Gaussian 09 GINC-KIMIK2027 CBGUSER 000287629 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2329999999998 0 1 AuxInfo=1/0/N:25,14,26,24,19,22,16,20,8,7,21,13,17,23,15,11,10,12,9,6,18,5,1,3,4,2/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:48O1OO1OCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s5;s6;s8s10;s6;s9s12;s5;s11;s10;s15;s2s3s12;s16s17;s15;s17;s20;s4s21s22;s2;s24;s4;s7;s7;s8;s8;s13;s13;s14;s14;s14;s16;s19;s20;s21;s22;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8953.inp" -scrdir="/scratch/" chk=000287629.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 000287629 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 19 20 20 21 21 22 22 24 24 24 25 25 25 26 26 26 9 18 24 18 23 26 6 7 9 14 10 12 8 27 28 11 29 30 13 11 16 15 13 18 31 32 33 34 35 17 20 19 36 19 21 37 22 38 23 39 23 40 25 41 42 43 44 45 46 47 48 1.2012 1.3796 1.4633 1.2124 1.3757 1.4478 1.5345 1.5345 1.5525 1.5254 1.4581 1.3536 1.5339 1.1096 1.1083 1.5082 1.1117 1.1139 1.5199 1.3909 1.4317 1.4395 1.5087 1.4687 1.1074 1.1112 1.098 1.0979 1.0973 1.4259 1.4299 1.3663 1.0984 1.4328 1.4201 1.0894 1.3735 1.0918 1.3842 1.0879 1.4254 1.085 1.5144 1.1048 1.1053 1.0962 1.0972 1.1008 1.0935 1.0986 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 23 6 6 6 7 7 9 5 5 10 5 5 5 8 8 27 7 7 7 11 11 29 1 1 5 6 6 11 8 8 10 6 6 13 9 9 9 12 12 31 5 5 5 33 33 34 11 11 17 10 10 19 15 15 19 2 2 3 16 16 17 15 15 22 17 17 23 20 20 23 4 4 21 2 2 2 25 25 41 24 24 24 43 43 44 4 4 4 46 46 47 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 26 7 9 14 9 14 14 10 12 12 8 27 28 27 28 28 11 29 30 29 30 30 5 13 13 11 16 16 10 15 15 13 18 18 12 31 32 31 32 32 33 34 35 34 35 35 17 20 20 19 36 36 19 21 21 3 12 12 17 37 37 22 38 38 23 39 39 23 40 40 21 22 22 25 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.7768 118.296 107.5678 103.5948 111.8912 111.2808 113.5156 108.5623 116.5273 110.8917 132.3274 111.6418 109.4898 109.9443 109.6707 110.1484 105.7755 115.7062 108.3544 108.9972 109.7349 107.7403 105.864 125.9971 126.1956 107.807 119.4782 120.4969 120.0209 121.9703 118.1282 119.8761 112.6711 129.1946 118.0848 104.6249 111.2617 111.9182 112.4533 111.5022 105.2516 111.1486 111.2769 111.8018 107.787 107.6916 106.9194 119.2889 122.5671 118.144 120.974 118.6632 120.3616 119.2925 120.1056 120.6013 121.0463 109.22 129.7299 120.5009 120.8385 118.6604 121.9368 119.0406 119.0222 119.3969 120.3098 120.2933 118.7144 120.773 120.5125 113.7169 124.5812 121.7019 109.8526 108.6189 100.6955 112.6376 113.348 110.953 111.4658 111.633 111.0643 107.8216 107.4304 107.2105 110.4121 101.6176 110.416 110.8875 112.1563 110.8785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 18 18 18 26 26 23 23 23 7 7 9 9 14 14 6 6 6 9 9 9 14 14 14 6 6 7 7 14 14 6 6 6 7 7 7 9 9 9 5 5 12 12 5 5 10 10 5 5 5 27 27 27 28 28 28 7 7 29 29 30 30 1 1 1 5 5 5 6 6 16 16 6 6 11 11 8 8 10 10 6 6 6 18 18 18 6 6 13 13 11 11 20 20 11 11 17 17 10 10 36 36 15 15 21 21 15 15 19 19 15 15 38 38 17 17 39 39 20 20 40 40 2 2 2 41 41 41 42 42 42 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 18 18 24 24 24 23 23 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 16 16 16 16 15 15 15 15 13 13 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 3 12 25 41 42 21 22 46 47 48 10 12 10 12 10 12 8 27 28 8 27 28 8 27 28 1 13 1 13 1 13 33 34 35 33 34 35 33 34 35 11 16 11 16 13 18 13 18 11 29 30 11 29 30 11 29 30 10 15 10 15 10 15 12 31 32 12 31 32 8 15 8 15 19 36 19 36 17 20 17 20 9 31 32 9 31 32 2 3 2 3 19 21 19 21 22 38 22 38 17 37 17 37 16 37 16 37 23 39 23 39 23 40 23 40 4 22 4 22 4 21 4 21 43 44 45 43 44 45 43 44 45 -0.8785 178.4728 -78.4955 45.1095 161.7028 -179.7408 0.2533 -62.4068 179.8904 62.1963 -52.8512 122.0819 -170.7708 4.1623 72.4768 -112.59 56.7575 -64.8824 179.3183 169.582 47.9421 -67.8571 -67.5942 170.766 54.9667 173.9163 -6.2598 58.6104 -121.5657 -67.0155 112.8084 176.3378 -63.5204 55.9613 -61.6839 58.4579 177.9396 62.6249 -177.2333 -57.7516 26.6836 -152.5889 -146.9084 33.8191 -0.3907 -177.7435 173.4736 -3.8792 -37.1837 -160.8643 84.3758 84.3514 -39.3291 -154.089 -159.6277 76.6917 -38.0681 9.5356 -172.3038 132.4911 -49.3483 -112.6946 65.466 -174.0867 64.2392 -53.2014 6.0898 -115.5843 126.9751 -3.7191 178.1517 175.557 -2.5723 -179.1146 1.2868 1.6168 -177.9818 -176.4961 3.565 1.7044 -178.2345 -3.6556 117.2317 -124.8163 174.0193 -65.0935 52.8586 141.4045 -39.3182 -35.8267 143.4506 0.132 179.8544 -179.9264 -0.204 -179.8797 0.371 0.1807 -179.5686 0.2521 -179.8823 179.8439 -0.2905 -1.1038 179.0277 179.1752 -0.6933 0.0896 179.9784 179.8083 -0.3029 -0.0394 -179.9306 179.7099 -0.1813 -179.9484 0.0574 0.1629 -179.8314 179.9231 -0.0833 -0.1854 179.8082 -171.71 -51.0638 68.5298 67.0681 -172.2857 -52.6921 -59.9468 60.6994 -179.707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 16606 LenP2D= 51547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.40D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00331 0.00433 0.00536 0.00581 0.00835 0.00993 0.01060 0.01159 0.01301 0.01406 0.01640 0.01673 0.01719 0.01727 0.01829 0.01922 0.01941 0.01989 0.02013 0.02023 0.02046 0.02057 0.02065 0.02118 0.02135 0.02197 0.02221 0.03212 0.03625 0.04323 0.04812 0.05052 0.05198 0.05567 0.05575 0.05619 0.05667 0.05722 0.05836 0.06109 0.06371 0.06860 0.07682 0.07913 0.07949 0.08791 0.09695 0.09898 0.10054 0.10615 0.11541 0.11634 0.13784 0.13826 0.15084 0.15950 0.15987 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16009 0.16023 0.16041 0.16088 0.16374 0.16580 0.20068 0.21674 0.22307 0.22568 0.23183 0.23548 0.24020 0.24460 0.24623 0.24833 0.24948 0.24987 0.25144 0.25395 0.25721 0.26220 0.26982 0.27546 0.28361 0.28479 0.29582 0.29812 0.30837 0.30906 0.31285 0.32185 0.32330 0.32437 0.32648 0.32776 0.32833 0.33117 0.33169 0.33625 0.33698 0.33845 0.33899 0.33941 0.33997 0.34065 0.34143 0.34405 0.34425 0.34658 0.34898 0.34943 0.35066 0.35432 0.35878 0.36648 0.36972 0.38247 0.39068 0.39276 0.39644 0.40880 0.41639 0.42155 0.43991 0.46199 0.47200 0.49094 0.49915 0.50099 0.51088 0.75487 0.89920 1.01918 RFO step: Lambda=-7.21548154D-08. 