Gaussian 09 GINC-KIMIK2024 CBGUSER 000107342 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.25439999999975 0 1 AuxInfo=1/0/N:11,12,27,28,7,8,25,26,13,15,14,16,17,19,18,20,9,10,21,22,5,6,23,24,3,4,1,2/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.1,26.1/rA:58OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s1s3;s2s4;s23;s24;s25;s26;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6641.inp" -scrdir="/scratch/" chk=000107342.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107342 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 24 25 25 25 26 26 26 27 27 27 28 28 28 21 23 22 24 23 24 6 7 9 29 8 10 30 11 31 32 12 33 34 13 15 14 16 35 36 37 38 39 40 17 41 18 42 19 43 20 44 21 45 22 46 21 47 22 48 25 26 27 49 50 28 51 52 53 54 55 56 57 58 1.361 1.408 1.3611 1.4078 1.2235 1.2236 1.5741 1.5499 1.5289 1.0991 1.55 1.5291 1.0991 1.5265 1.0962 1.0939 1.5265 1.0941 1.0963 1.3948 1.395 1.3948 1.3948 1.0947 1.094 1.0949 1.0949 1.094 1.0946 1.3948 1.0862 1.3948 1.0862 1.3947 1.0865 1.3948 1.0866 1.3949 1.0867 1.3949 1.0865 1.395 1.0866 1.395 1.0866 1.5119 1.512 1.5187 1.0949 1.0949 1.5187 1.0948 1.0949 1.0951 1.0943 1.0951 1.0952 1.0944 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 21 22 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 11 11 31 6 6 6 12 12 33 5 5 13 6 6 14 7 7 7 35 35 36 8 8 8 38 38 39 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18 1 1 3 2 2 4 23 23 23 27 27 49 24 24 24 28 28 51 25 25 25 53 53 54 26 26 26 56 56 57 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 23 24 7 9 29 9 29 29 8 10 30 10 30 30 11 31 32 31 32 32 12 33 34 33 34 34 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112.0498 108.3552 108.369 109.454 109.3864 109.1775 111.0349 110.3891 111.0357 108.245 107.7899 108.2347 111.0326 110.3887 111.0441 108.2393 107.7935 108.2309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 23 23 21 21 24 24 22 22 7 7 7 9 9 9 29 29 29 6 6 6 9 9 9 29 29 29 6 6 7 7 29 29 5 5 5 10 10 10 30 30 30 5 5 8 8 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 9 9 41 41 10 10 42 42 9 9 43 43 10 10 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 1 1 1 3 3 3 2 2 2 4 4 4 23 23 23 49 49 49 50 50 50 24 24 24 51 51 51 52 52 52 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 21 21 23 23 22 22 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 17 19 3 25 18 20 4 26 8 10 30 8 10 30 8 10 30 11 31 32 11 31 32 11 31 32 13 15 13 15 13 15 12 33 34 12 33 34 12 33 34 14 16 14 16 14 16 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 17 41 17 41 19 43 19 43 18 42 18 42 20 44 20 44 21 45 21 45 22 46 22 46 21 47 21 47 22 48 22 48 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 18 27 49 50 27 49 50 28 51 52 28 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 -89.9622 89.9906 0.0816 179.9967 -89.9671 89.9978 0.0837 179.9899 -51.8572 -176.9165 64.9171 -176.9157 58.025 -60.1414 64.9175 -60.1417 -178.3081 174.844 -61.3183 56.6283 -60.0028 63.8348 -178.2186 57.0228 -179.1396 -61.193 62.1943 -117.7911 -64.0855 115.929 -179.8236 0.1909 174.8355 56.6166 -61.3331 -59.9925 -178.2114 63.8389 57.0006 -61.2183 -179.168 62.2126 -117.7683 -64.0833 115.9358 -179.7896 0.2295 -54.8906 66.3822 -174.3189 -179.6043 -58.3316 60.9674 65.7411 -172.9861 -53.6871 -174.3159 66.3915 -54.8899 -53.6869 -172.9795 65.7391 60.9795 -58.3131 -179.5945 179.9984 0.2188 -0.0162 -179.7958 179.9938 -0.0107 0.0084 -179.9961 -179.9887 0.2157 -0.0078 -179.8034 179.9864 -0.016 0.0055 -179.9969 0.0065 -179.932 179.7916 -0.1469 0.0022 -179.9394 179.803 -0.1386 0.009 179.9967 -179.9866 0.0011 0.0022 179.9999 -179.9953 0.0023 179.9637 0.0109 -0.0982 179.9489 179.9704 0.0055 -0.0884 179.9467 -179.9715 -0.0187 