo=1/0/N:22,24,23,16,18,7,8,21,20,14,15,5,6,9,11,19,10,17,12,13,4,1,2,3/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3/rA:49OOONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s2s10;s2;s3s12;s12;s13;s14;s3;s15s16;s17;s17;s19;s19;s20;s21s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s14;s15;s16;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13110.inp" -scrdir="/scratch/" chk=000213419.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 22 23 23 24 10 38 11 12 13 17 5 6 9 7 25 26 8 27 28 8 29 30 31 32 10 33 34 11 35 36 37 13 14 15 16 39 18 40 18 41 19 20 42 21 22 23 43 24 44 45 46 47 24 48 49 1.4294 0.99 1.4617 1.3687 1.3973 1.4006 1.5022 1.5015 1.4941 1.5452 1.1107 1.1046 1.5448 1.1058 1.1108 1.5399 1.1024 1.1016 1.1014 1.1025 1.5439 1.1103 1.1154 1.5409 1.1145 1.1036 1.1012 1.4232 1.396 1.3911 1.4029 1.0858 1.4031 1.0897 1.3944 1.0901 1.4134 1.3975 1.0881 1.3997 1.4899 1.3981 1.0875 1.4004 1.0897 1.098 1.1002 1.1032 1.3971 1.0887 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 13 5 5 6 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 4 4 4 10 10 33 1 1 1 9 9 11 2 2 2 10 10 36 2 2 13 3 3 12 12 12 16 13 13 18 14 14 18 3 3 19 15 15 16 17 17 21 17 17 23 19 19 24 19 19 19 45 45 46 20 20 24 21 21 23 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 38 12 17 6 9 9 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 33 34 33 34 34 9 11 35 11 35 35 10 36 37 36 37 37 13 14 14 12 15 15 16 39 39 18 40 40 18 41 41 19 20 20 16 42 42 21 22 22 23 43 43 24 44 44 45 46 47 46 47 47 24 48 48 23 49 49 110.2626 118.6797 116.9353 105.0938 112.3106 112.1796 108.2326 106.5103 112.1173 110.6757 112.1276 107.0431 108.2032 111.9986 106.4619 112.2546 110.7482 107.0336 105.8941 111.0562 111.0809 110.9683 111.4998 106.4258 105.8311 111.1598 110.9861 111.5212 110.9241 106.5008 107.5696 114.2611 110.625 109.2833 109.3054 105.7305 109.0367 109.746 103.2059 112.0327 112.0973 110.3419 101.9804 109.5594 108.5181 111.9983 112.4164 111.8426 113.5652 126.6974 119.7353 121.6039 117.2819 120.8 119.0051 121.1461 119.8479 119.0082 119.6711 121.317 121.1049 119.0303 119.8648 114.8271 122.4804 122.5871 120.3437 119.4153 120.241 117.3404 121.0888 121.5684 118.5206 120.4472 121.0315 120.9143 119.4067 119.6788 112.2387 110.9931 111.6404 107.4513 107.7439 106.4937 120.2284 119.6234 120.1464 120.4049 119.6005 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 12 12 12 11 11 17 17 13 13 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 1 1 1 9 9 9 35 35 35 2 2 14 14 2 2 13 13 3 3 12 12 12 12 39 39 13 13 40 40 14 14 41 41 3 3 20 20 3 3 19 19 17 17 22 22 17 17 17 21 21 21 17 17 43 43 19 19 44 44 20 20 48 48 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 10 10 10 11 11 11 12 12 13 13 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 11 35 10 36 37 13 14 12 15 19 20 7 25 26 7 25 26 8 27 28 8 27 28 10 33 34 10 33 34 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 1 11 35 1 11 35 1 11 35 2 36 37 2 36 37 2 36 37 3 15 3 15 16 39 16 39 18 40 18 40 18 41 18 41 16 42 16 42 15 42 15 42 21 22 21 22 23 43 23 43 24 44 24 44 45 46 47 45 46 47 24 48 24 48 23 49 23 49 21 49 21 49 69.1536 -53.9044 -171.5242 179.3159 60.5155 -61.8558 178.7993 -1.7341 60.0768 -126.3136 -145.8657 37.7777 25.2452 -93.7916 149.4365 -96.9844 143.9789 27.207 -25.6678 -149.9197 93.4125 96.6466 -27.6053 -144.2731 -91.473 30.0379 149.206 150.4113 -88.0777 31.0904 -15.2262 105.326 -136.4353 101.1411 -138.3068 -20.0681 -139.4114 -18.8592 99.3795 16.3083 137.5488 -104.113 140.4069 -98.3526 19.9857 -100.0237 21.2168 139.5551 -0.639 -121.6457 119.8227 -121.2482 117.7451 -0.7866 120.2993 -0.7074 -119.2391 164.1762 -74.1428 50.5407 39.6072 161.2882 -74.0283 -75.6637 46.0173 170.7008 54.9709 172.0254 -61.0531 -66.3023 50.7521 177.6736 168.0467 -74.8988 52.0227 -7.1047 179.5084 173.3879 0.0009 -179.7959 0.543 -0.359 179.9799 -173.2041 6.112 0.4599 179.7759 0.258 -179.6879 179.9235 -0.0223 -0.5632 179.5036 -179.8676 0.1992 0.2077 -179.8597 -179.8469 0.0857 -175.5707 3.8773 0.7815 -179.7704 175.3848 -4.3234 -0.6903 179.6014 -0.4847 179.6981 -179.9299 0.2529 136.1057 -103.6341 15.0118 -44.4698 75.7905 -165.5637 0.2919 -179.2195 179.9983 0.4869 0.1223 179.8904 179.9391 -0.2929 -0.0182 -179.7854 179.4906 -0.2765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 16874 LenP2D= 52677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.00D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00087 0.00275 0.00342 0.00470 0.00518 0.00617 0.01121 0.01382 0.01566 0.01782 0.01856 0.01973 0.02017 0.02023 0.02054 0.02087 0.02095 0.02102 0.02106 0.02108 0.02118 0.02120 0.02122 0.02129 0.02133 0.02151 0.02209 0.02227 0.02353 0.03898 0.04009 0.04299 0.04441 0.04700 0.04919 0.05006 0.05204 0.05438 0.05560 0.05776 0.05838 0.06034 0.06382 0.06841 0.06954 0.07074 0.07257 0.07419 0.07518 0.08384 0.08512 0.08995 0.09262 0.09553 0.10781 0.11559 0.12734 0.12914 0.14188 0.15608 0.15811 0.15967 0.15995 0.15999 0.16000 0.16000 0.16005 0.16011 0.16042 0.16153 0.16243 0.17075 0.18205 0.20206 0.20812 0.21905 0.21999 0.22384 0.22505 0.23150 0.23322 0.24203 0.24420 0.24667 0.24854 0.25125 0.25613 0.26355 0.26409 0.27110 0.28088 0.28398 0.28583 0.30775 0.31014 0.31809 0.32118 0.32191 0.32513 0.32596 0.32742 0.32820 0.33180 0.33272 0.33323 0.33423 0.33441 0.33510 0.33555 0.33580 0.33667 0.33769 0.34070 0.34783 0.34821 0.34855 0.34926 0.35017 0.35058 0.35098 0.35297 0.35647 0.36996 0.40231 0.41529 0.41710 0.41779 0.42103 0.44253 0.44663 0.45585 0.45653 0.45779 0.45880 0.45922 0.46207 0.48101 0.49439 0.50956 0.51872 RFO step: Lambda=-1.84638359D-08. 