1 2 0.00114993 0.00000053 0.00000034 0.00000008 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 A91 A92 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 2.37010 2.66999 2.82099 2.38347 2.65007 2.76942 2.89933 2.92381 2.90769 2.94739 2.79295 2.63505 2.91045 2.09227 2.08838 2.88747 2.09173 2.09683 2.87895 2.69337 2.73054 2.72981 2.88365 2.79275 2.09470 2.08883 2.08747 2.08451 2.08801 2.74219 2.71223 2.61911 2.06144 2.71106 2.69116 2.07109 2.63998 2.06694 2.64716 2.06865 2.70674 2.06750 2.89479 2.08624 2.08270 2.09013 2.08592 2.08383 2.09244 2.07822 2.09239 2.02723 2.06022 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1.90938 2.26465 2.11113 2.09476 2.07729 2.13077 2.09065 2.06175 2.10717 2.09871 2.07730 2.09022 2.08606 2.10691 2.02557 2.16395 2.09366 1.93350 1.89694 1.80763 1.94061 1.95497 1.92526 1.91487 1.93589 1.93254 1.88844 1.88814 1.90278 1.94519 1.83200 1.94478 1.91254 1.91479 1.91277 -0.00841 3.12158 -1.50910 0.62793 2.67509 -3.13621 0.00613 -1.07568 3.13861 1.06966 -0.88731 2.21233 -2.97942 0.12021 1.28070 -1.90285 1.06005 -1.04297 -3.08607 3.06761 0.96459 -1.07851 -1.10934 3.07082 1.02772 2.99934 -0.15120 0.94359 -2.20694 -1.20645 1.92620 3.08603 -1.09029 0.99975 -1.05712 1.04975 3.13979 1.09531 -3.08101 -0.99097 0.33377 -2.76516 -2.75309 0.43117 -0.04384 -3.12405 3.04533 -0.03488 -0.70391 -2.84474 1.43241 1.38867 -0.75216 -2.75819 -2.83012 1.31224 -0.69380 0.14869 -2.99419 2.28024 -0.86263 -1.99794 1.14237 -3.02373 1.13197 -0.89805 0.12696 -2.00051 2.25265 0.05128 -3.08901 -3.13172 0.01118 3.08735 -0.06921 -0.01178 3.11484 3.13831 -0.01078 -0.00453 3.12957 -0.05244 2.04392 -2.16120 3.03685 -1.14997 0.92809 2.91436 -0.24019 -0.16302 2.96561 -0.00200 3.13897 -3.13648 0.00449 -3.13651 -0.00110 -0.00219 3.13321 0.00530 -3.13562 -3.12106 0.02121 0.00164 -3.14062 -3.13932 0.00160 -0.00249 3.13840 3.13845 -0.00383 -0.00213 3.13985 -3.13763 0.00435 3.14037 -0.00194 -0.00053 3.14034 -3.13811 0.00426 0.00308 -3.13773 -3.05625 -0.97089 1.14405 1.11556 -3.08227 -0.96733 -1.04748 1.03787 -3.13037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000012 0.006328 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.317472e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 19 20 20 21 21 22 22 24 24 24 25 25 25 26 26 26 9 18 24 18 23 26 6 7 9 14 10 12 8 27 28 11 29 30 13 11 16 15 13 18 31 32 33 34 35 17 20 19 36 19 21 37 22 38 23 39 23 40 25 41 42 43 44 45 46 47 48 1.2542 1.4129 1.4928 1.2613 1.4024 1.4655 1.5343 1.5472 1.5387 1.5597 1.478 1.3944 1.5401 1.1072 1.1051 1.528 1.1069 1.1096 1.5235 1.4253 1.4449 1.4446 1.526 1.4779 1.1085 1.1054 1.1046 1.1031 1.1049 1.4511 1.4353 1.386 1.0909 1.4346 1.4241 1.096 1.397 1.0938 1.4008 1.0947 1.4323 1.0941 1.5319 1.104 1.1021 1.106 1.1038 1.1027 1.1073 1.0997 1.1072 -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 = 0.0|-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 18 23 6 6 6 7 7 9 5 5 10 5 5 5 8 8 27 7 7 7 11 11 29 1 1 5 6 6 11 8 8 10 6 6 13 9 9 9 12 12 31 5 5 5 33 33 34 11 11 17 10 10 19 15 15 19 2 2 3 16 16 17 15 15 22 17 17 23 20 20 23 4 4 21 2 2 2 25 25 41 24 24 24 43 43 44 4 4 4 46 46 47 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 26 7 9 14 9 14 14 10 12 12 8 27 28 27 28 28 11 29 30 29 30 30 5 13 13 11 16 16 10 15 15 13 18 18 12 31 32 31 32 32 33 34 35 34 35 35 17 20 20 19 36 36 19 21 21 3 12 12 17 37 37 22 38 38 23 39 39 23 40 40 21 22 22 25 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 116.1519 118.0418 108.9663 104.4018 111.9611 112.0301 111.8181 107.4466 115.8994 110.1026 133.938 110.367 108.7846 109.7723 109.7763 110.823 107.2438 114.4497 108.5399 109.726 109.526 108.6292 105.6009 124.9364 126.3815 108.6799 119.3381 121.7662 118.8512 122.3536 117.879 119.7674 111.7459 130.8056 117.3628 104.357 110.468 111.2211 113.1534 112.6936 105.0947 109.3482 111.2479 111.01 109.2111 108.385 107.5692 120.2702 122.4705 117.2579 121.7215 118.2473 120.0255 118.429 120.2074 121.3636 120.8545 109.3888 129.7527 120.9575 120.0238 119.0187 122.0815 119.7874 118.1302 120.7335 120.2457 119.0208 119.7645 119.5211 120.7144 116.0588 123.9867 119.9545 110.7832 108.6876 103.5737 111.188 112.0103 110.304 109.7049 110.9203 110.7302 108.2012 108.1828 109.0225 111.4531 104.9642 111.4289 109.5807 109.7075 109.5939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 18 18 18 26 26 23 23 23 7 7 9 9 14 14 6 6 6 9 9 9 14 14 14 6 6 7 7 14 14 6 6 6 7 7 7 9 9 9 5 5 12 12 5 5 10 10 5 5 5 27 27 27 28 28 28 7 7 29 29 30 30 1 1 1 5 5 5 6 6 16 16 6 6 11 11 8 8 10 10 6 6 6 18 18 18 6 6 13 13 11 11 20 20 11 11 17 17 10 10 36 36 15 15 21 21 15 15 19 19 15 15 38 38 17 17 39 39 20 20 40 40 2 2 2 41 41 41 42 42 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 18 18 24 24 24 23 23 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 16 16 16 16 15 15 15 15 13 13 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 3 12 25 41 42 21 22 46 47 48 10 12 10 12 10 12 8 27 28 8 27 28 8 27 28 1 13 1 13 1 13 33 34 35 33 34 35 33 34 35 11 16 11 16 13 18 13 18 11 29 30 11 29 30 11 29 30 10 15 10 15 10 15 12 31 32 12 31 32 8 15 8 15 19 36 19 36 17 20 17 20 9 31 32 9 31 32 2 3 2 3 19 21 19 21 22 38 22 38 17 37 17 37 16 37 16 37 23 39 23 39 23 40 23 40 4 22 4 22 4 21 4 21 43 44 45 43 44 45 43 44 -0.4791 178.8604 -86.4405 36.0033 153.2939 -179.6922 0.3508 -61.6292 179.832 61.2901 -50.8774 126.7011 -170.7283 6.8502 73.3393 -109.0821 60.7377 -59.7588 -176.8236 175.7476 55.2511 -61.8138 -63.5634 175.9401 58.8752 171.918 -8.5994 54.15 -126.3674 -69.0412 110.4414 176.7884 -62.5 57.254 -60.6021 60.1096 179.8636 62.7192 -176.5691 -56.8151 19.1683 -158.3751 -157.6732 24.7835 -2.5154 -178.9933 174.4591 -2.0188 -40.3082 -162.974 82.0909 79.5922 -43.0737 -158.0087 -162.1279 75.2062 -39.7288 8.4992 -171.5809 130.629 -49.4511 -114.4942 65.4257 -173.317 64.7616 -51.5412 7.2098 -114.7116 128.9856 2.9241 -176.9944 -179.4605 0.621 176.889 -3.977 -0.666 178.468 179.8335 -0.5955 -0.2444 179.3266 -2.9619 117.1727 -123.7607 174.0368 -65.8286 53.238 166.9821 -13.7554 -9.3342 169.9284 -0.1146 179.8494 -179.7074 0.2565 -179.7098 -0.063 -0.1266 179.5202 0.3096 -179.6495 -178.8093 1.2317 0.0834 -179.9571 -179.8801 0.0794 -0.1418 179.8176 179.821 -0.2195 -0.1202 179.9046 -179.7726 0.2522 179.9301 -0.1111 -0.0299 179.929 -179.8021 0.2425 0.1728 -179.7826 -175.1198 -55.6405 65.5426 63.9045 -176.6162 -55.433 -60.0207 59.4586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2329999999998 AuxInfo=1/0/N:25,14,26,24,19,22,16,20,8,7,21,13,17,23,15,11,10,12,9,6,18,5,1,3,4,2/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:48O1OO1OCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s5;s6;s8s10;s6;s9s12;s5;s11;s10;s15;s2s3s12;s16s17;s15;s17;s20;s4s21s22;s2;s24;s4;s7;s7;s8;s8;s13;s13;s14;s14;s14;s16;s19;s20;s21;s22;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.077672 0.000000 5.950728 2.257985 0.000000 10.873121 10.127289 8.699412 0.000000 2.458773 4.584384 4.603375 8.484584 0.000000 3.593365 3.557056 3.171834 7.831710 1.534505 0.000000 3.077098 5.379123 5.554236 7.996488 1.534534 2.476084 0.000000 4.560358 6.088442 5.791869 6.519062 2.538489 2.908145 1.533922 0.000000 1.201225 4.149904 4.803743 9.951421 1.552544 2.425917 2.548439 3.908777 0.000000 4.896709 4.408249 3.449133 6.389363 2.545494 1.458140 2.924707 2.535842 3.791009 0.000000 5.262596 5.551314 4.787653 5.624885 2.894387 2.461021 2.575759 1.508199 4.334373 1.390852 0.000000 3.563626 2.322596 2.429661 8.881623 2.380837 1.353612 3.443414 4.150397 2.396745 2.572267 3.718197 0.000000 2.430946 2.755061 3.655232 10.182747 2.482707 2.383864 3.596122 4.744833 1.519923 3.819831 4.744343 1.508719 0.000000 3.077080 5.711509 5.346704 8.630697 1.525416 2.535168 2.559227 3.131628 2.499020 3.190720 3.443734 3.415407 3.474530 0.000000 6.691607 6.597779 5.556441 4.186928 4.317058 3.784117 3.890277 2.528601 