0.0409 179.9938 -179.9727 -0.0078 0.0297 179.9946 -179.1169 -58.3271 60.0204 0.7981 121.5878 -120.0646 -179.119 60.0184 -58.3317 0.7871 -120.0755 121.5744 59.8742 179.9265 -60.0338 -60.3245 59.7277 179.7675 -179.9018 -59.8495 60.1902 59.883 179.9263 -60.0335 -179.8922 -59.8489 60.1913 -60.3135 59.7297 179.7699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 348 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 21522 LenP2D= 64271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.21D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00231 0.00277 0.00336 0.00404 0.00412 0.00415 0.00417 0.00495 0.00519 0.00530 0.00609 0.01517 0.01565 0.01581 0.01680 0.01963 0.02136 0.02151 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02162 0.02166 0.02193 0.02206 0.02223 0.02244 0.02393 0.02640 0.03434 0.03453 0.03544 0.03604 0.03832 0.03899 0.04322 0.04696 0.04796 0.04812 0.04911 0.05192 0.05308 0.05483 0.05494 0.05520 0.05580 0.05590 0.05643 0.05646 0.05685 0.05686 0.05806 0.06139 0.08447 0.08634 0.09316 0.09598 0.12268 0.12292 0.13135 0.13219 0.15379 0.15533 0.15911 0.15982 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16010 0.16018 0.16020 0.16029 0.16119 0.16149 0.17644 0.18182 0.18459 0.21220 0.21833 0.21912 0.21943 0.22002 0.22233 0.22422 0.22980 0.23088 0.23771 0.24019 0.24134 0.24911 0.25000 0.25001 0.25010 0.25028 0.25792 0.26163 0.27648 0.28844 0.29507 0.29711 0.29802 0.29982 0.30495 0.30749 0.31016 0.31348 0.31620 0.32238 0.33791 0.33810 0.34095 0.34106 0.34147 0.34175 0.34228 0.34235 0.34242 0.34244 0.34254 0.34254 0.34273 0.34281 0.34289 0.34295 0.34314 0.34355 0.34362 0.34375 0.34533 0.35064 0.35127 0.35207 0.35213 0.35236 0.35256 0.35317 0.35368 0.35632 0.39968 0.42168 0.42226 0.42698 0.42856 0.43893 0.44753 0.46241 0.46459 0.46480 0.46495 0.46507 0.46604 0.46640 0.48126 0.53300 0.62228 0.92339 0.93841 RFO step: Lambda=-8.74536735D-08. 1 2 3 0.00156455 0.00000221 0.00000000 0.00000125 0.00000008 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 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.70706 2.66536 2.70704 2.66534 2.35889 2.35888 2.98667 2.94325 2.89524 2.09848 2.94325 2.89525 2.09848 2.91834 2.09666 2.08950 2.91834 2.08951 2.09666 2.67936 2.67825 2.67936 2.67826 2.09166 2.08625 2.08918 2.08918 2.08624 2.09166 2.66896 2.07280 2.66895 2.07280 2.66313 2.07152 2.66313 2.07152 2.67426 2.06013 2.67425 2.06015 2.66729 2.06762 2.66729 2.06762 2.87464 2.87465 2.90710 2.09134 2.09242 2.90709 2.09243 2.09134 2.08513 2.08647 2.08488 2.08513 2.08647 2.08488 2.18908 2.18889 1.97345 1.92051 1.86898 1.94686 1.86886 1.88039 1.97347 1.92052 1.86895 1.94689 1.86887 1.88037 1.97951 1.91331 1.90231 1.91332 1.89390 1.85739 1.97951 1.90232 1.91330 1.89389 1.91332 1.85739 2.11204 2.11586 2.05526 2.11204 2.11586 2.05526 1.93630 1.94749 1.93363 1.87848 1.88025 1.88510 1.93364 1.94748 1.93630 1.88510 1.88025 1.87848 2.13388 2.08831 2.06098 2.13387 2.08831 2.06098 2.11614 2.08517 2.08183 2.11614 2.08517 2.08183 2.06510 2.11384 2.10424 2.06510 2.11385 2.10424 2.08685 2.11940 2.07693 2.08683 2.11941 2.07694 2.19725 1.97679 2.10913 2.19715 1.97686 2.10916 2.17978 1.89513 2.20828 2.17970 1.89516 2.20832 1.96811 1.88221 1.87933 1.94482 1.94179 1.84155 1.96811 1.87934 1.88221 1.94179 1.94484 1.84153 1.93880 1.92335 1.93862 1.89324 1.87413 1.89408 1.93881 1.92335 1.93862 1.89323 1.87412 1.89408 -0.02306 3.12328 0.00042 -3.13920 -0.02345 3.12299 0.00049 -3.13880 -0.83070 -3.02058 1.22355 -3.02053 1.07277 -0.96628 1.22356 -0.96633 -3.00538 3.13921 -0.99916 1.02739 -0.96840 1.17642 -3.08022 1.08488 -3.05348 -1.02693 1.19839 -1.93542 -1.00652 2.14286 -3.05284 0.09654 3.13916 1.02734 -0.99921 -0.96841 -3.08023 1.17640 1.08487 -1.02696 -3.05351 1.19888 -1.93498 -1.00607 2.14325 -3.05240 0.09692 -0.99570 1.09882 -3.08327 -3.14052 -1.04599 1.05511 1.12084 -3.06782 -0.96672 -3.08327 1.09881 -0.99571 -0.96671 -3.06781 1.12086 1.05512 -1.04599 -3.14051 -3.13298 0.01570 0.00109 -3.13342 3.13257 0.00110 -0.00148 -3.13296 -3.13301 0.01574 0.00112 -3.13332 3.13255 0.00110 -0.00156 -3.13301 -0.00028 -3.14021 3.13434 -0.00560 -0.00024 -3.14018 3.13431 -0.00563 0.00107 -3.13851 3.13256 -0.00702 0.00112 -3.13850 3.13259 -0.00702 -3.13669 -0.00018 0.00325 3.13977 -3.13664 -0.00024 0.00330 3.13970 3.13690 -0.00021 -0.00666 3.13942 3.13682 -0.00019 -0.00670 3.13947 -3.10365 -0.94889 1.03068 0.03996 2.19472 -2.10890 -3.10352 1.03081 -0.94875 0.04043 -2.10843 2.19520 1.05479 -3.12968 -1.03002 -1.06483 1.03389 3.13355 -3.11473 -1.01600 1.08365 1.05506 -3.12940 -1.02974 -3.11445 -1.01573 1.08393 -1.06456 1.03416 3.13382 0.00001 -0.00004 0.00005 -0.00002 0.00002 0.00003 0.00007 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 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-0.00003 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00009 -0.00008 -0.00009 -0.00038 -0.00032 -0.00007 -0.00001 0.00035 0.00026 0.00005 -0.00004 -0.00010 -0.00018 -0.00013 -0.00021 0.00013 0.00008 0.00016 0.00011 0.00001 -0.00017 -0.00005 -0.00023 -0.00001 -0.00026 0.00007 -0.00018 0.00003 0.00000 0.00012 0.00009 -0.00006 0.00000 -0.00001 0.00005 0.00070 0.00008 0.00088 0.00026 0.00062 0.00012 0.00087 0.00037 -0.00065 -0.00010 -0.00061 -0.00006 -0.00053 -0.00009 -0.00058 -0.00014 -0.00037 -0.00043 -0.00036 -0.00057 -0.00063 -0.00055 -0.00036 -0.00033 -0.00042 -0.00063 -0.00059 -0.00069 -0.00058 -0.00057 -0.00060 -0.00055 -0.00054 -0.00056 -0.00055 -0.00054 -0.00056 -0.00064 -0.00062 -0.00065 -0.00062 -0.00061 -0.00064 -0.00061 -0.00060 -0.00063 2.70714 2.66520 2.70717 2.66524 2.35893 2.35893 2.98688 2.94318 2.89524 2.09847 2.94317 2.89526 2.09847 2.91834 2.09667 2.08951 2.91835 2.08951 2.09667 2.67936 2.67830 2.67935 2.67829 2.09167 2.08626 2.08919 2.08919 2.08625 2.09167 2.66902 2.07279 2.66903 2.07279 2.66309 2.07153 2.66309 2.07153 2.67417 2.06014 2.67419 2.06012 2.66729 2.06762 2.66729 2.06762 2.87470 2.87469 2.90717 2.09133 2.09241 2.90717 2.09241 2.09133 2.08513 2.08648 2.08488 2.08513 2.08648 2.08488 2.18899 2.18919 1.97347 1.92050 1.86885 1.94698 1.86888 1.88036 1.97344 1.92042 1.86889 1.94703 1.86889 1.88039 1.97949 1.91334 1.90231 1.91330 1.89391 1.85737 1.97951 1.90231 1.91334 1.89391 1.91331 1.85736 2.11206 2.11586 2.05524 2.11206 2.11586 2.05524 1.93630 1.94748 1.93360 1.87848 1.88027 1.88512 1.93360 1.94747 1.93630 1.88512 1.88027 1.87849 2.13387 2.08843 2.06087 2.13388 2.08841 2.06088 2.11617 2.08509 2.08188 2.11617 2.08509 2.08188 2.06507 2.11379 2.10432 2.06507 2.11377 2.10434 2.08679 2.11948 2.07692 2.08681 2.11946 2.07691 2.19716 1.97679 2.10923 2.19726 1.97672 2.10920 2.17975 1.89514 2.20830 2.17983 1.89512 2.20824 1.96811 1.88222 1.87939 1.94477 1.94175 1.84159 1.96809 1.87938 1.88223 1.94175 1.94479 1.84159 1.93879 1.92328 1.93860 1.89329 1.87416 1.89410 1.93880 1.92329 1.93860 1.89328 1.87415 1.89411 -0.02580 3.12113 0.00034 -3.13947 -0.02619 3.12072 0.00036 -3.13919 -0.83018 -3.02015 1.22404 -3.02018 1.07303 -0.96596 1.22403 -0.96595 -3.00494 3.13937 -0.99901 1.02753 -0.96815 1.17666 -3.07998 1.08518 -3.05320 -1.02665 1.19982 -1.93430 -1.00519 2.14388 -3.05159 0.09748 3.13944 1.02761 -0.99892 -0.96817 -3.08000 1.17666 1.08522 -1.02662 -3.05314 1.19961 -1.93423 -1.00533 2.14402 -3.05178 0.09757 -0.99574 1.09878 -3.08332 -3.14057 -1.04605 1.05504 1.12081 -3.06785 -0.96676 -3.08332 1.09877 -0.99575 -0.96677 -3.06786 1.12080 1.05502 -1.04607 -3.14059 -3.13335 