1 2 3 0.00252212 0.00000460 0.00000000 0.00000381 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.77800 1.87775 2.79892 2.63483 2.67917 2.68728 2.82699 2.82035 2.81476 2.97832 2.09072 2.08615 2.95022 2.08311 2.09421 2.95432 2.08600 2.08736 2.08676 2.08852 2.92683 2.10286 2.08922 2.89760 2.08836 2.09056 2.09185 2.69503 2.67335 2.65530 2.67344 2.06688 2.67475 2.06819 2.66778 2.06980 2.68637 2.66681 2.06827 2.67442 2.86206 2.67047 2.06900 2.67489 2.07238 2.08469 2.08944 2.08957 2.67016 2.07108 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2.08676 2.08855 2.92683 2.10285 2.08921 2.89755 2.08834 2.09056 2.09185 2.69507 2.67335 2.65527 2.67345 2.06688 2.67477 2.06819 2.66777 2.06980 2.68638 2.66682 2.06827 2.67442 2.86207 2.67048 2.06900 2.67490 2.07238 2.08467 2.08947 2.08957 2.67015 2.07108 2.06971 1.86423 2.07697 2.08431 1.80260 1.97748 1.99512 1.86741 1.90086 1.92600 1.91998 1.96754 1.88148 1.84449 1.93307 1.89211 1.98670 1.91678 1.88876 1.82485 1.94708 1.92962 1.94215 1.94755 1.87384 1.80832 1.96260 1.91492 1.96517 1.93069 1.88201 1.93265 1.97959 1.90198 1.87378 1.89658 1.87691 1.93487 1.93014 1.83169 1.95773 1.91308 1.89156 1.82934 1.92802 1.90669 1.91657 1.93635 1.94368 2.02100 2.18146 2.08071 2.09839 2.07632 2.10423 2.09300 2.09860 2.09155 2.09567 2.06520 2.12230 2.10538 2.08141 2.09638 2.01094 2.14028 2.13118 2.08718 2.09325 2.10276 2.04647 2.10182 2.13489 2.08109 2.09639 2.10569 2.12442 2.06837 2.09040 1.93846 1.94102 1.94057 1.89322 1.89578 1.85186 2.09614 2.08625 2.10073 2.08706 2.09596 2.10016 1.31241 -0.87040 -2.90672 -3.09240 1.12740 -1.01641 3.10674 -0.02800 1.21453 -2.02536 -2.84124 0.34216 0.58882 -1.48590 2.73521 -1.57907 2.62939 0.56732 -0.71283 -2.87219 1.34124 1.44347 -0.71589 -2.78564 -1.56646 0.54145 2.63150 2.65772 -1.51756 0.57250 -0.24194 1.85907 -2.34021 1.82035 -2.36183 -0.27792 -2.36233 -0.26132 1.82259 0.55487 2.68164 -1.50712 2.68003 -1.47639 0.61804 -1.48257 0.64420 2.73863 -0.18381 -2.30886 1.86721 -2.28810 1.87003 -0.23708 1.90243 -0.22262 -2.32973 2.97203 -1.14399 0.95805 0.80245 2.96961 -1.21153 -1.22269 0.94447 3.04652 0.98327 3.05440 -1.07261 -1.18652 0.88461 3.04078 2.98219 -1.22986 0.92630 -0.07122 -3.11292 3.06395 0.02224 3.11887 -0.01424 -0.01566 3.13442 -3.05582 0.08157 -0.01287 3.12452 -0.00011 -3.13638 3.13303 -0.00323 -0.00312 3.14020 -3.14037 0.00295 0.00964 -3.13369 -3.13732 0.00253 -3.10472 0.03917 -0.00470 3.13919 3.10147 -0.03508 0.00453 -3.13202 0.00179 -3.13878 3.14104 0.00047 3.07009 -1.10277 0.95681 -0.06909 2.04124 -2.18237 -0.00135 -3.13167 3.13517 0.00486 0.00119 3.13869 -3.14143 -0.00393 -0.00144 -3.13892 3.12878 -0.00870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.013539 0.002522 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.310761e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 22 23 23 24 10 38 11 12 13 17 5 6 9 7 25 26 8 27 28 8 29 30 31 32 10 33 34 11 35 36 37 13 14 15 16 39 18 40 18 41 19 20 42 21 22 23 43 24 44 45 46 47 24 48 49 1.4701 0.9937 1.4811 1.3943 1.4178 1.422 1.496 1.4925 1.4895 1.5761 1.1064 1.1039 1.5612 1.1023 1.1082 1.5634 1.1039 1.1046 1.1043 1.1052 1.5488 1.1128 1.1056 1.5333 1.1051 1.1063 1.107 1.4262 1.4147 1.4051 1.4147 1.0937 1.4154 1.0944 1.4117 1.0953 1.4216 1.4112 1.0945 1.4152 1.5145 1.4132 1.0949 1.4155 1.0967 1.1032 1.1057 1.1058 1.413 1.096 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 13 5 5 6 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 4 4 4 10 10 33 1 1 1 9 9 11 2 2 2 10 10 36 2 2 13 3 3 12 12 12 16 13 13 18 14 14 18 3 3 19 15 15 16 17 17 21 17 17 23 19 19 24 19 19 19 45 45 46 20 20 24 21 21 23 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 38 12 17 6 9 9 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 33 34 33 34 34 9 11 35 11 35 35 10 36 37 36 37 37 13 14 14 12 15 15 16 39 39 18 40 40 18 41 41 19 20 20 16 42 42 21 22 22 23 43 43 24 44 44 45 46 47 46 47 47 24 48 48 23 49 49 106.812 118.9962 119.4219 103.2729 113.3068 114.3246 106.9846 108.9005 110.3658 110.0053 112.7399 107.8 105.7128 110.7539 108.4039 113.8192 109.8156 108.2141 104.5561 111.5354 110.5771 111.257 111.6114 107.3647 103.6331 112.4211 109.746 112.5846 110.6185 107.8212 110.7274 113.427 108.9721 107.3631 108.6666 107.539 110.8598 110.594 104.944 112.1717 109.6114 108.3747 104.8253 110.4668 109.2395 109.8068 110.9458 111.3634 115.7987 124.9861 119.2141 120.2355 118.957 120.564 119.9222 120.2411 119.8348 120.0743 118.3254 121.5998 120.6292 119.2538 120.1164 115.2181 122.6265 122.1102 119.5847 119.9337 120.4815 117.2523 120.4274 122.3202 119.2367 120.1133 120.6494 121.7201 118.5094 119.7705 111.0649 111.2122 111.1857 108.4746 108.6178 106.1074 120.0995 119.5336 120.3637 119.5807 120.0875 120.3314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 12 12 12 11 11 17 17 