5.772771 2.449733 1.439485 4.968323 6.118700 4.677018 0.000000 6.089202 4.541396 2.930418 6.021045 3.827655 2.508915 4.355870 3.844351 4.924382 1.431657 2.444708 3.171476 4.618741 4.262094 2.824743 0.000000 7.595556 6.667459 5.234745 3.629764 5.168908 4.288354 5.047183 3.837848 6.560263 2.830342 2.472540 5.288050 6.631104 5.461590 1.425868 2.430396 0.000000 4.890463 1.379611 1.212398 9.088162 3.822964 2.549912 4.764543 5.270607 3.782730 3.265043 4.540988 1.468698 2.553361 4.776597 5.552441 3.272715 5.539581 0.000000 7.305945 5.719695 4.008976 4.788135 4.943553 3.762852 5.212635 4.337577 6.173026 2.435144 2.831092 4.513746 5.960636 5.259320 2.466770 1.366330 1.432754 4.514914 0.000000 7.450826 7.841677 6.951017 3.698254 5.216028 4.976815 4.443662 2.923934 6.679040 3.772706 2.516451 6.205314 7.224632 5.506837 1.429870 4.253689 2.449693 6.878387 3.761559 0.000000 8.981087 7.935314 6.417012 2.310948 6.551951 5.708345 6.324812 4.993779 7.966398 4.250415 3.774871 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6.115078 5.034338 7.108709 7.833725 5.628366 5.812335 7.146754 3.746370 4.138504 7.066240 8.119987 5.606114 7.960036 2.466574 6.758872 9.480303 9.176234 10.500763 10.362479 0.000000 7.231907 2.489554 3.311229 12.104424 6.797558 5.737601 7.991108 8.671239 6.318078 6.498825 7.903056 4.472468 4.820346 7.471392 8.834551 6.142292 8.558919 3.241120 7.257144 10.240496 9.737290 11.222017 10.992476 1.531858 0.000000 11.711854 12.011583 10.153808 1.465516 9.396791 8.987002 8.746557 7.223003 10.900062 7.572253 6.591352 10.202650 11.384078 9.412652 5.171482 7.367459 4.913464 10.651231 6.193307 4.290294 3.719975 2.893942 2.458998 12.783591 13.427679 0.000000 3.261507 5.376396 5.422952 8.377755 2.173237 2.728281 1.107183 2.179867 2.753838 3.212874 2.997467 3.486837 3.600658 3.520033 4.265209 4.566991 5.369681 4.690062 5.458508 4.855714 6.639262 6.214342 7.000056 6.731889 7.784700 9.060774 0.000000 2.868026 6.482038 6.588673 8.767998 2.184490 3.472046 1.105124 2.191677 2.820589 3.991409 3.509702 4.382254 4.186992 2.806255 4.721737 5.435998 6.002323 5.795822 6.264378 5.045347 7.212526 6.422141 7.396443 7.934313 8.790094 9.303290 1.781174 0.000000 5.211213 7.182725 6.517455 6.425878 3.467556 3.836298 2.163650 1.106894 4.691598 3.354541 2.165764 5.067570 5.602397 4.130925 2.758499 4.545759 4.152570 6.164133 4.856164 2.743824 5.126885 4.061794 5.098643 8.443137 9.402318 6.900538 2.393206 2.614521 0.000000 4.851740 7.307837 6.615458 6.597337 2.965773 3.636617 2.181024 1.109597 4.362388 3.256045 2.156183 4.980606 5.430977 2.928676 2.856964 4.478023 4.218258 6.227580 4.851496 2.942875 5.235435 4.264015 5.261707 8.645329 9.362272 7.104706 3.071699 2.413094 1.765512 0.000000 2.872803 2.799426 4.104921 11.084338 3.201171 3.172446 4.542795 5.676057 2.175021 4.600846 5.625582 2.210749 1.108466 3.765998 6.979514 5.282482 7.435359 2.939581 6.657859 8.126172 8.847397 9.412292 9.736552 4.146764 4.497366 12.124489 4.626076 4.969982 6.533550 6.146580 0.000000 2.811189 2.479997 4.093636 11.023020 3.303815 3.206484 4.173632 5.435786 2.182179 4.594797 5.505628 2.202697 1.105360 4.455214 6.879236 5.387358 7.424176 2.843623 6.738270 7.964773 8.835490 9.272052 9.663384 3.866774 4.768096 12.015999 3.835465 4.651687 6.056638 6.148163 1.757461 0.000000 2.873813 6.431057 6.488001 9.292882 2.189634 3.509944 2.816608 3.468028 2.745225 4.212459 4.162463 4.289689 3.997404 1.104643 5.341357 5.429648 6.346849 5.714148 6.350634 5.900591 7.581098 7.193372 7.952325 7.877938 8.297717 9.963292 3.799383 2.597717 4.413383 3.137078 4.241203 4.886076 0.000000 4.133732 6.275161 5.687824 7.670072 2.212783 2.854461 2.841119 2.735915 3.476302 2.974412 2.871898 3.975960 4.340945 1.103075 3.854043 4.015094 4.709383 5.232627 4.748161 4.551635 5.902444 5.760480 6.352160 7.612205 7.997194 8.443309 3.862081 3.172620 3.814314 2.365213 4.690395 5.332919 1.799696 0.000000 3.378847 5.335456 5.222911 9.170882 2.211165 2.810662 3.534920 4.060091 2.721008 3.606867 4.103351 3.332332 3.315096 1.104929 5.266868 4.495905 5.906814 4.553616 5.544683 6.177412 7.196373 7.399996 7.853633 6.675106 6.872977 10.061319 4.361374 3.820685 5.145668 3.959273 3.299516 4.392037 1.791935 1.781421 0.000000 6.308641 4.078017 2.003349 7.018286 4.226681 2.756261 4.990440 4.766930 5.059228 2.183992 3.449239 2.967447 4.472757 4.746002 3.930397 1.090865 3.443375 2.697059 2.150343 5.364478 4.640347 6.184360 5.879589 4.723119 5.140786 8.322560 5.097952 6.039586 5.463698 5.372245 4.906583 5.106966 5.838359 4.571949 4.647885 0.000000 8.327898 6.469093 4.238446 4.968387 5.967603 4.706339 6.311660 5.485540 7.128320 3.464352 3.958253 5.315591 6.812101 6.266614 3.471774 2.154566 2.187412 5.118513 1.095974 4.648407 2.719710 4.913901 4.115344 6.919507 7.291777 6.389020 6.487192 7.339944 5.929857 5.925604 7.311264 7.447106 7.310980 5.687031 6.353748 2.480292 0.000000 7.056627 8.687941 7.538338 4.639047 5.026617 5.170363 4.055271 2.558304 6.461458 4.182682 2.767302 6.524699 7.304811 5.193679 2.194549 4.937518 3.464201 7.477172 4.666104 1.093778 3.918776 2.142163 3.429178 9.845387 10.660664 4.922791 4.494322 4.437927 2.162444 2.409240 8.128450 7.909197 5.531284 4.442842 6.121900 6.012682 5.616526 0.000000 9.822096 8.766599 6.631758 2.565823 7.357585 6.410799 7.271406 6.022642 8.738047 4.954005 4.697820 7.333673 8.750394 7.517694 3.486985 4.116952 2.190183 7.393610 2.736479 3.919898 1.094685 3.440824 2.156028 9.307012 9.775652 4.028072 7.514071 8.169587 6.156807 6.248174 9.359735 9.397157 8.409275 6.688774 7.846123 4.815179 2.504573 5.013204 0.000000 9.463784 10.526846 9.001491 2.783950 7.304224 7.184576 6.461197 4.937253 8.786789 5.928013 4.680507 8.501129 9.483888 7.356573 3.461523 6.185833 3.937881 9.221874 5.372313 2.157523 3.446779 1.094072 2.202139 11.513900 12.266134 2.580390 6.827450 6.889308 4.523675 4.751028 10.276886 10.102238 7.768922 6.453516 8.162133 7.258594 5.993162 2.451840 4.346456 0.000000 7.123626 2.122108 2.394736 10.907112 6.366906 5.117305 7.227195 7.775349 6.106890 5.636608 6.946385 3.996400 4.703415 7.378833 7.771305 5.241098 7.477546 2.579434 6.254053 9.132859 8.606987 10.058511 9.819958 1.103990 2.188115 12.199609 6.798994 8.143571 8.306061 8.640777 4.891149 4.476978 8.264710 7.795475 7.077460 4.354709 6.315452 9.583414 8.663382 11.084343 0.000000 6.742044 2.053142 3.721520 12.365110 6.643283 5.709065 7.548489 8.405730 5.961528 6.589399 7.857537 4.384615 4.486666 7.690996 8.889774 6.517107 8.822847 3.289476 7.684987 10.204281 10.053995 11.263921 11.194657 1.102120 2.196977 13.597818 7.062304 8.300948 8.948999 9.257017 4.506189 3.954655 8.411664 8.326302 7.346025 5.701895 7.892192 10.498454 10.224616 12.247067 1.810491 0.000000 8.288873 3.443092 4.110562 12.795018 7.872344 6.768313 9.025346 9.673494 7.392856 7.447108 8.851578 5.519488 5.884812 8.566741 9.713353 6.977958 9.341141 4.214511 8.000345 11.127140 10.451062 12.052378 11.741362 2.170827 1.106048 14.148731 8.768222 9.843068 10.366936 