0.01538 0.00102 -3.13343 3.13292 0.00136 -0.00143 -3.13300 -3.13310 0.01556 0.00099 -3.13353 3.13269 0.00118 -0.00139 -3.13290 -0.00026 -3.14038 3.13429 -0.00583 -0.00025 -3.14043 3.13438 -0.00580 0.00110 -3.13851 3.13268 -0.00693 0.00106 -3.13850 3.13258 -0.00697 -3.13599 -0.00011 0.00414 3.14002 -3.13602 -0.00012 0.00417 3.14007 3.13625 -0.00031 -0.00727 3.13935 3.13630 -0.00028 -0.00729 3.13933 -3.10402 -0.94933 1.03032 0.03939 2.19409 -2.10945 -3.10388 1.03048 -0.94917 0.03980 -2.10902 2.19451 1.05420 -3.13025 -1.03062 -1.06538 1.03335 3.13298 -3.11527 -1.01654 1.08309 1.05442 -3.13003 -1.03039 -3.11507 -1.01634 1.08330 -1.06518 1.03356 3.13320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000013 0.006728 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.715101e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 24 25 25 25 26 26 26 27 27 27 28 28 28 21 23 22 24 23 24 6 7 9 29 8 10 30 11 31 32 12 33 34 13 15 14 16 35 36 37 38 39 40 17 41 18 42 19 43 20 44 21 45 22 46 21 47 22 48 25 26 27 49 50 28 51 52 53 54 55 56 57 58 1.4325 1.4104 1.4325 1.4104 1.2483 1.2483 1.5805 1.5575 1.5321 1.1105 1.5575 1.5321 1.1105 1.5443 1.1095 1.1057 1.5443 1.1057 1.1095 1.4179 1.4173 1.4179 1.4173 1.1069 1.104 1.1055 1.1055 1.104 1.1069 1.4124 1.0969 1.4123 1.0969 1.4093 1.0962 1.4093 1.0962 1.4152 1.0902 1.4151 1.0902 1.4115 1.0941 1.4115 1.0941 1.5212 1.5212 1.5384 1.1067 1.1073 1.5384 1.1073 1.1067 1.1034 1.1041 1.1033 1.1034 1.1041 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 21 22 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 11 11 31 6 6 6 12 12 33 5 5 13 6 6 14 7 7 7 35 35 36 8 8 8 38 38 39 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18 1 1 3 2 2 4 23 23 23 27 27 49 24 24 24 28 28 51 25 25 25 53 53 54 26 26 26 56 56 57 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 23 24 7 9 29 9 29 29 8 10 30 10 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 15 15 14 16 16 35 36 37 36 37 37 38 39 40 39 40 40 17 41 41 18 42 42 19 43 43 20 44 44 21 45 45 22 46 46 21 47 47 22 48 48 17 19 19 18 20 20 3 25 25 4 26 26 27 49 50 49 50 50 28 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 125.425 125.4141 113.0706 110.0373 107.0847 111.5471 107.0778 107.7387 113.0714 110.0376 107.0827 111.5486 107.0783 107.7373 113.4174 109.6245 108.9944 109.6252 108.5122 106.4207 113.4176 108.995 109.6242 108.512 109.6249 106.4207 121.0109 121.23 117.7576 121.0108 121.2297 117.758 110.9417 111.5828 110.789 107.6289 107.7302 108.0083 110.7892 111.5823 110.9417 108.0085 107.7301 107.629 122.2623 119.6513 118.0852 122.2619 119.6514 118.0855 121.246 119.4713 119.2803 121.246 119.4712 119.2803 118.3217 121.114 120.5643 118.3213 121.1147 120.5639 119.5679 121.4326 118.9994 119.5667 121.4332 119.0 125.893 113.2619 120.8445 125.8877 113.2657 120.846 124.892 108.583 126.525 124.8877 108.5848 126.5274 112.7646 107.8429 107.6779 111.4301 111.2566 105.5128 112.7643 107.6781 107.8429 111.2565 111.4309 105.5122 111.0853 110.1996 111.0747 108.4747 107.3799 108.5228 111.0855 110.2001 111.0749 108.4743 107.3794 108.5228 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 23 23 21 21 24 24 22 22 7 7 7 9 9 9 29 29 29 6 6 6 9 9 9 29 29 29 6 6 7 7 29 29 5 5 5 10 10 10 30 30 30 5 5 8 8 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 9 9 41 41 10 10 42 42 9 9 43 43 10 10 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 1 1 1 3 3 3 2 2 2 4 4 4 23 23 23 49 49 49 50 50 50 24 24 24 51 51 51 52 52 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 21 21 23 23 22 22 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 17 19 3 25 18 20 4 26 8 10 30 8 10 30 8 10 30 11 31 32 11 31 32 11 31 32 13 15 13 15 13 15 12 33 34 12 33 34 12 33 