13 13 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 1 1 1 9 9 9 35 35 35 2 2 14 14 2 2 13 13 3 3 12 12 12 12 39 39 13 13 40 40 14 14 41 41 3 3 20 20 3 3 19 19 17 17 22 22 17 17 17 21 21 21 17 17 43 43 19 19 44 44 20 20 48 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 10 10 10 11 11 11 12 12 13 13 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 11 35 10 36 37 13 14 12 15 19 20 7 25 26 7 25 26 8 27 28 8 27 28 10 33 34 10 33 34 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 1 11 35 1 11 35 1 11 35 2 36 37 2 36 37 2 36 37 3 15 3 15 16 39 16 39 18 40 18 40 18 41 18 41 16 42 16 42 15 42 15 42 21 22 21 22 23 43 23 43 24 44 24 44 45 46 47 45 46 47 24 48 24 48 23 49 23 49 21 49 21 75.2329 -49.8394 -166.5079 -177.2574 64.5184 -58.3073 178.0333 -1.5674 69.5697 -116.0663 -162.7909 19.6086 33.8787 -84.9815 156.8698 -90.3459 150.7939 32.6453 -40.7816 -164.5095 76.912 82.7742 -40.9537 -159.5322 -89.7071 31.0708 150.8234 152.318 -86.904 32.8485 -14.145 106.1966 -134.4058 103.9965 -135.6619 -16.2644 -135.6498 -15.3082 104.0894 31.5584 153.3997 -86.6093 153.3329 -84.8258 35.1652 -85.1842 36.6571 156.6481 -10.2266 -131.9586 107.3344 -130.7539 107.5141 -13.1929 109.3408 -12.3913 -133.0982 170.298 -65.5244 54.9108 45.9851 170.1628 -69.402 -70.0489 54.1287 174.564 56.3157 174.9864 -61.4787 -68.0097 50.6611 174.196 170.8408 -70.4885 53.0464 -4.0801 -178.3527 175.5452 1.2725 178.6931 -0.82 -0.8951 179.5918 -175.0815 4.6773 -0.7365 179.0223 -0.0078 -179.7023 179.5073 -0.1872 -0.1789 179.9189 -179.9297 0.1681 0.5528 -179.5456 -179.7554 0.1463 -177.8836 2.2506 -0.2694 179.8647 177.6954 -2.0147 0.2584 -179.4517 0.1025 -179.8365 179.9656 0.0266 175.9372 -63.1492 54.8595 -3.9217 116.992 -124.9994 -0.0739 -179.4284 179.6346 0.2801 0.0709 179.8334 -179.9909 -0.2284 -0.0863 -179.8482 179.2628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:22,24,23,16,18,7,8,21,20,14,15,5,6,9,11,19,10,17,12,13,4,1,2,3/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3/rA:49OOONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s2s10;s2;s3s12;s12;s13;s14;s3;s15s16;s17;s17;s19;s19;s20;s21s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s14;s15;s16;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.657524 0.000000 4.395971 2.707709 0.000000 3.689943 3.765527 5.856852 0.000000 4.332127 5.075838 7.196788 1.502233 0.000000 4.883411 4.456398 6.091250 1.501467 2.384491 0.000000 5.399324 6.092171 7.845873 2.469179 1.545194 2.460747 0.000000 5.688944 5.766393 7.209609 2.467755 2.462112 1.544765 1.539852 0.000000 2.422092 2.884655 4.762312 1.494105 2.488613 2.486067 3.327931 3.321191 0.000000 1.429433 2.333702 4.678531 2.451240 3.256709 3.747561 4.486485 4.723219 1.543889 0.000000 2.430245 1.461712 4.165078 3.094755 4.220836 4.137635 5.486439 5.442652 2.557925 1.540932 0.000000 3.947929 1.368678 2.462239 4.828741 6.222414 5.296511 7.209694 6.711550 4.145248 3.644120 2.435184 0.000000 4.664516 2.335910 1.397348 5.754792 7.178302 6.011143 7.981219 7.327320 4.907482 4.640246 3.695507 1.423247 0.000000 4.903631 2.470934 3.723200 5.402188 6.759372 5.869840 7.855364 7.377414 5.029296 4.389146 2.909185 1.395960 2.438281 0.000000 6.016741 3.632687 2.381087 6.968673 8.426706 7.100736 9.210358 8.453742 6.236775 5.964505 4.876737 2.447076 1.391058 2.827968 0.000000 6.201149 3.711947 4.174278 6.684571 8.078986 6.985532 9.107759 8.502215 6.333877 5.771250 4.309137 2.411651 2.782159 1.402907 2.426876 0.000000 4.125813 2.791437 1.400590 5.044525 6.338065 5.105161 6.780149 6.064061 3.946354 4.289373 4.126075 3.038697 2.384809 4.375898 3.470128 5.037669 0.000000 6.671613 4.161795 3.664616 7.369738 8.822687 7.533194 9.718646 8.988028 6.848261 6.435154 5.115555 2.800263 2.407652 2.435883 1.403116 1.394363 4.683166 0.000000 3.772354 3.443886 2.371012 5.200275 6.265664 5.402088 6.608437 6.087602 3.885917 4.283480 4.579195 4.066063 3.569885 5.457786 4.706708 6.250861 1.413389 5.947910 0.000000 4.858848 3.236999 2.452942 4.694583 6.054400 4.371277 6.322209 5.345424 3.944688 4.631380 4.394770 3.373902 2.893278 4.504790 3.776051 5.106830 1.397513 4.813030 2.465431 0.000000 4.260466 4.313252 3.647713 4.990083 5.872639 4.981954 5.903333 5.338893 3.795949 4.619962 5.217034 5.096802 4.739013 6.449067 5.869959 7.313817 2.402938 7.075090 1.399723 2.809743 0.000000 3.704640 3.920033 2.772163 6.100358 7.043972 6.569254 7.534825 7.243730 4.655070 4.645100 4.989413 4.529963 4.021850 5.894737 5.098802 6.664941 2.528306 6.338142 1.489928 3.825696 2.522436 0.000000 5.235767 4.156044 3.706084 4.472556 5.652689 3.864596 5.589178 4.493023 3.859358 4.942069 5.060791 4.575594 4.264672 5.680313 5.169014 6.381416 2.402830 6.169468 2.826586 1.398105 2.427634 4.316432 0.000000 4.969024 4.615744 4.165588 4.628016 5.555754 4.215161 5.355791 4.488326 3.783386 4.935872 5.434411 5.308941 5.018429 6.545804 6.062556 7.371894 2.768852 7.171216 2.436042 2.423528 1.400367 3.809249 1.397133 0.000000 5.017613 5.573901 7.889065 2.106857 1.110746 2.884260 2.198493 3.071364 3.333854 3.812655 4.526900 6.613650 7.698332 6.935781 8.879019 8.234425 7.132777 9.112614 7.192551 6.790848 6.890346 7.960800 6.478370 6.529726 0.000000 3.840800 5.152667 7.290657 