10.392560 5.572997 5.748389 9.402088 9.067417 7.966704 5.944425 7.922059 11.592823 10.403740 13.108815 2.551160 2.537200 0.000000 6.898012 2.723434 4.004074 12.752447 6.784014 5.927269 8.065273 8.881108 6.114670 6.871269 8.252995 4.612920 4.635062 7.357256 9.291365 6.685945 9.137391 3.644846 7.884390 10.673944 10.374800 11.727615 11.590764 2.184617 1.103823 14.043922 7.917417 8.759431 9.667155 9.506893 4.094669 4.581885 8.085240 7.991388 6.676750 5.735355 8.008196 11.013436 10.481675 12.750270 3.106011 2.550990 1.790102 0.000000 7.310351 2.798457 2.851530 11.378458 6.560114 5.405656 7.804300 8.327707 6.298339 6.007898 7.432590 4.289573 4.884992 7.086477 8.267763 5.493384 7.884997 3.058704 6.537272 9.693751 9.015831 10.612665 10.305277 2.181380 1.102716 12.729112 7.714168 8.649874 9.110340 8.953774 4.561362 5.065888 7.986721 7.494113 6.441900 4.444428 6.496790 10.184107 8.999410 11.675033 2.511279 3.109413 1.788997 1.796630 0.000000 11.548800 12.236268 10.447736 2.135597 9.277590 9.015997 8.630963 7.090878 10.802612 7.653130 6.592616 10.294845 11.398531 9.134781 5.227124 7.570601 5.150176 10.864711 6.476081 4.219116 4.094707 2.883306 2.789528 13.097557 13.696310 1.107271 9.061975 9.090602 6.823051 6.805183 12.098789 12.092039 9.602194 8.122687 9.795626 8.559472 6.765257 4.716122 4.529857 2.375812 12.591816 13.925156 14.472371 14.241535 12.979334 0.000000 12.755302 12.840488 10.895588 2.046827 10.410699 9.931870 9.805941 8.287971 11.913166 8.491987 7.587144 11.110151 12.339446 10.411888 6.151098 8.164143 5.732673 11.474596 6.915277 5.356587 4.424534 3.965807 3.330599 13.537345 14.141660 1.099744 10.105790 10.385793 7.979237 8.178300 13.061169 12.971604 10.990280 9.429392 11.015673 9.064518 6.964913 6.019482 4.491592 3.674477 12.905630 14.371531 14.815422 14.798315 13.412074 1.803242 0.000000 11.616532 12.036306 10.282822 2.135277 9.385640 9.025534 8.581407 7.083803 10.851702 7.649051 6.586630 10.240072 11.375282 9.541034 5.220511 7.564932 5.144156 10.719216 6.470364 4.215186 4.089747 2.882925 2.786767 12.830278 13.588438 1.107244 8.796209 9.106757 6.601359 7.047578 12.189104 11.929291 10.048910 8.633095 10.273344 8.549772 6.759979 4.715248 4.524764 2.382204 12.234490 13.579525 14.313194 14.210914 12.962542 1.810776 1.803367 0.000000 0.3649888 0.1039861 0.0838205 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 16416 LenP2D= 50898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.40D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 289 289 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1150.47747308855 -1150.63331375275 -0.155840664193 -1150.75657642427 -0.123262671521 -1149.89218933417 0.864387090094 -1150.85753202444 -0.965342690270 -1150.92598285998 -0.068450835538 -1150.93729971598 -0.011316856003 -1150.93769311157 -0.000393395586 -1150.93773917959 -0.000046068022 -1150.93776474277 -0.000025563182 -1150.93800201694 -0.000237274162 -1150.93801729430 -0.000015277365 -1150.93801598340 0.000001310904 -1150.93801748564 -0.000001502239 -1150.93801751183 -0.000000026192 -1150.93801751339 -0.000000001566 -1150.93801751362 -0.000000000227 -1150.93801751367 -0.000000000047 -1150.93801751375 -0.000000000078 -1150.93801751 19 1.146641172646e+03 -7.215978874787e+03 2.652465053311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. 1.03779340e+00 -7.56566435e-02 5.20355363e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033591103 0.071470951 0.010647078 -0.009684812 0.016323406 0.011568153 0.030036613 -0.053678284 -0.035791489 0.008652461 -0.008568821 -0.002181131 -0.007572863 -0.009040223 0.007950193 0.012618316 0.019638924 -0.004226145 -0.001284682 0.008303515 0.007929291 0.005243429 0.010035211 0.003642005 0.035401863 -0.064686353 -0.011040360 -0.010295444 -0.009093600 -0.003700231 0.012933436 0.007406793 0.004253564 -0.015657004 -0.006062771 -0.002965013 -0.010110869 -0.006140204 0.006073662 0.005893323 0.004979221 -0.008594689 -0.004288296 0.009357111 0.003045265 -0.015339649 -0.005916971 -0.005494487 0.003671908 -0.014735494 -0.005099750 -0.016749878 0.041030931 0.024257443 0.013196771 -0.004300073 0.000089610 -0.016439745 0.010374817 0.001254693 -0.015085556 0.002682867 -0.001528714 0.011805217 -0.007617076 -0.001250862 0.000433863 -0.001227034 -0.000736912 -0.001279355 -0.001154593 0.010279976 -0.002995689 -0.004873515 -0.009238110 0.003572218 -0.012722953 -0.005015973 -0.000127716 -0.001575666 -0.001689578 0.000263273 -0.000908347 -0.000455729 -0.001383031 0.000999213 -0.002852166 0.000177829 -0.001032044 0.002273968 -0.001139720 0.001837207 -0.000969879 0.001140973 0.002342253 -0.002559457 -0.001643242 0.004718473 0.001576248 0.004358924 -0.001094251 -0.001108813 -0.003299799 -0.002651669 -0.003147293 0.003907422 0.002569075 0.002246644 0.000594051 -0.003751603 -0.002131153 0.000820999 0.001480282 0.000217286 0.002213666 -0.003259504 -0.001029211 0.004098697 0.003535503 0.002408560 -0.001813236 -0.002230637 0.000146080 -0.000728977 -0.007323476 -0.001374045 -0.002231126 -0.005182725 0.002728891 -0.003546584 0.003798235 0.002219159 0.002170164 -0.000764599 -0.000463140 0.004289662 0.008264347 -0.001366036 0.006292548 0.004430067 0.003114951 0.002500750 0.004014086 0.008087643 0.071470951 0.013168925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1150.95706529067 -1150.95711249395 -0.000047203285 -1150.95711938871 -0.000006894763 -1150.95724955547 -0.000130166754 -1150.95725702807 -0.000007472607 -1150.95724987549 0.000007152582 -1150.95725876163 -0.000008886133 -1150.95725907403 -0.000000312402 -1150.95725907635 -0.000000002325 -1150.95725907688 -0.000000000524 -1150.95725907695 -0.000000000076 -1150.95725907696 -0.000000000003 -1150.95725908 12 1.145307280326e+03 -7.149458473499e+03 2.620006589924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798818 -18.798700 -18.760802 -18.754734 -10.026242 -9.988573 -9.971374 -9.957184 -9.952723 -9.936391 -9.928476 -9.927551 -9.925725 -9.921241 -9.920304 -9.917153 -9.916753 -9.915720 -9.910178 -9.909360 -9.906450 -9.903731 -9.899185 -9.896798 -9.893886 -9.892012 -0.998401 -0.974286 -0.956535 -0.920959 -0.810947 -0.792550 -0.753296 -0.735722 -0.711726 -0.696395 -0.691241 -0.678576 -0.653747 -0.647974 -0.627575 -0.618633 -0.589163 -0.571662 -0.561977 -0.558414 -0.529145 -0.509702 -0.492957 -0.482135 -0.467644 -0.458097 -0.456122 -0.431030 -0.428221 -0.423105 -0.421035 -0.418939 -0.412427 -0.408633 -0.397186 -0.391931 -0.388947 -0.387498 -0.381861 -0.370668 -0.369375 -0.362951 -0.358448 -0.356746 -0.350279 -0.348105 -0.343939 -0.342383 -0.338077 -0.327932 -0.324603 -0.320547 -0.312927 -0.308997 -0.302614 -0.296048 -0.291833 -0.285970 -0.278823 -0.270291 -0.256006 -0.250766 -0.226364 -0.223313 -0.209382 -0.199354 -0.183295 -0.099243 -0.071069 -0.065832 -0.030697 -0.008684 0.024745 0.037384 0.056616 0.065707 0.075212 0.084511 0.086254 0.093772 0.100845 0.105886 0.109671 0.110254 0.116937 0.124190 0.131087 0.135794 0.138860 0.143651 0.146939 0.149416 