34 14 16 14 16 14 16 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 17 41 17 41 19 43 19 43 18 42 18 42 20 44 20 44 21 45 21 45 22 46 22 46 21 47 21 47 22 48 22 48 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 18 27 49 50 27 49 50 28 51 52 28 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 -1.3215 178.9506 0.024 -179.8628 -1.3438 178.9342 0.028 -179.84 -47.5954 -173.0666 70.1044 -173.0638 61.4651 -55.3639 70.1046 -55.3666 -172.1955 179.8634 -57.2477 58.8651 -55.4853 67.4037 -176.4835 62.1593 -174.9517 -58.839 68.6628 -110.8912 -57.6692 122.7769 -174.9147 5.5313 179.8607 58.8622 -57.2508 -55.4857 -176.4842 67.4028 62.1583 -58.8402 -174.9532 68.6909 -110.8664 -57.6434 122.7993 -174.8896 5.5531 -57.0497 62.9575 -176.6581 -179.9383 -59.9311 60.4533 64.2196 -175.7732 -55.3888 -176.6582 62.9573 -57.0497 -55.3882 -175.7727 64.2203 60.4537 -59.9308 -179.9378 -179.5064 0.8994 0.0626 -179.5316 179.483 0.0628 -0.085 -179.5052 -179.508 0.9017 0.0643 -179.5261 179.4822 0.063 -0.0891 -179.5083 -0.0159 -179.921 179.5844 -0.3208 -0.014 -179.9189 179.5825 -0.3224 0.0612 -179.8232 179.4825 -0.402 0.064 -179.8226 179.4842 -0.4023 -179.7193 -0.0104 0.1864 179.8953 -179.7162 -0.0137 0.1893 179.8917 179.7313 -0.012 -0.3814 179.8753 179.7267 -0.0109 -0.384 179.8784 -177.826 -54.3677 59.0534 2.2896 125.7479 -120.831 -177.8185 59.0611 -54.3593 2.3163 -120.8041 125.7754 60.4348 -179.3173 -59.0159 -61.0103 59.2376 179.539 -178.4606 -58.2127 62.0887 60.4505 -179.3016 -58.9998 -178.4449 -58.197 62.1048 -60.9949 59.2529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 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-0.04194 0.00553 0.08824 0.12562 0.09559 -0.00214 0.00565 0.00028 -0.00086 -0.00429 -0.00010 0.01754 -0.01668 0.00179 0.00295 0.00004 0.00049 0.00264 0.00215 0.00438 0.00498 0.00192 -0.00245 0.00131 -0.00316 0.00504 0.00607 -0.00210 0.00622 0.00643 -0.00541 -0.00365 -0.00419 0.01025 -0.01497 0.01305 0.00086 0.00251 -0.00276 0.01252 0.01051 0.00898 0.00209 -0.00838 -0.02024 -0.01482 0.01013 -0.01353 0.01349 0.00307 0.02686 -0.08164 0.08914 -0.01556 -0.01413 -0.05957 0.04746 -0.01279 0.01119 0.00524 -0.03398 0.03621 0.02647 0.04714 0.01452 -0.04256 0.00956 -0.01373 0.00054 0.01471 -0.00727 0.00731 -0.01079 -0.00198 -0.00586 -0.01335 -0.00219 0.00170 -0.01069 0.06271 -0.05546 -0.03083 0.01591 -0.03477 0.00603 0.01530 0.00740 0.00783 0.01737 -0.00619 -0.00679 -0.01014 0.00520 -0.01021 -0.01004 -0.01152 -0.01500 0.00022 0.01083 0.00287 -0.00360 -0.00128 0.00036 -0.00332 -0.00250 0.00448 0.00240 0.00220 -0.00432 0.00216 -0.00299 -0.00127 -0.00350 -0.01156 -0.00065 0.01653 0.02244 0.00404 -0.03423 0.00459 0.02354 0.00872 -0.03613 -0.05462 -0.01068 -0.01268 -0.00400 -0.01504 0.01516 -0.00307 0.03387 0.01172 0.03163 0.03475 -0.00974 0.00734 -0.01045 -0.03052 -0.00203 -0.06581 0.08858 -0.02802 -0.04997 0.01343 0.01166 -0.03036 -0.03948 0.00375 0.01838 0.05813 -0.00667 -0.07933 -0.00657 -0.04302 -0.01923 0.02471 0.02238 -0.00194 -0.02416 -0.04407 0.00479 0.01404 -0.02307 0.02755 0.05920 0.01069 0.02721 -0.02408 0.04845 -0.05647 0.08961 0.13029 0.14015 0.04922 -0.05021 -0.02623 -0.06089 0.08615 -0.11078 -0.05122 0.16503 0.07617 0.00172 -0.22800 -0.02385 -0.19948 0.10213 -0.35509 0.11521 0.24828 -0.27832 -0.49748 -0.65837 0.07875 0.19381 -0.37829 -0.02240 0.38569 0.02962 -0.32201 -0.26322 -0.20646 0.04160 -0.02482 0.05597 0.03218 0.07552 -0.26614 0.32624 -0.15510 -0.19190 0.31022 0.25302 0.00465 0.00434 -0.04813 0.22711 0.22139 0.00399 0.03019 0.02613 -0.00687 0.00269 -0.01312 -0.01981 -0.02082 -0.00860 -0.01069 0.00345 -0.00341 0.00818 0.00831 0.00226 -0.00352 0.01244 0.01240 0.00119 0.00263 0.00024 -0.00174 0.00039 -0.00423 -0.00430 