2.174024 1.104606 3.321962 2.212148 3.349702 2.572677 3.012047 4.241541 6.407865 7.367190 7.014788 8.678303 8.386852 6.495153 9.126755 6.237423 6.441940 5.892308 6.802644 6.107282 5.824013 1.781325 0.000000 4.849517 4.039784 5.268964 2.172766 3.324137 1.105756 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4.348359 4.869420 2.183815 1.105112 2.154240 4.576306 5.733870 5.046924 7.000324 6.457132 5.803937 7.315138 6.098084 5.994567 6.536955 6.431222 6.449715 6.709760 3.547068 2.441503 4.558220 4.751633 4.485147 5.179388 5.918473 5.029973 2.550378 3.085582 0.000000 3.422380 2.136221 4.773029 2.656976 3.757043 3.634704 5.082261 4.987478 2.731560 2.173609 1.106274 2.818681 4.144868 2.949312 5.199956 4.312204 4.803298 5.273501 5.657491 4.608305 6.226433 6.358673 5.314769 6.086479 3.918286 3.925946 3.658424 3.854106 5.668336 5.821525 5.834176 5.334339 3.783196 2.957826 2.558550 0.000000 2.754547 2.121227 4.689933 4.017271 4.906931 5.207989 6.289832 6.382376 3.520553 2.188621 1.106958 2.756747 4.077663 2.869479 5.105874 4.211802 5.141957 5.165190 5.867607 5.418979 6.726156 6.139170 6.351604 6.951709 5.185279 4.679410 5.188850 5.590136 6.638952 7.107070 7.343588 6.548251 4.329182 3.789853 2.460034 1.827949 0.000000 0.993663 2.276125 3.677415 4.132875 5.062655 5.113807 5.917269 5.813136 2.762052 1.998354 2.545441 3.483502 4.043755 4.571402 5.389925 5.800751 3.791491 6.147281 3.820522 4.587088 4.636968 3.748525 5.287238 5.311915 5.863474 4.739821 4.876035 5.971445 5.869791 6.971025 6.865607 5.476531 3.002462 2.680135 2.862090 3.551390 2.904540 0.000000 4.878892 2.772063 4.640808 5.052497 6.175583 5.788575 7.496627 7.256546 4.974677 4.139927 2.610392 2.180858 3.446534 1.093746 3.925071 2.176544 5.259822 3.442839 6.419727 5.185584 7.332538 6.950075 6.303562 7.295781 6.201636 6.307317 5.543217 5.844530 8.101541 8.196695 8.011544 7.555814 6.008984 4.893045 4.555786 2.440397 2.381390 4.703118 0.000000 6.881875 4.540865 2.627002 7.820434 9.289012 7.927572 10.051356 9.161663 7.182216 6.906713 5.879227 3.438360 2.152089 3.925424 1.094437 3.446561 3.632658 2.196495 4.736074 4.010959 5.876896 5.064063 5.326600 6.136711 9.727559 9.557621 7.034604 8.305067 10.463679 10.959127 9.781461 8.945423 7.972435 6.342650 7.880780 6.187544 6.091660 6.015861 5.019161 0.000000 7.068377 4.654984 5.326745 7.305238 8.520132 7.762941 9.746036 9.291301 7.234559 6.515674 4.991488 3.436893 3.911844 2.171533 3.438198 1.095290 6.206725 2.178146 7.531183 6.084288 8.557177 8.026448 7.340702 8.488993 8.493620 8.751177 7.313386 7.704418 10.408062 10.416162 9.920147 9.558834 8.281458 6.922745 7.024674 4.835510 4.734911 6.680388 2.494121 4.359552 0.000000 7.878259 5.324491 4.607262 8.461300 9.856263 8.681842 10.861343 10.124717 8.133632 7.620018 6.247320 3.934128 3.433767 3.448422 2.178838 2.181378 5.616019 1.094481 6.902369 5.646462 8.000404 7.306963 6.967831 8.042986 10.034299 10.141328 7.954416 8.785905 11.439624 11.642986 10.711265 10.168307 9.097657 7.512989 8.388581 6.307886 6.191041 7.208369 4.347517 2.535082 2.516490 0.000000 5.662538 3.314246 2.738975 4.975226 6.457787 4.627998 6.935073 5.823530 4.710718 5.142468 4.432859 2.995218 2.607362 3.839646 3.245944 4.289702 2.177303 4.048574 3.464836 1.094870 3.915248 4.725608 2.184774 3.444768 6.893487 7.016640 3.625489 4.971502 7.479564 7.753448 6.293065 5.701468 5.548626 3.760902 6.133196 4.329455 5.241159 5.011849 4.551621 3.619940 5.213579 4.856830 0.000000 5.725218 5.638769 4.563284 6.241121 7.226854 5.952744 6.961539 5.954810 5.236029 6.088462 6.611184 6.320708 5.814646 7.700079 6.849655 8.505776 3.415799 8.143535 2.164982 3.917112 1.096657 2.766560 3.437744 2.178942 8.197945 7.452796 5.194251 6.928895 6.780942 7.950006 6.504827 5.004993 5.055536 4.351914 7.047170 7.062262 7.463426 5.096097 8.276863 6.782850 9.570535 8.988398 5.011898 0.000000 5.060874 5.275722 3.885893 6.989559 8.015562 7.173241 8.133974 7.429256 5.664936 5.917856 6.350294 5.871782 5.258522 7.274017 6.251241 8.019526 3.464364 7.584135 2.170681 4.647906 2.673977 1.103170 4.889455 4.086618 8.998697 7.966325 6.479002 8.176229 7.880506 9.215874 8.204974 6.571653 5.518589 4.900437 6.878002 7.112567 6.908165 4.270660 7.916022 6.132931 9.102050 8.406977 5.606592 2.413383 0.000000 5.494681 4.940359 2.802525 7.469252 8.691886 7.656721 9.025829 8.231069 6.229496 6.253855 6.254340 5.111410 4.171356 6.436353 4.887570 6.918396 2.892142 6.260834 2.174437 4.224502 3.278343 1.105685 4.876388 4.501665 9.561151 8.709064 6.835097 8.535191 8.954213 10.102038 8.991199 7.517934 6.384386 5.360812 7.289556 7.003519 6.693337 4.541891 7.250881 4.593343 8.000367 6.964970 4.978891 3.504536 1.792363 0.000000 3.791855 3.828482 2.723514 6.227061 7.338429 6.683313 7.797617 7.241746 4.860127 4.711475 4.924403 4.386895 3.921035 5.742576 5.004378 6.530097 2.837100 6.226154 2.174158 4.186782 3.322816 1.105754 4.874627 4.533329 8.232275 7.212582 6.043673 7.617144 7.667040 8.895594 8.136378 6.581427 4.946110 4.178424 5.685760 5.797199 5.326799 2.874155 6.357636 5.093062 7.584496 7.110669 4.925142 3.579222 1.794031 1.767380 0.000000 6.615321 5.017737 4.652623 4.946422 6.196862 3.956090 6.088167 4.638829 4.936443 6.003693 5.830530 5.220428 