0.152846 0.155688 0.159055 0.162794 0.164066 0.168522 0.172140 0.177929 0.180195 0.186050 0.188388 0.191073 0.194654 0.199840 0.203573 0.204588 0.209375 0.215743 0.223085 0.225190 0.227610 0.232883 0.238414 0.243789 0.247205 0.252610 0.262240 0.269999 0.273158 0.278629 0.279297 0.283140 0.286878 0.291921 0.295954 0.298490 0.300160 0.305943 0.315873 0.317235 0.320126 0.324317 0.327714 0.340010 0.348086 0.349064 0.357748 0.360576 0.366078 0.367792 0.371071 0.377107 0.381306 0.387687 0.390779 0.396343 0.402274 0.404712 0.412473 0.418585 0.422435 0.427606 0.431004 0.440174 0.444837 0.450352 0.454899 0.463957 0.472894 0.478602 0.491773 0.492962 0.502004 0.503641 0.508532 0.514899 0.521361 0.531445 0.533978 0.556622 0.564824 0.574013 0.583991 0.590848 0.596411 0.611430 0.615224 0.630002 0.642883 0.651646 0.667020 0.681284 0.690976 0.704965 0.720410 0.729146 0.740443 0.751792 0.762047 0.782863 0.791024 0.805224 0.824929 0.834747 0.843129 0.852098 0.864855 0.867464 0.881676 0.887955 0.892861 0.913480 0.916002 0.936020 0.949812 0.959490 0.963999 0.967492 0.970603 0.984795 0.996527 1.005437 1.024144 1.035243 1.038600 1.041763 1.059232 1.076314 1.084861 1.086155 1.095694 1.099141 1.109659 1.112313 1.125739 1.130388 1.147753 1.148085 1.162055 1.184030 1.202657 1.213286 1.220161 1.237306 1.268891 1.284061 1.308263 1.322246 1.336169 1.349417 1.364191 1.387498 1.441124 1.454245 1.471377 1.536828 1.725701 1.732332 1.781123 1.787150 22.282245 22.444307 22.491150 22.493109 22.506447 22.515144 22.562790 22.567187 22.604318 22.613096 22.618799 22.627258 22.662184 22.669755 22.695812 22.716913 22.720307 22.735739 22.776421 22.788705 22.810137 22.826640 41.520535 41.552953 41.560231 41.574524 29.116449 29.115915 29.116561 29.116644 15.955785 15.954711 15.956468 15.958306 15.959609 15.953431 15.953659 15.955775 15.953898 15.953530 15.953205 15.952531 15.953884 15.953944 15.956129 15.954169 15.956563 15.952665 15.953328 15.956005 15.952701 15.956857 2.471102 2.540842 2.647909 2.807632 1.448776 1.500596 1.532184 1.466029 1.555727 1.541237 1.666625 1.545691 1.565702 1.631109 1.667061 1.523040 1.504766 1.523679 1.466885 1.549118 1.491080 1.637761 1.444851 1.601361 1.422264 1.504418 1.380927 1.225104 1.574493 1.092468 1.280079 1.160352 1.549286 1.168539 1.483686 1.440883 1.568121 1.339091 1.401368 1.317053 1.204860 1.794004 1.242577 1.425555 1.184272 1.258645 1.348467 1.431052 1.313395 1.509770 1.433232 1.230009 1.599475 1.509363 1.603866 1.441141 1.773258 1.990122 1.557191 1.469000 1.281375 2.269817 2.124381 1.786928 1.349438 2.279587 1.531245 1.721977 1.909305 1.572546 1.760141 1.482653 1.910532 1.913209 2.150141 1.782074 1.162022 1.197963 1.250418 1.184266 1.232173 1.156508 1.348874 1.358889 1.198391 1.390944 1.303683 1.294616 1.430723 1.475988 1.403298 1.315814 1.126804 1.380424 1.018332 1.202767 1.357074 1.466686 1.318541 1.411409 1.516617 1.173760 1.666026 1.412514 1.355486 1.518650 1.649668 1.749570 1.648314 1.343205 1.444136 1.110788 1.745769 1.459937 1.534323 1.522969 1.527704 1.383367 1.588627 1.433942 1.619099 1.504711 1.685815 1.883650 1.741888 1.424760 1.730360 1.676253 1.430963 1.467500 1.662365 1.619365 1.576959 2.133632 1.662696 1.742448 1.716764 1.741277 1.940753 1.744002 2.299061 1.827333 2.089936 1.737778 1.705578 1.703420 1.823017 2.012171 1.932565 2.060193 1.953446 2.176871 2.315380 2.106736 2.296516 2.136255 2.222082 2.139478 1.945833 1.781377 1.850844 1.988450 2.225902 2.323113 2.444732 2.000420 2.006358 1.860263 1.949906 2.045557 2.610548 2.366787 2.164422 2.369634 2.140233 2.398600 2.350342 2.183573 2.245780 2.791845 2.593170 1.959211 2.123291 3.016913 2.195806 2.259737 2.348023 2.433068 2.420181 2.424114 2.524028 2.762391 2.493922 2.480626 2.378253 2.672351 2.531982 2.738249 2.439244 2.702124 2.927243 2.842789 2.592820 2.608354 2.662674 2.934517 2.937566 2.729645 2.734020 2.913070 2.881820 2.772094 2.798895 2.911466 2.824673 2.832752 2.525678 2.885777 2.845181 2.681891 2.720064 2.639070 2.632362 2.832105 2.918831 2.861059 2.752501 2.760834 2.705471 2.789615 2.843559 2.740284 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85912 0.97940 0.85356 1.29342 1.11257 0.96237 0.39136 0.24635 0.34561 1.13242 0.85927 0.94993 0.90729 1.05780 1.11556 1.23580 0.24694 0.32183 0.45671 1.13251 0.85917 0.97059 0.87024 1.21022 1.11993 1.05267 0.38744 0.27531 0.39624 1.13233 0.85936 0.94553 0.90073 0.95628 1.17517 1.29764 0.14866 0.37663 0.46908 1.17430 0.81380 0.71859 0.59057 0.87724 0.86512 0.86319 0.00537 0.01595 0.01905 1.17446 0.81358 0.75234 0.50361 0.92438 0.90145 0.72527 -0.12339 -0.07596 0.19294 1.17428 0.81412 0.72007 0.66831 0.85014 0.92120 0.89224 0.06150 0.23690 0.17484 1.17422 0.81412 0.71825 0.66695 0.88982 0.87408 0.92190 0.15392 0.14321 0.21123 1.17470 0.81368 0.79351 0.37836 0.91658 0.87938 0.63745 0.11460 0.05987 0.16358 1.17431 0.81374 0.74528 0.49775 0.89269 0.91525 0.80460 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1.17447 0.81396 0.77490 0.33267 0.79613 0.91852 0.81368 -0.07412 -0.05707 0.18183 1.17444 0.81419 0.75103 0.60023 0.92158 0.72835 0.92373 0.13503 0.08182 0.12319 1.17423 0.81439 0.72802 0.67412 0.92494 0.91570 0.87617 0.21682 0.20083 0.14214 1.17435 0.81432 0.74848 0.68739 0.78289 0.89745 0.95482 0.12103 0.17247 0.18291 0.51342 0.25390 0.51159 0.23926 0.51225 0.25301 0.51143 0.25091 0.50243 0.23152 0.50142 0.21781 0.50847 0.24648 0.51111 0.24227 0.51012 0.26133 0.50573 0.18576 0.51574 0.24322 0.51946 0.23380 0.51128 0.22170 0.51574 0.24244 0.51002 0.25586 0.51608 0.26291 0.50720 0.27623 0.50880 0.26607 0.50852 0.24143 0.51193 0.26666 0.51273 0.23917 0.51186 0.26615 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 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.176293 -0.283553 -0.274306 -0.261413 0.056827 0.211307 -0.513589 -0.567693 0.068290 0.186591 0.142906 0.032409 -0.602240 -0.758269 0.189712 -0.396127 0.458110 0.149540 -0.528099 -0.381912 -0.594516 -0.390447 0.325044 -0.253596 -0.667356 -0.536105 0.232678 0.249148 0.234739 0.237662 0.266050 0.280767 0.245050 0.246614 0.228546 0.308518 0.241044 0.246740 0.267015 0.241820 0.234123 0.221014 0.216573 0.225125 0.250051 0.221405 0.248110 0.221986 0.00000 1.18355831e+00 6.27981300e-02 9.94175550e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0083 0.1596 0.2527 3.0231 -120.0623 -157.6494 -151.7806 26.8819 4.2375 -0.3133 23.1018 -14.4853 -8.6165 26.8819 4.2375 -0.3133 207.5378 -58.3818 7.5339 39.3541 -60.8042 28.8443 -13.8252 5.9316 -1.4237 18.5211 -9829.4316 -3595.1795 -484.7709 630.2212 122.4268 216.4172 -34.9638 -24.1296 -25.9795 -2712.1493 -2132.3684 -643.6355 -61.5802 -22.0251 -41.3742 0 -1150.9572591 5.762E-9 2.439E-5 17.1756119,-10.7694703,-6.4061416,19.9860141,3.1504549,-0.2329387 C01 [X(C22H22O4)] 1.1835583 0.0627981 0.0994176 @ 0.000043983 -0.000102331 0.000008145 0.000080395 -0.000018477 -0.000038740 -0.000043362 0.000029259 -0.000005637 -0.000005219 0.000008295 -0.000002680 -0.000049760 -0.000013229 0.000065412 