0.00003 0.00074 -0.00020 0.00099 0.00096 0.00053 0.00018 -0.00019 -0.00022 -0.00085 -0.00083 0.00002 -0.00002 -0.00013 0.00000 0.00000 -0.00015 -0.00001 0.00044 -0.00004 0.00000 0.00000 -0.00006 0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00024 0.00005 0.00015 0.00003 -0.00005 0.00001 0.00000 0.00005 -0.00003 0.00379 0.00003 0.00000 -0.00134 0.00009 0.00046 0.00158 0.00071 -0.00108 -0.00106 0.00013 0.00058 -0.00157 0.00022 0.00081 0.00297 0.00371 -0.00537 -0.00994 0.01107 0.01018 -0.00349 -0.00492 0.01367 0.01426 0.01024 0.01015 -0.00810 0.00246 0.00208 0.01067 0.01288 0.01419 0.00124 0.01736 0.02876 0.02544 -0.00321 -0.00927 -0.00068 -0.00635 -0.00336 0.02108 -0.02086 -0.00878 -0.01272 0.02730 0.01538 -0.02244 -0.04048 -0.03170 0.02296 0.01459 0.02680 -0.03912 -0.01802 0.07133 -0.06955 0.01894 -0.02780 0.00450 0.06757 0.09762 0.07521 -0.00307 0.00383 -0.00055 -0.00154 -0.00312 -0.00031 0.01442 -0.01323 0.00165 0.00222 0.00325 -0.00292 0.00277 0.00213 0.04364 0.05374 0.03863 -0.00447 0.02432 -0.01710 0.15808 0.21700 -0.04069 0.29139 0.30236 -0.19659 -0.29477 -0.28464 0.28068 -0.32598 0.21823 -0.03986 0.03784 -0.00942 0.13431 0.11990 0.10916 -0.02775 -0.02158 -0.19537 -0.16825 -0.06166 0.00955 0.03873 -0.25231 0.00388 -0.95822 0.90162 -0.12480 -0.02544 -0.62031 0.46847 0.12105 0.33337 0.32869 -0.53346 0.87936 0.78600 0.80352 0.23679 -0.69507 0.14137 -0.13695 -0.04523 0.07186 -0.08897 0.07147 -0.14653 -0.09614 -0.03356 -0.12205 -0.06874 0.00384 -0.01532 0.04468 -0.13381 0.09781 -0.11704 0.02603 0.01330 0.00300 0.00807 -0.05737 0.07960 0.03836 -0.00214 -0.08153 -0.25538 0.15961 0.11599 0.23258 -0.07876 -0.07779 0.18883 -0.15002 0.07345 -0.04290 0.25050 0.22482 0.03708 -0.12818 -0.01947 0.07537 -0.03559 0.27974 0.18063 0.21885 -0.08917 -0.00383 0.11565 -0.18548 0.13167 -0.22260 -0.39625 0.24349 -0.01901 0.01597 -0.29510 -0.37100 -0.08165 0.15416 0.11409 0.06143 0.09671 0.09507 0.16417 0.21197 0.05131 0.00391 0.22216 -0.06901 0.12855 -0.17189 -0.09678 -0.20575 0.31074 -0.13618 -0.17858 -0.00314 0.03799 0.03216 -0.03124 -0.03384 0.03542 0.07906 0.00287 -0.17064 -0.06493 -0.10595 0.04975 -0.16758 -0.16940 -0.04560 -0.00772 -0.14831 0.00395 -0.00779 -0.15651 0.12383 0.12990 0.29966 0.24111 -0.24504 -0.40314 -0.08765 -0.17619 -0.91467 -0.88206 -0.14964 0.12826 0.15008 0.15775 -0.30404 0.34561 0.06523 -0.30575 -0.31218 -0.12787 0.24042 -0.00350 0.16220 -0.28013 0.38302 -0.07103 -0.42162 0.42963 0.96213 1.20749 -0.15987 -0.35196 0.66958 0.03440 -0.85492 0.07778 0.74842 0.39947 0.33109 -0.08051 -0.00329 0.04660 -0.07076 -0.10448 0.18451 -0.23838 0.19705 0.24546 -0.29380 -0.27514 -0.00274 0.00588 0.07099 0.12670 0.13206 -0.04556 -0.05425 -0.07433 0.00654 0.00981 0.00001 0.14332 0.12832 0.07546 0.07555 -0.01045 0.01093 -0.02635 -0.02707 -0.01228 0.02035 -0.08313 -0.08419 -0.00796 -0.01836 -0.00321 0.01542 -0.00510 0.07270 0.07342 0.00035 -0.00867 0.00248 -0.00550 -0.00608 -0.00535 -0.00419 -0.00203 -0.00141 0.00626 0.00553 0.00579 -0.00557 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.5432 0.0000 0.0008 0.5432 -149.1750 -160.2896 -157.3606 -0.0084 0.0011 -8.3366 6.4334 -4.6812 -1.7522 -0.0084 0.0011 -8.3366 54.0078 -0.0555 0.0003 89.8294 0.0126 0.0159 6.4549 -0.0113 -0.0148 6.6050 -8796.7917 -7431.5707 -1130.9314 0.2343 0.0118 -0.3162 -208.0949 0.0147 -21.9179 -2413.8834 -1713.5040 -1371.8504 -40.5942 -0.0432 0.0133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:11,12,27,28,7,8,25,26,13,15,14,16,17,19,18,20,9,10,21,22,5,6,23,24,3,4,1,2/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.1,26.1/rA:58OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s1s3;s2s4;s23;s24;s25;s26;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1673533 