4.982669 6.107689 5.710567 6.707716 3.428957 6.541023 3.953122 2.173713 3.441467 5.467421 1.095966 2.182488 6.704109 6.963069 2.893906 4.332356 6.606450 6.787683 4.770790 4.392557 5.479559 3.996711 6.909207 5.585516 6.855891 6.121595 6.596447 5.907392 7.555460 7.289313 2.511571 4.348439 5.967725 5.949098 5.950465 0.000000 6.639752 5.969017 5.325904 5.618109 6.605461 4.760695 6.098444 4.717521 5.192279 6.430146 6.786801 6.544364 6.198759 7.726441 7.136670 8.492693 3.906266 8.240915 3.459158 3.443014 2.181182 4.746799 2.181540 1.095240 7.401087 7.182623 3.912932 5.517637 6.210725 6.896086 4.907423 3.938418 5.230256 4.285124 7.330828 6.842350 7.820774 6.154627 8.217279 7.175141 9.459227 9.051531 4.353778 2.509083 4.770255 5.397619 5.446315 2.520093 0.000000 0.2959043 0.1768995 0.1416246 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= 282 282 282 282 283 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 16714 LenP2D= 51585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.42D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 282 282 282 282 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.69798078913 -1055.79647462909 -0.098493839956 -1056.03077451053 -0.234299881449 -1056.05399005926 -0.023215548729 -1056.10445055571 -0.050460496451 -1056.10648047054 -0.002029914830 -1056.10655989397 -0.000079423424 -1056.10659336977 -0.000033475806 -1056.10655914845 0.000034221322 -1056.10655903176 0.000000116690 -1056.10656005722 -0.000001025457 -1056.10656029552 -0.000000238299 -1056.10656031981 -0.000000024289 -1056.10656032162 -0.000000001811 -1056.10656032192 -0.000000000302 -1056.10656032201 -0.000000000087 -1056.10656032201 -0.000000000006 -1056.10656032 17 1.051698674380e+03 -6.795874401217e+03 2.520792898970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.87533972e-01 -2.27816262e-01 -8.81253099e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009096662 0.001580532 0.029896354 -0.004718289 -0.001244350 0.005254698 0.001226794 0.002794350 0.002256405 0.008418960 -0.018796227 0.008548052 -0.001578761 0.015517789 -0.008246955 0.000224482 0.012204021 -0.011635720 -0.008424450 -0.004904796 0.004932298 0.001996345 -0.009849903 -0.004988280 -0.000182939 0.007184413 -0.007501283 -0.007561232 0.002359488 -0.003858037 -0.007236830 -0.005480680 0.000050525 0.010915085 -0.011324457 0.002752718 0.008511288 0.006936527 -0.003139552 -0.003720859 0.003923697 -0.002407476 0.004476527 0.001030579 -0.001135081 -0.001425365 0.009889994 -0.006574267 -0.000670197 -0.006300927 0.011739375 0.011506313 0.001115701 -0.005057789 0.000342192 -0.000586277 -0.004512863 0.002994864 0.002379585 -0.004278450 -0.003392316 -0.004378420 0.002330348 0.006270435 0.009939110 0.010184844 -0.001702152 -0.002517854 -0.009898031 -0.006408582 -0.010552320 0.001727180 -0.002180040 -0.002532001 0.001659144 0.003819642 0.001359112 -0.000192227 -0.001583380 0.003744782 0.002173454 -0.001018913 -0.003951708 -0.000878677 0.000595287 -0.000737975 0.001579072 -0.002005192 0.000736739 -0.000435578 -0.000462984 -0.000743862 -0.002201729 0.001204696 -0.000894683 0.001640799 -0.003128181 0.001770024 0.002000463 -0.006942443 0.005407851 0.000232532 0.003363228 -0.004562077 -0.007468127 -0.003939450 0.000880621 -0.000238562 -0.002861394 0.003610092 0.001526591 0.000502133 0.000608650 -0.003034397 -0.004695440 0.002519905 -0.000236233 0.001482064 -0.002145147 0.001708846 0.000250003 0.002984481 -0.002112573 0.003705141 0.001565808 -0.002448091 0.002336360 0.002136727 -0.003795273 -0.001694840 -0.001291129 0.004136344 -0.004305318 -0.001991733 0.002928490 0.002682526 -0.002277341 0.002851783 0.000165808 -0.000870555 -0.000586539 -0.001007556 -0.001874888 -0.004496056 -0.003239729 -0.004371269 -0.000752467 0.029896354 0.005663873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1056.12279251984 -1056.12282648561 -0.000033965766 -1056.12263998973 0.000186495878 -1056.12263724531 0.000002744426 -1056.12264186034 -0.000004615030 -1056.12264174818 0.000000112154 -1056.12264193710 -0.000000188915 -1056.12264193988 -0.000000002784 -1056.12264194034 -0.000000000464 -1056.12264194038 -0.000000000031 -1056.12264194 10 1.050788799660e+03 -6.680689940998e+03 2.463731229991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800801 -18.798720 -18.749635 -13.985753 -9.974742 -9.967219 -9.962554 -9.952286 -9.948775 -9.914610 -9.914006 -9.913916 -9.913849 -9.913416 -9.911068 -9.910140 -9.909728 -9.906313 -9.904149 -9.903380 -9.900940 -9.890874 -9.889189 -9.887007 -0.987873 -0.970119 -0.918538 -0.841018 -0.786794 -0.772325 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57.394211 57.382619 57.375940 57.396438 57.382634 57.383558 80.072450 105.848223 105.841056 105.839224 1.050788799660D+03 PT13817.600S 2017-11-17T04:07:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.459011 -0.297312 -0.300695 -0.115339 -0.415536 -0.424707 -0.457864 -0.449965 -0.371595 -0.131320 -0.327412 0.301222 0.152933 -0.348046 -0.357182 -0.236271 0.207724 -0.230564 0.290721 -0.370953 -0.347930 -0.832862 -0.242704 -0.255574 0.221661 0.221556 0.240551 0.213974 0.227183 0.227499 0.224331 0.225359 0.217326 0.237394 0.226844 0.238259 0.231969 0.379288 0.259510 