0.000053441 0.000006917 0.000008983 0.000059218 -0.000003476 -0.000004466 -0.000024766 0.000003073 0.000009366 -0.000024977 0.000101067 -0.000033214 -0.000051258 0.000036410 -0.000015666 0.000009813 -0.000017997 -0.000003843 0.000025318 -0.000063914 -0.000027161 -0.000004629 0.000075346 0.000033929 0.000012934 0.000024251 -0.000038816 0.000000964 0.000001463 0.000002584 0.000025841 -0.000013606 0.000017646 0.000002930 0.000000457 -0.000001116 -0.000072014 0.000005869 0.000054327 -0.000015168 0.000007382 -0.000008661 0.000009618 -0.000015997 -0.000007064 0.000000253 -0.000017485 -0.000010693 0.000020299 -0.000001662 0.000002533 -0.000015599 0.000004460 -0.000002358 -0.000012882 -0.000012565 0.000009867 -0.000018982 0.000000090 0.000037112 -0.000004998 0.000001241 -0.000001561 -0.000004505 -0.000000858 0.000003528 -0.000001988 0.000001703 0.000009452 0.000012541 -0.000007163 0.000000817 -0.000003800 0.000004742 0.000003691 0.000007771 -0.000002042 -0.000007429 -0.000001348 -0.000011721 -0.000005181 0.000000411 -0.000002712 0.000011786 -0.000009649 -0.000004115 0.000007078 -0.000001282 0.000005068 0.000008222 -0.000001195 0.000001592 -0.000012378 -0.000007239 -0.000001626 0.000004464 -0.000002867 -0.000004614 0.000001638 -0.000000888 0.000004160 -0.000003630 0.000000400 -0.000010159 -0.000005812 0.000004710 0.000002209 -0.000010425 0.000003192 0.000013899 -0.000003382 0.000001500 0.000008567 -0.000022553 -0.000000586 0.000007127 -0.000004189 -0.000000383 0.000007667 -0.000004941 -0.000001724 -0.000014470 -0.000003301 0.000004556 -0.000007198 -0.000005120 0.000000979 -0.000014898 -0.000010561 328.2329999999998 AuxInfo=1/0/N:25,14,26,24,19,22,16,20,8,7,21,13,17,23,15,11,10,12,9,6,18,5,1,3,4,2/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:48O1OO1OCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s5;s6;s8s10;s6;s9s12;s5;s11;s10;s15;s2s3s12;s16s17;s15;s17;s20;s4s21s22;s2;s24;s4;s7;s7;s8;s8;s13;s13;s14;s14;s14;s16;s19;s20;s21;s22;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000287629 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:25,14,26,24,19,22,16,20,8,7,21,13,17,23,15,11,10,12,9,6,18,5,1,3,4,2/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:48O1OO1OCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s5;s6;s8s10;s6;s9s12;s5;s11;s10;s15;s2s3s12;s16s17;s15;s17;s20;s4s21s22;s2;s24;s4;s7;s7;s8;s8;s13;s13;s14;s14;s14;s16;s19;s20;s21;s22;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9814.inp" -scrdir="/scratch/" chk=000287629-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 000287629 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000047 0.085316 0.022953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.399449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2233.1873967487 304 712 304 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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 0 328.2329999999998 AuxInfo=1/0/N:25,14,26,24,19,22,16,20,8,7,21,13,17,23,15,11,10,12,9,6,18,5,1,3,4,2/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:48O1OO1OCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s5;s6;s8s10;s6;s9s12;s5;s11;s10;s15;s2s3s12;s16s17;s15;s17;s20;s4s21s22;s2;s24;s4;s7;s7;s8;s8;s13;s13;s14;s14;s14;s16;s19;s20;s21;s22;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.090439 0.000000 6.097020 2.327013 0.000000 10.958381 10.815030 8.858966 0.000000 2.480091 4.667889 4.657498 8.557115 0.000000 3.640437 3.714886 3.205970 7.968503 1.534258 0.000000 3.071971 5.697761 5.585913 8.080600 1.547213 2.508158 0.000000 4.542095 6.526275 5.858841 6.602044 2.534677 2.967836 1.540145 0.000000 1.254203 4.136883 4.889514 10.044851 1.538682 2.428130 2.558780 3.912074 0.000000 4.942289 4.702982 3.457165 6.509908 2.553283 1.477965 2.941160 2.587853 3.803461 0.000000 5.274835 5.991942 4.839966 5.714718 2.882942 2.505991 2.579694 1.527981 4.340950 1.425272 0.000000 3.629095 2.359392 2.481699 9.110617 2.401860 1.394406 3.532425 4.280157 2.408826 2.643626 3.839763 0.000000 2.482088 2.657387 3.778835 10.380206 2.487989 2.418593 3.659377 4.829491 1.523477 3.880255 4.830590 1.525960 0.000000 3.098354 5.660799 5.478078 8.617358 1.559691 2.564453 2.572988 3.067713 2.497844 3.223672 3.390116 3.433509 3.466712 0.000000 6.702437 7.109081 5.613901 4.270925 4.307197 3.830996 3.899855 2.546703 5.782116 2.482441 1.444551 5.099463 6.215610 4.602667 0.000000 6.184824 4.801234 2.931938 6.120863 3.876540 2.553582 4.383092 3.896101 4.977777 1.444937 2.471182 3.249206 4.709960 4.367817 2.839754 0.000000 7.661453 7.162624 5.297583 3.701721 5.203742 4.360714 5.086589 3.890416 6.610425 2.883690 2.511120 5.431819 6.756822 5.466067 1.451105 2.454528 0.000000 4.956283 1.412899 1.261277 9.441812 3.858478 2.611855 4.884144 5.463941 3.798162 3.386362 4.738456 1.477858 2.566254 4.802952 5.781454 3.392421 5.775614 0.000000 7.399553 6.092155 4.046329 4.869691 4.993698 3.826239 5.246302 4.389590 6.233538 2.472792 2.862291 4.627090 6.076227 5.334936 2.479119 1.385971 1.434631 4.697064 0.000000 7.437704 8.427326 7.026334 3.756309 5.196510 5.029685 4.459275 2.932943 6.682603 3.812494 2.524447 6.353895 7.329842 5.374602 1.435251 4.273740 2.464426 7.138252 3.772391 0.000000 9.039568 8.480389 6.498032 2.377985 6.582949 5.784594 6.361480 5.038655 8.015181 4.307761 3.811509 6.839529 8.179701 6.751482 2.492635 3.758573 1.424100 7.096173 2.492572 2.825323 0.000000 8.829718 9.550602 7.951263 2.502775 6.557514 6.284348 5.855215 4.329170 8.053523 4.960451 3.806622 7.571260 8.636739 6.658674 2.478203 5.119606 2.843833 8.222424 4.278320 1.397017 2.453077 0.000000 9.557492 9.574023 7.719692 1.402354 7.161011 6.605210 6.686770 5.219729 8.648021 5.161423 4.314930 7.782589 9.015201 7.267023 2.870513 4.909971 2.455466 8.203585 3.772693 2.447450 1.400815 1.432345 0.000000 6.554765 1.492801 2.729875 11.514785 6.115078 5.034338 7.108709 7.833725 5.628366 5.812334 7.146754 3.746371 4.138503 7.066239 8.119987 5.606114 7.960036 2.466575 6.758872 9.480304 9.176234 10.500763 10.362478 0.000000 7.231906 2.489554 3.311228 12.104423 6.797558 5.737601 7.991108 8.671239 6.318077 6.498825 7.903056 4.472468 4.820346 7.471392 8.834551 6.142292 8.558918 3.241120 7.257143 10.240496 9.737289 11.222017 10.992475 1.531858 0.000000 11.711853 12.011583 10.153808 1.465516 9.396791 8.987001 8.746556 7.223003 10.900062 7.572253 6.591352 10.202649 11.384078 9.412652 5.171481 7.367459 4.913464 10.651230 6.193307 4.290294 3.719975 2.893941 2.458998 12.783591 13.427678 0.000000 3.261507 5.376397 5.422952 8.377755 2.173237 2.728281 1.107183 2.179867 2.753838 3.212875 2.997468 3.486837 3.600657 3.520033 4.265209 4.566991 5.369680 4.690062 5.458508 4.855714 6.639262 6.214342 7.000056 6.731889 7.784700 9.060773 0.000000 2.868026 6.482039 6.588673 8.767998 2.184490 3.472046 1.105124 2.191677 2.820589 3.991410 3.509702 4.382254 4.186992 2.806255 4.721737 5.435998 6.002322 5.795821 6.264378 5.045347 7.212526 6.422141 7.396443 7.934313 8.790094 9.303290 1.781174 0.000000 5.211213 7.182725 6.517454 6.425879 3.467556 3.836298 2.163649 1.106894 4.691597 3.354542 2.165764 5.067570 5.602396 4.130925 2.758500 4.545759 4.152570 6.164132 4.856165 2.743825 5.126885 4.061794 5.098644 8.443137 9.402318 6.900539 2.393206 2.614521 0.000000 4.851740 7.307837 6.615458 6.597336 2.965773 3.636617 2.181024 1.109597 4.362388 3.256045 2.156183 4.980605 5.430977 2.928676 2.856963 4.478023 4.218257 6.227580 4.851496 2.942875 5.235435 4.264016 5.261707 8.645329 9.362271 7.104706 3.071699 2.413095 1.765512 0.000000 2.872803 2.799426 4.104921 11.084337 3.201170 3.172446 4.542794 5.676057 2.175020 4.600846 5.625582 2.210749 1.108466 3.765998 6.979514 5.282482 7.435358 2.939581 6.657858 8.126172 8.847397 9.412292 9.736552 4.146764 4.497367 12.124489 4.626076 4.969982 6.533549 6.146580 0.000000 2.811189 2.479997 4.093635 11.023019 3.303815 3.206484 4.173632 5.435786 2.182179 4.594797 5.505628 2.202697 1.105360 4.455215 6.879236 5.387358 7.424175 2.843622 6.738270 7.964773 8.835489 9.272052 9.663383 3.866774 4.768095 12.015998 3.835465 4.651687 6.056638 6.148163 1.757461 0.000000 2.873813 6.431058 6.488001 9.292882 2.189634 3.509945 2.816608 3.468028 2.745226 4.212460 4.162463 4.289689 3.997405 1.104643 5.341358 5.429648 6.346849 5.714148 6.350634 5.900591 7.581098 7.193372 7.952325 7.877938 8.297717 9.963292 3.799383 2.597717 4.413383 3.137078 4.241203 4.886077 0.000000 4.133732 6.275162 5.687824 7.670072 2.212783 2.854461 2.841119 2.735915 3.476303 2.974412 2.871898 3.975960 4.340945 1.103075 3.854043 4.015094 4.709383 5.232626 4.748161 4.551635 5.902444 5.760481 6.352159 7.612205 7.997193 8.443309 3.862081 3.172620 3.814314 2.365213 4.690395 5.332920 1.799696 0.000000 3.378847 5.335456 5.222910 9.170882 2.211165 2.810662 3.534920 4.060091 2.721008 3.606867 4.103351 3.332330 3.315096 1.104930 5.266868 4.495904 5.906813 4.553615 5.544682 6.177412 7.196372 7.399997 7.853632 6.675105 6.872976 10.061318 4.361374 3.820685 5.145667 3.959273 3.299515 4.392036 1.791935 1.781422 0.000000 6.308641 4.078017 2.003349 7.018286 4.226682 2.756261 4.990441 4.766930 5.059228 2.183992 3.449239 2.967447 4.472757 4.746003 3.930398 1.090866 3.443375 2.697058 2.150343 5.364478 4.640347 6.184360 5.879589 4.723119 5.140786 8.322560 5.097952 6.039587 5.463698 5.372245 4.906583 5.106966 5.838359 4.571949 4.647884 0.000000 8.327898 6.469093 4.238446 4.968387 5.967603 4.706339 6.311660 5.485540 7.128319 3.464351 3.958253 5.315590 6.812101 6.266614 3.471774 2.154566 2.187412 5.118512 1.095974 4.648408 2.719710 4.913901 4.115343 6.919507 7.291777 6.389019 6.487192 7.339945 5.929858 5.925604 7.311264 7.447106 7.310980 5.687031 6.353748 2.480292 0.000000 7.056626 8.687941 7.538337 4.639047 5.026616 5.170363 4.055271 2.558303 6.461457 4.182682 2.767302 6.524699 7.304811 5.193678 2.194548 4.937518 3.464201 7.477171 4.666104 1.093778 3.918777 2.142164 3.429178 9.845386 10.660663 4.922791 4.494321 4.437927 2.162445 2.409240 8.128449 7.909197 5.531284 4.442841 6.121900 6.012682 5.616526 0.000000 9.822095 8.766599 6.631758 2.565823 7.357585 6.410799 7.271406 6.022642 8.738047 4.954004 4.697820 7.333672 8.750394 7.517694 3.486985 4.116951 2.190183 7.393609 2.736479 3.919898 1.094685 3.440824 2.156028 9.307012 9.775651 4.028073 7.514071 8.169587 6.156807 6.248174 9.359734 9.397156 8.409275 6.688774 7.846122 4.815179 2.504572 5.013205 0.000000 9.463784 10.526847 9.001491 2.783950 7.304225 7.184576 6.461197 4.937253 8.786789 5.928013 4.680507 8.501128 9.483888 7.356574 3.461522 6.185833 3.937881 9.221874 5.372313 2.157523 3.446779 1.094072 2.202139 11.513900 12.266134 2.580390 6.827450 6.889308 4.523676 4.751028 10.276886 10.102238 7.768922 6.453516 8.162134 7.258595 5.993161 2.451841 4.346457 0.000000 7.123626 2.122108 2.394736 10.907111 6.366906 5.117305 7.227196 7.775349 6.106890 5.636608 6.946386 3.996401 4.703415 7.378833 7.771305 5.241098 7.477545 2.579435 6.254052 9.132860 8.606987 10.058511 9.819958 1.103991 2.188115 12.199609 6.798995 8.143571 8.306061 8.640777 4.891150 4.476978 8.264711 7.795475 7.077460 4.354709 6.315452 9.583414 8.663381 11.084343 0.000000 6.742044 2.053142 3.721520 12.365110 6.643283 5.709065 7.548489 8.405731 5.961527 6.589399 7.857537 4.384616 4.486666 7.690996 8.889774 6.517108 8.822846 3.289477 7.684987 10.204282 10.053995 11.263921 11.194657 1.102120 2.196978 13.597818 7.062304 8.300947 8.948999 9.257018 4.506190 3.954655 8.411665 8.326302 7.346025 5.701895 7.892192 10.498454 10.224615 12.247068 1.810491 0.000000 8.288872 3.443091 4.110562 12.795017 7.872344 6.768313 9.025346 9.673495 7.392856 7.447108 8.851579 5.519489 5.884811 8.566742 9.713353 6.977959 9.341141 4.214512 8.000345 11.127141 10.451062 12.052379 11.741362 2.170827 1.106048 14.148731 8.768222 9.843068 10.366936 10.392560 5.572998 5.748388 9.402088 9.067417 7.966704 5.944425 7.922060 11.592824 10.403740 13.108815 2.551159 2.537200 0.000000 6.898011 2.723433 4.004074 12.752447 6.784015 5.927270 8.065274 8.881108 6.114671 6.871269 8.252996 4.612921 4.635063 7.357256 9.291365 6.685946 9.137390 3.644846 7.884390 10.673944 10.374800 11.727615 11.590764 2.184617 1.103823 14.043922 7.917417 8.759431 9.667155 9.506893 4.094670 4.581885 8.085240 7.991388 6.676750 5.735355 8.008196 11.013436 10.481674 12.750270 3.106011 2.550990 1.790101 0.000000 7.310350 2.798457 2.851530 11.378458 6.560114 5.405656 7.804301 8.327707 6.298339 6.007898 7.432590 4.289573 4.884992 7.086477 8.267764 5.493384 7.884996 3.058705 6.537271 9.693751 9.015831 10.612665 10.305276 2.181380 1.102716 12.729112 7.714168 8.649874 9.110340 8.953774 4.561362 5.065887 7.986721 7.494113 6.441900 4.444428 6.496790 10.184106 8.999409 11.675033 2.511280 3.109414 1.788998 1.796630 0.000000 11.548800 12.236269 10.447736 2.135598 9.277590 9.015997 8.630963 7.090878 10.802612 7.653130 6.592616 10.294845 11.398531 9.134781 5.227124 7.570601 5.150176 10.864711 6.476082 4.219116 4.094708 2.883306 2.789529 13.097557 13.696310 1.107271 9.061975 9.090602 6.823052 6.805183 12.098789 12.092039 9.602194 8.122687 9.795626 8.559472 6.765257 4.716122 4.529857 2.375812 12.591816 13.925157 14.472372 14.241535 12.979334 0.000000 12.755301 12.840488 10.895588 2.046827 10.410699 9.931869 9.805940 8.287970 11.913166 8.491986 7.587143 11.110150 12.339445 10.411888 6.151098 8.164142 5.732673 11.474595 6.915277 5.356587 4.424535 3.965807 3.330599 13.537344 14.141659 1.099744 10.105789 10.385793 7.979237 8.178299 13.061168 12.971603 10.990280 9.429392 11.015673 9.064518 6.964912 6.019482 4.491592 3.674476 12.905630 14.371531 14.815422 14.798315 13.412074 1.803242 0.000000 11.616532 12.036306 10.282822 2.135277 9.385640 9.025533 8.581406 7.083803 10.851702 7.649051 6.586630 10.240072 11.375281 9.541034 5.220510 7.564932 5.144156 10.719215 6.470364 4.215186 4.089747 2.882924 2.786768 12.830278 13.588438 1.107244 8.796209 9.106757 6.601359 7.047578 12.189104 11.929291 10.048909 8.633095 10.273344 8.549772 