0.263799 0.228347 0.232450 0.267147 0.241216 0.229549 0.242143 0.258314 0.237103 0.227470 0.00000 -9.96722 -9.96255 -9.95229 -9.94877 -9.91461 -9.91401 -9.91392 -9.91385 -9.91342 -9.91107 -9.91014 -9.90973 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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AuxInfo=1/0/N:22,24,23,16,18,7,8,21,20,14,15,5,6,9,11,19,10,17,12,13,4,1,2,3/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3/rA:49OOONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s2s10;s2;s3s12;s12;s13;s14;s3;s15s16;s17;s17;s19;s19;s20;s21s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s14;s15;s16;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000213419 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:22,24,23,16,18,7,8,21,20,14,15,5,6,9,11,19,10,17,12,13,4,1,2,3/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3/rA:49OOONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s2s10;s2;s3s12;s12;s13;s14;s3;s15s16;s17;s17;s19;s19;s20;s21s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s14;s15;s16;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20942.inp" -scrdir="/scratch/" chk=000213419-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000068 0.070837 0.024771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.547009e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2110.0473181398 290 676 290 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:22,24,23,16,18,7,8,21,20,14,15,5,6,9,11,19,10,17,12,13,4,1,2,3/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3/rA:49OOONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s2s10;s2;s3s12;s12;s13;s14;s3;s15s16;s17;s17;s19;s19;s20;s21s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s14;s15;s16;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767714 0.000000 4.608436 2.748467 0.000000 3.789133 3.739161 5.877259 0.000000 4.479898 5.057996 7.290006 1.495977 0.000000 4.968062 4.467694 6.103750 1.492463 2.343202 0.000000 5.427196 6.080463 7.939168 2.469690 1.576057 2.456007 0.000000 5.576753 5.675247 7.131838 2.434495 2.483255 1.561190 1.563358 0.000000 2.486235 2.967057 4.948923 1.489506 2.493958 2.505481 3.263248 3.159498 0.000000 1.470057 2.388951 4.812220 2.500082 3.298508 3.804236 4.458532 4.623210 1.548809 0.000000 2.469404 1.481124 4.226833 3.060232 4.138413 4.163434 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3.889429 2.401185 5.650437 6.906847 5.617964 7.105725 6.164980 4.571536 5.018751 5.125335 4.335124 3.692470 5.728551 4.737680 6.448195 1.421567 6.042382 0.000000 5.286183 3.355603 2.485504 4.847434 6.294487 4.483838 6.615910 5.463820 4.359356 4.946063 4.540599 3.388996 2.909152 4.496834 3.777075 5.094285 1.411213 4.804243 2.478930 0.000000 5.323209 4.791299 3.692078 5.615634 6.753452 5.296432 6.637741 5.549696 4.687368 5.518309 5.844171 5.375073 4.860287 6.727780 5.889352 7.501212 2.422038 7.149884 1.415243 2.820455 0.000000 4.651342 4.404984 2.795014 6.561899 7.719374 6.779543 8.002797 7.261238 5.277628 5.407743 5.606750 4.858489 4.171679 6.250849 5.151351 6.940867 2.548615 6.481895 1.514536 3.859080 2.566848 0.000000 5.872227 4.386286 3.759325 4.830139 6.143931 4.106733 6.127556 4.782639 4.495348 5.462459 5.355248 4.666773 4.314625 5.738898 5.168044 6.398946 2.436513 6.161620 2.857209 1.413154 2.444340 4.371562 0.000000 5.891338 5.012564 4.231039 5.230169 6.382718 4.564589 6.137856 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3.101844 4.638810 5.508149 6.698788 7.181775 7.599858 8.426534 8.786426 5.632259 9.163516 5.474913 5.147111 4.728909 6.519333 4.363916 4.118185 3.971329 3.784733 2.459101 3.081834 2.364670 3.023713 1.785466 0.000000 2.601628 3.855906 5.572183 2.185155 2.626156 3.037710 3.028594 3.137373 1.112787 2.160042 3.487925 5.212364 5.933049 6.146788 7.318124 7.496527 4.923305 8.011456 4.789278 5.031024 4.732862 5.344854 4.984801 4.836953 3.684814 2.475470 3.285204 4.035461 2.882924 4.115409 4.234337 2.842707 0.000000 2.808607 2.570078 4.063514 2.124062 3.383293 2.573584 3.904032 3.347707 1.105565 2.171906 2.743595 3.772002 4.360041 4.814757 5.708806 6.064577 3.344114 6.448221 3.564691 3.297528 3.686553 4.442216 3.447842 3.641164 4.222763 3.641449 2.240819 3.533274 4.146719 4.944039 4.318053 3.095342 1.789429 0.000000 2.054316 3.350482 5.880270 2.710056 3.019697 4.178698 4.348358 4.869420 2.183815 1.105111 2.154240 4.576306 5.733869 5.046924 7.000324 6.457132 5.803936 7.315138 6.098083 5.994566 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5.311916 5.863475 4.739820 4.876035 5.971445 5.869791 6.971025 6.865607 5.476531 3.002462 2.680136 2.862090 3.551390 2.904540 0.000000 4.878892 2.772063 4.640808 5.052497 6.175583 5.788575 7.496627 7.256546 4.974678 4.139927 2.610392 2.180858 3.446533 1.093746 3.925070 2.176543 5.259822 3.442839 6.419727 5.185583 7.332537 6.950075 6.303561 7.295781 6.201636 6.307317 5.543216 5.844529 8.101540 8.196696 8.011544 7.555814 6.008984 4.893045 4.555787 2.440396 2.381390 4.703117 0.000000 6.881875 4.540865 2.627002 7.820434 9.289011 7.927571 10.051356 9.161663 7.182215 6.906713 5.879227 3.438360 2.152089 3.925424 1.094438 3.446562 3.632657 2.196495 4.736073 4.010959 5.876895 5.064062 5.326599 6.136711 9.727559 9.557620 7.034603 8.305066 10.463679 10.959127 9.781461 8.945423 7.972434 6.342650 7.880780 6.187544 6.091660 6.015861 5.019161 0.000000 7.068377 4.654984 5.326745 7.305239 8.520132 7.762941 9.746036 9.291301 7.234560 6.515675 4.991488 3.436894 3.911845 2.171533 3.438198 1.095291 6.206725 2.178147 7.531183 6.084288 8.557178 8.026448 7.340702 8.488993 8.493621 8.751178 7.313386 7.704418 10.408062 10.416162 9.920148 9.558834 8.281458 6.922746 7.024674 4.835510 4.734912 6.680388 2.494121 4.359553 0.000000 7.878259 5.324490 4.607261 8.461299 9.856262 8.681841 10.861342 10.124717 8.133632 7.620018 6.247320 3.934127 3.433767 3.448422 2.178838 2.181377 5.616019 1.094480 6.902367 5.646462 8.000403 7.306962 6.967830 8.042986 10.034299 10.141327 7.954415 8.785904 11.439623 11.642986 10.711265 10.168306 9.097656 7.512989 8.388581 6.307886 6.191041 7.208369 4.347516 2.535082 2.516489 0.000000 5.662538 3.314246 2.738974 4.975225 6.457786 4.627998 6.935072 5.823530 4.710718 5.142467 4.432859 2.995217 2.607361 3.839646 3.245944 4.289702 2.177303 4.048574 3.464836 1.094870 3.915248 4.725608 2.184774 3.444768 6.893487 7.016639 3.625488 4.971502 7.479564 7.753448 6.293065 5.701468 5.548625 3.760902 6.133196 4.329454 5.241159 5.011849 4.551620 3.619940 5.213579 4.856830 0.000000 5.725219 5.638769 4.563285 6.241121 7.226853 5.952744 6.961538 5.954810 5.236029 6.088462 6.611184 6.320708 5.814646 7.700079 6.849655 8.505776 3.415799 8.143535 2.164983 3.917111 1.096656 2.766559 3.437743 2.178941 8.197946 7.452796 5.194251 6.928895 6.780942 7.950006 6.504827 5.004992 5.055535 4.351914 7.047170 7.062263 7.463426 5.096098 8.276863 6.782849 9.570536 8.988397 5.011897 0.000000 5.060874 5.275723 3.885893 6.989559 8.015562 7.173242 8.133973 7.429256 5.664936 5.917857 6.350295 5.871782 5.258523 7.274017 6.251241 8.019525 3.464364 7.584135 2.170682 4.647906 2.673976 1.103170 4.889455 4.086618 8.998698 7.966325 6.479003 8.176229 7.880506 9.215875 8.204974 6.571653 5.518589 4.900438 6.878001 7.112567 6.908165 4.270660 7.916022 6.132931 9.102051 8.406977 5.606592 2.413383 0.000000 5.494681 4.940359 2.802525 7.469252 8.691886 7.656722 9.025829 8.231070 6.229496 6.253855 6.254341 5.111409 4.171355 6.436352 4.887569 6.918395 2.892141 6.260834 2.174437 4.224502 3.278342 1.105685 4.876387 4.501666 9.561152 8.709064 6.835097 8.535191 8.954213 10.102039 8.991200 7.517933 6.384386 5.360813 7.289556 7.003519 6.693337 4.541891 7.250881 4.593342 8.000367 6.964969 4.978890 3.504537 1.792364 0.000000 3.791855 3.828482 2.723514 6.227060 7.338429 6.683313 7.797617 7.241746 4.860127 4.711475 4.924403 4.386895 3.921035 5.742576 5.004378 6.530097 2.837099 6.226155 2.174158 4.186781 3.322815 1.105754 4.874626 4.533330 8.232275 7.212582 6.043673 7.617143 7.667039 8.895594 8.136378 6.581426 4.946110 4.178424 5.685759 5.797198 5.326799 2.874155 6.357636 5.093061 7.584496 7.110668 4.925141 3.579222 1.794031 1.767380 0.000000 6.615321 5.017737 4.652623 4.946421 6.196861 3.956089 6.088166 4.638828 4.936443 6.003693 5.830530 5.220427 4.982669 6.107689 5.710567 6.707715 3.428957 6.541023 3.953121 2.173713 3.441467 5.467420 1.095966 2.182487 6.704109 6.963069 2.893906 4.332355 6.606449 6.787683 4.770790 4.392556 5.479558 3.996710 6.909206 5.585516 6.855891 6.121594 6.596446 5.907392 7.555460 7.289313 2.511571 4.348439 5.967726 5.949098 5.950465 0.000000 6.639752 5.969017 5.325904 5.618108 6.605460 4.760695 6.098443 4.717520 5.192278 6.430146 6.786801 6.544364 6.198759 7.726441 7.136670 8.492692 3.906267 8.240915 3.459158 3.443014 2.181183 4.746798 2.181540 1.095240 7.401087 7.182622 3.912932 5.517637 6.210725 6.896086 4.907423 3.938418 5.230255 4.285123 7.330828 6.842350 7.820774 6.154627 8.217279 7.175140 9.459227 9.051530 4.353778 2.509082 4.770256 5.397619 5.446314 2.520093 0.000000 C20H25NO3 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 0 302.2188999999998 AuxInfo=1/0/N:22,24,23,16,18,7,8,21,20,14,15,5,6,9,11,19,10,17,12,13,4,1,2,3/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3/rA:49OOONCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s2s10;s2;s3s12;s12;s13;s14;s3;s15s16;s17;s17;s19;s19;s20;s21s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s14;s15;s16;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2959044 0.1768995 0.1416246 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= 18915 NPrTT= 95845 LenC2= 16714 LenP2D= 51585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.42D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 282 282 282 282 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.73336364228 -1055.82192131994 -0.088557677664 -1056.04728559559 -0.225364275649 -1056.05997545745 -0.012689861861 -1056.12004205985 -0.060066602397 -1056.12228779435 -0.002245734502 -1056.12239463126 -0.000106836912 -1056.12243410266 -0.000039471399 -1056.12243836184 -0.000004259177 -1056.12274004025 -0.000301678418 -1056.12274065931 -0.000000619057 -1056.12274064908 0.000000010236 -1056.12274090986 -0.000000260785 -1056.12274092154 -0.000000011682 -1056.12274092198 -0.000000000433 -1056.12274092208 -0.000000000104 -1056.12274092202 0.000000000064 -1056.12274092 17 1.050788250377e+03 -6.680689605022e+03 2.463731295583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565387. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.69D+02 7.63D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.01D+02 1.63D+00. 147 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.66D-01 4.73D-02. 147 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.22D-04 6.73D-04. 87 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.16D-08 1.07D-05. 4 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.34D-12 9.71D-08. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 9.87D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 681 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.242 29.017 233.755 5.055 15.298 191.148 421.059 51.600 415.939 11.963 48.501 361.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6665.600S 2017-11-17T04:50:45.000+01:00 -18.80081 -18.79872 -18.74963 -13.98575 -9.97477 -9.96722 -9.96256 -9.95229 -9.94877 -9.91463 -9.91401 -9.91391 -9.91384 -9.91343 -9.91107 -9.91014 -9.90973 -9.90631 -9.90416 -9.90337 -9.90094 -9.89088 -9.88920 -9.88701 -0.98788 -0.97012 -0.91854 -0.84101 -0.78680 -0.77233 -0.71555 -0.70301 -0.69020 -0.68866 -0.66812 -0.65632 -0.64682 -0.62028 -0.61537 -0.57547 -0.56895 -0.53848 -0.53565 -0.52467 -0.51572 -0.50608 -0.49231 -0.47321 -0.45147 -0.43901 -0.43648 -0.43365 -0.42410 -0.41884 -0.41380 -0.41039 -0.40697 -0.39502 -0.38865 -0.37445 -0.37299 -0.36896 -0.36315 -0.35874 -0.34641 -0.34239 -0.33929 -0.33713 -0.33460 -0.32153 -0.32064 -0.31633 -0.30820 -0.30236 -0.29856 -0.29696 -0.29456 -0.28984 -0.28467 -0.28106 -0.27478 -0.26704 -0.22816 -0.21958 -0.21479 -0.20186 -0.19173 -0.16423 -0.04488 -0.03705 -0.03129 -0.02572 0.02010 0.05819 0.06765 0.08048 0.08782 0.09031 0.09418 0.09731 0.09973 0.10702 0.10905 0.11247 0.11457 0.11696 0.12149 0.12585 0.13015 0.13801 0.14064 0.14252 0.14576 0.14949 0.15067 0.15640 0.15863 0.17057 0.17578 0.17965 0.18250 0.18712 0.18851 0.19522 0.19785 0.20087 0.20582 0.21281 0.21821 0.22104 0.22954 0.23588 0.23758 0.24926 0.25094 0.25643 0.26210 0.26564 0.26705 0.27245 0.27535 0.27841 0.28686 0.28949 0.29283 0.29340 0.30040 0.30894 0.30949 0.32219 0.32603 0.33820 0.34122 0.34954 0.35129 0.35839 0.36131 0.36658 0.36775 0.36945 0.37481 0.37752 0.38649 0.38678 0.38846 0.39029 0.39843 0.40712 0.40923 0.41333 0.41711 0.42187 0.42497 0.43221 0.43436 0.43900 0.44154 0.45107 0.45756 0.45981 0.46727 0.47313 0.48165 0.48846 0.49685 0.50693 0.51418 0.52448 0.53443 0.54245 0.55128 0.55712 0.57941 0.59529 0.60271 0.61084 0.62605 0.62976 0.63707 0.63877 0.65451 0.66340 0.67015 0.68023 0.70036 0.71437 0.73948 0.74588 0.76806 0.79062 0.82051 0.84119 0.84516 0.86430 0.87010 0.90548 0.91171 0.91942 0.92384 0.93051 0.93801 0.94426 0.95729 0.96031 0.97074 0.97948 0.99027 1.00161 1.00817 1.01283 1.02071 1.04043 1.05794 1.06358 1.07112 1.08188 1.08608 1.10878 1.11560 1.12830 1.14250 1.15311 1.16366 1.18079 1.19078 1.19492 1.20565 1.21207 1.22505 1.23240 1.23819 1.24819 1.29020 1.30416 1.32694 1.33913 1.36459 1.38565 1.40493 1.47119 1.50338 1.52568 1.53587 1.73980 1.81434 1.84093 22.27945 22.31093 22.47813 22.50550 22.52674 22.54064 22.57649 22.58363 22.60158 22.60308 22.63172 22.63696 22.64647 22.65904 22.66221 22.67038 22.68670 22.70159 22.76761 22.78683 31.54222 41.52727 41.56934 41.59131 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.450307 -0.299935 -0.311499 -0.092773 -0.431513 -0.446211 -0.439184 -0.441461 -0.374751 -0.131112 -0.319144 0.294542 0.160479 -0.339265 -0.339364 -0.237169 0.229995 -0.231046 0.309345 -0.351828 -0.384852 -0.784165 -0.244352 -0.255870 0.230027 0.213669 0.256757 0.206776 0.226255 0.219193 0.213055 0.228929 0.224178 0.237076 0.218093 0.244162 0.228535 0.355935 0.254870 0.257943 0.227004 0.230892 0.258436 0.232816 0.215294 0.242876 0.232925 0.229363 0.226386 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 O O O N C C C C C C C C C C C C C C C C C C C C -0.094373 -0.299935 -0.311499 -0.092773 0.012182 0.017321 0.006264 0.000522 0.086503 0.086981 0.153553 0.294542 0.160479 -0.084396 -0.081422 -0.010165 0.229995 -0.000154 0.309345 -0.093392 -0.152036 -0.093070 -0.014989 -0.029484 0.00000 4.03932163e-01 -3.25545937e-01 -9.46246081e-01 2.57242461e+02 2.90168342e+01 2.33754808e+02 5.05547935e+00 1.52979177e+01 1.91147631e+02 -5.5957 0.0006 0.0007 0.0008 4.4469 8.6138 15.1788 22.9298 30.6886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0059 21.5600 30.6272 35.1306 46.5152 66.3179 72.9148 84.8221 91.6606 107.4333 119.9397 137.3499 157.1955 168.9387 177.2511 209.0421 231.8541 248.1427 290.9913 310.3198 322.1765 396.8839 399.5360 424.7654 426.1724 432.2628 439.8438 445.2318 482.3963 506.5130 522.8845 538.5547 549.0618 584.6122 612.8389 614.2171 626.5840 660.7683 705.5870 712.5785 742.1819 756.4644 765.0313 767.7476 778.9499 803.9860 828.3487 838.8086 846.1447 856.2861 860.7726 862.9501 879.4459 907.2476 918.9742 929.3151 934.9841 936.7098 951.5885 969.7956 975.3718 983.5690 983.9872 1020.9918 1034.6907 1042.4830 1044.8202 1050.5396 1063.5999 1076.8667 1089.8417 1097.2048 1109.4486 1134.0327 1164.7212 1166.0683 1169.7759 1170.8719 1181.7997 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