6.759979 4.715248 4.524764 2.382203 12.234490 13.579525 14.313194 14.210914 12.962542 1.810776 1.803367 0.000000 C22H22O4 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 0 328.2329999999998 AuxInfo=1/0/N:25,14,26,24,19,22,16,20,8,7,21,13,17,23,15,11,10,12,9,6,18,5,1,3,4,2/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:48O1OO1OCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s5;s6;s8s10;s6;s9s12;s5;s11;s10;s15;s2s3s12;s16s17;s15;s17;s20;s4s21s22;s2;s24;s4;s7;s7;s8;s8;s13;s13;s14;s14;s14;s16;s19;s20;s21;s22;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3649888 0.1039861 0.0838205 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= 20100 NPrTT= 102990 LenC2= 16416 LenP2D= 50898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.40D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 289 289 289 289 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1150.51035211669 -1150.65033307406 -0.139980957370 -1150.71219931237 -0.061866238311 -1150.09072916955 0.621470142816 -1150.90760220797 -0.816873038417 -1150.94828906698 -0.040686859016 -1150.95675037093 -0.008461303944 -1150.95710278958 -0.000352418654 -1150.95715669864 -0.000053909062 -1150.95716889552 -0.000012196873 -1150.95730510231 -0.000136206792 -1150.95731757576 -0.000012473455 -1150.95731406829 0.000003507477 -1150.95731790841 -0.000003840123 -1150.95731806835 -0.000000159937 -1150.95731806939 -0.000000001040 -1150.95731806979 -0.000000000404 -1150.95731806970 0.000000000095 -1150.95731806980 -0.000000000100 -1150.95731807 19 1.145306938002e+03 -7.149458006518e+03 2.620006353697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523308 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= 700000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 1.66D+03 3.00D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 4.02D+02 3.59D+00. 144 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.62D+00 1.12D-01. 144 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 6.43D-04 2.21D-03. 97 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.02D-07 1.93D-05. 15 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 8.31D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 3.23D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 690 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 484.044 -7.671 257.641 0.693 -10.752 141.894 917.363 -34.245 522.301 0.612 -43.692 239.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8270.700S 2018-04-15T07:56:29.000+02:00 -18.79882 -18.79870 -18.76080 -18.75474 -10.02625 -9.98857 -9.97138 -9.95718 -9.95273 -9.93639 -9.92848 -9.92756 -9.92573 -9.92124 -9.92031 -9.91716 -9.91676 -9.91573 -9.91018 -9.90936 -9.90646 -9.90373 -9.89919 -9.89680 -9.89389 -9.89201 -0.99840 -0.97429 -0.95654 -0.92096 -0.81095 -0.79256 -0.75330 -0.73573 -0.71173 -0.69640 -0.69124 -0.67858 -0.65375 -0.64798 -0.62758 -0.61863 -0.58916 -0.57166 -0.56198 -0.55842 -0.52915 -0.50971 -0.49296 -0.48214 -0.46765 -0.45810 -0.45612 -0.43103 -0.42822 -0.42311 -0.42104 -0.41894 -0.41243 -0.40863 -0.39719 -0.39193 -0.38895 -0.38750 -0.38186 -0.37067 -0.36938 -0.36295 -0.35845 -0.35675 -0.35028 -0.34810 -0.34394 -0.34238 -0.33808 -0.32793 -0.32460 -0.32055 -0.31293 -0.30900 -0.30261 -0.29605 -0.29183 -0.28597 -0.27882 -0.27029 -0.25601 -0.25077 -0.22637 -0.22332 -0.20938 -0.19936 -0.18329 -0.09924 -0.07107 -0.06583 -0.03070 -0.00869 0.02474 0.03738 0.05661 0.06571 0.07521 0.08451 0.08625 0.09377 0.10084 0.10588 0.10967 0.11024 0.11693 0.12419 0.13108 0.13579 0.13886 0.14364 0.14694 0.14941 0.15285 0.15568 0.15905 0.16279 0.16406 0.16852 0.17214 0.17793 0.18019 0.18604 0.18839 0.19107 0.19465 0.19984 0.20357 0.20458 0.20937 0.21573 0.22308 0.22518 0.22761 0.23288 0.23840 0.24378 0.24720 0.25260 0.26224 0.26999 0.27314 0.27863 0.27929 0.28312 0.28687 0.29191 0.29595 0.29848 0.30015 0.30593 0.31587 0.31723 0.32011 0.32432 0.32770 0.34000 0.34807 0.34906 0.35773 0.36057 0.36608 0.36778 0.37106 0.37710 0.38130 0.38767 0.39075 0.39634 0.40227 0.40471 0.41247 0.41857 0.42242 0.42761 0.43099 0.44016 0.44483 0.45035 0.45489 0.46394 0.47288 0.47859 0.49176 0.49296 0.50200 0.50364 0.50853 0.51490 0.52136 0.53144 0.53397 0.55661 0.56483 0.57402 0.58397 0.59084 0.59641 0.61143 0.61522 0.62999 0.64288 0.65165 0.66702 0.68128 0.69097 0.70496 0.72041 0.72914 0.74044 0.75179 0.76204 0.78287 0.79102 0.80522 0.82492 0.83474 0.84313 0.85210 0.86486 0.86746 0.88167 0.88795 0.89287 0.91348 0.91601 0.93602 0.94981 0.95949 0.96400 0.96749 0.97061 0.98479 0.99653 1.00543 1.02414 1.03524 1.03860 1.04176 1.05923 1.07631 1.08486 1.08615 1.09569 1.09914 1.10966 1.11232 1.12574 1.13039 1.14775 1.14808 1.16204 1.18403 1.20267 1.21328 1.22016 1.23731 1.26890 1.28405 1.30827 1.32225 1.33617 1.34941 1.36419 1.38750 1.44112 1.45424 1.47137 1.53683 1.72570 1.73233 1.78112 1.78715 22.28224 22.44430 22.49115 22.49311 22.50645 22.51514 22.56279 22.56718 22.60431 22.61309 22.61880 22.62726 22.66218 22.66975 22.69581 22.71691 22.72030 22.73573 22.77642 22.78870 22.81013 22.82664 41.52053 41.55295 41.56023 41.57452 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 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.176299 -0.283556 -0.274288 -0.261411 0.056778 0.211265 -0.513664 -0.567641 0.068303 0.186722 0.142890 0.032398 -0.602212 -0.758224 0.189558 -0.396107 0.458087 0.149542 -0.528115 -0.381875 -0.594522 -0.390451 0.325056 -0.253612 -0.667365 -0.536104 0.232708 0.249165 0.234736 0.237669 0.266041 0.280755 0.245048 0.246620 0.228550 0.308497 0.241045 0.246750 0.267021 0.241819 0.234129 0.221024 0.216578 0.225130 0.250057 0.221402 0.248110 0.221991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.176299 -0.283556 -0.274288 -0.261411 0.056778 0.211265 -0.031790 -0.095235 0.068303 0.186722 0.142890 0.032398 -0.055416 -0.038006 0.189558 -0.087611 0.458087 0.149542 -0.287069 -0.135125 -0.327501 -0.148632 0.325056 0.201540 0.024400 0.155399 0.00000 -1.18515423e+00 2.33978501e-02 -9.70604277e-02 4.84043953e+02 -7.67137352e+00 2.57640790e+02 6.93499650e-01 -1.07520294e+01 1.41894111e+02 -0.0008 -0.0005 0.0000 1.5483 4.3247 7.9776 21.4566 31.2693 37.8835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2582 31.2660 37.8515 58.9804 72.4087 81.1066 96.2946 105.4983 114.5840 139.8721 143.4584 180.6437 194.5844 203.9486 210.3143 221.2566 228.4656 242.9820 252.4197 268.0034 282.7053 287.4683 327.5946 338.0489 350.2073 366.1320 377.7087 419.1963 422.8792 430.8082 469.2178 486.3264 515.9987 529.1795 544.3532 552.8885 570.6097 595.7606 616.6783 625.2429 649.6039 690.9009 693.7352 708.5527 736.9622 745.0456 761.9803 783.2453 797.0658 813.9570 817.8646 835.4434 844.3156 882.8975 893.2674 906.7477 908.9887 913.4124 946.3832 950.2357 968.9629 980.8578 998.9049 1007.7708 1017.9561 1027.8524 1056.7144 1075.5086 1093.7468 1099.8903 1100.9750 1110.1574 1135.4734 1145.0644 1151.4028 1165.1125 1173.0369 1176.2715 1192.1988 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