0.0917017 0.0654155 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= 314 314 314 315 315 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 20262 LenP2D= 60102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.46D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 310 311 313 313 313 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1231.13835940654 -1231.04755076921 0.090808637324 -1231.52544559360 -0.477894824392 -1231.41692602334 0.108519570267 -1231.74859771646 -0.331671693123 -1231.82548260657 -0.076884890113 -1231.82649005031 -0.001007443738 -1231.82729182888 -0.000801778573 -1231.82731912387 -0.000027294986 -1231.82740689045 -0.000087766578 -1231.82741916564 -0.000012275193 -1231.82741522860 0.000003937044 -1231.82742013779 -0.000004909190 -1231.82742038356 -0.000000245772 -1231.82742039050 -0.000000006937 -1231.82742039119 -0.000000000690 -1231.82742039134 -0.000000000155 -1231.82742039122 0.000000000117 -1231.82742039 18 1.227231286854e+03 -8.107361233364e+03 3.030500669768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13716399e-01 -1.28283773e-05 3.25845539e-04 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 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032371726 -0.022756503 0.002949053 0.032314649 0.022721531 -0.002938472 -0.006538938 0.027505047 0.007579679 -0.006560722 -0.027442986 -0.007563727 -0.002480259 -0.002228542 0.005935700 -0.002473534 0.002358545 -0.005887801 -0.000621246 0.003639267 -0.002831603 -0.000621234 -0.003689202 0.002809774 -0.022392097 0.018619702 -0.003778649 -0.022518649 -0.018662711 0.003649706 0.001772934 -0.005108258 0.001097838 0.001746337 0.005124254 -0.001176092 0.001818871 -0.005721542 0.005842802 0.001822960 0.005712220 -0.005878498 0.003324321 -0.001624366 -0.004495268 0.003380861 0.001621306 0.004568557 -0.001515571 -0.005484900 0.009994935 -0.001520612 0.005427984 -0.009886195 0.006103772 -0.000387660 -0.009882417 0.006040061 0.000305232 0.009915128 -0.038846032 0.020308188 -0.006987156 -0.038841659 -0.020233393 0.006981543 0.021867936 -0.027273030 -0.001888732 0.021972899 0.027229425 0.001840475 0.000307393 0.003105421 0.001200506 0.000287700 -0.003141821 -0.001233959 0.005326896 0.003525608 0.002531860 0.005322013 -0.003489298 -0.002618034 0.001200987 0.004282444 -0.005692874 0.001194417 -0.004311568 0.005684788 0.000580027 -0.002387553 0.007834558 -0.005104438 0.007377155 0.002756357 -0.005049579 -0.007311736 -0.002757732 0.000577303 0.002369826 -0.007791981 0.001148707 0.002520037 -0.006985991 0.005574418 -0.004284310 -0.001214048 -0.006245577 -0.003629685 -0.001097461 -0.006267246 0.003642242 0.001098418 0.005581913 0.004268746 0.001213489 0.001162333 -0.002553725 0.007043526 -0.005175416 0.001128504 0.004102976 -0.005160257 -0.001123600 -0.004069786 -0.002064962 0.004213270 -0.003979129 -0.002048141 -0.004193547 0.003961716 0.003390891 -0.004144603 0.004336033 0.003400497 0.004195369 -0.004420990 0.005760364 -0.001335495 -0.003046314 0.005785595 0.001349809 0.003047543 -0.003912371 -0.008305758 -0.001163103 -0.002232723 -0.006611493 -0.005820443 -0.002223602 0.006625574 0.005858000 -0.003904852 0.008297464 0.001173760 -0.000243858 0.002677282 0.004900458 0.005073008 -0.004440868 0.000213562 0.001766324 0.004865563 -0.001804577 -0.000235907 -0.002665776 -0.004846945 0.005057287 0.004428559 -0.000210830 0.001764080 -0.004901645 0.001826063 0.038846032 0.009488880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1231.85586546138 -1231.85592563424 -0.000060172863 -1231.85592468726 0.000000946979 -1231.85636281509 -0.000438127826 -1231.85636849371 -0.000005678627 -1231.85636356416 0.000004929551 -1231.85637201052 -0.000008446358 -1231.85637211406 -0.000000103545 -1231.85637211744 -0.000000003379 -1231.85637211801 -0.000000000562 -1231.85637211796 0.000000000045 -1231.85637211804 -0.000000000082 -1231.85637212 12 1.225613980124e+03 -7.865903263055e+03 2.910338641949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816622 -18.816618 -18.767975 -18.767974 -10.036749 -10.036749 -9.969846 -9.969837 -9.918477 -9.918473 -9.910608 -9.910597 -9.908673 -9.908612 -9.908036 -9.908033 -9.905824 -9.905810 -9.905442 -9.905437 -9.905425 -9.905417 -9.893831 -9.893828 -9.890909 -9.890907 -9.878883 -9.878882 -1.014888 -1.014872 -0.945298 -0.945295 -0.789010 -0.780633 -0.747226 -0.723254 -0.717834 -0.702098 -0.679854 -0.679548 -0.678221 -0.672637 -0.640660 -0.615922 -0.602724 -0.575129 -0.564588 -0.562111 -0.555294 -0.546237 -0.526604 -0.507954 -0.505531 -0.497244 -0.453103 -0.451727 -0.448959 -0.434653 -0.432615 -0.432583 -0.421683 -0.415084 -0.401912 -0.400968 -0.396612 -0.395538 -0.395009 -0.383945 -0.381313 -0.379555 -0.378805 -0.375968 -0.375583 -0.357895 -0.350821 -0.343997 -0.343927 -0.342218 -0.334338 -0.331186 -0.330911 -0.328323 -0.322018 -0.314435 -0.312677 -0.309318 -0.307558 -0.307161 -0.304590 -0.302128 -0.302002 -0.293869 -0.286608 -0.286309 -0.276571 -0.272135 -0.269128 -0.230752 -0.230632 -0.228844 -0.227766 -0.205850 -0.205088 -0.060125 -0.059481 -0.042703 -0.038093 -0.020663 -0.020153 0.057938 0.059292 0.084094 0.085099 0.086910 0.088839 0.090008 0.094593 0.098833 0.100543 0.109734 0.110799 0.118939 0.121169 0.124385 0.129557 0.135309 0.142406 0.142870 0.155537 0.156354 0.158517 0.158564 0.159743 0.163753 0.163840 0.165295 0.167398 0.167546 0.173390 0.173950 0.175005 0.179805 0.181415 0.183300 0.188887 0.190240 0.190368 0.191683 0.192216 0.197672 0.198132 0.206046 0.207497 0.211964 0.215932 0.223728 0.227969 0.237708 0.242070 0.245651 0.249889 0.257316 0.260834 0.264117 0.264404 0.273411 0.275217 0.275875 0.278069 0.281114 0.283519 0.287776 0.289751 0.300329 0.305948 0.315335 0.318133 0.320805 0.322102 0.325283 0.325882 0.333444 0.337666 0.344686 0.349026 0.351312 0.356302 0.361567 0.368023 0.370477 0.373679 0.381285 0.382628 0.384914 0.388996 0.394434 0.396355 0.402682 0.407771 0.417093 0.418951 0.425978 0.426962 0.433865 0.443690 0.447571 0.455544 0.458145 0.463291 0.465122 0.467901 0.473954 0.482880 0.485700 0.493302 0.508437 0.510418 0.514630 0.516135 0.524714 0.541628 0.551858 0.568151 0.568282 0.575773 0.582999 0.595891 0.609670 0.610854 0.624721 0.632370 0.634246 0.639102 0.651563 0.654025 0.668835 0.683388 0.703076 0.708710 0.716924 0.719039 0.726483 0.745690 0.751020 0.753077 0.771083 0.814239 0.820096 0.820917 0.829167 0.833373 0.882451 0.883602 0.883996 0.893272 0.895836 0.901757 0.913323 0.919009 0.923359 0.930040 0.934870 0.942398 0.958775 0.964773 0.980750 0.994555 1.022206 1.026319 1.036333 1.041455 1.051791 1.064099 1.064310 1.071851 1.075311 1.077727 1.085575 1.087120 1.092379 1.093431 1.100415 1.104878 1.112564 1.115689 1.116856 1.135448 1.166679 1.180540 1.182486 1.202038 1.207795 1.232869 1.248396 1.249234 1.261312 1.265970 1.275253 1.315564 1.322452 1.358947 1.378268 1.388583 1.460027 1.464438 1.486865 1.496945 1.577303 1.662656 1.670787 1.729575 1.730513 22.310856 22.344346 22.384748 22.386709 22.516856 22.540075 22.566058 22.567974 22.573151 22.583802 22.585738 22.590931 22.637169 22.643324 22.643703 22.656868 22.663935 22.670820 22.699713 22.727352 22.728959 22.739829 22.783541 22.799335 41.508459 41.509552 41.535056 41.535792 29.114908 29.114910 29.116752 29.116751 15.957987 15.957988 15.957232 15.957233 15.956425 15.956425 15.954140 15.955134 15.958028 15.956892 15.954009 15.954097 15.954033 15.954063 15.953950 15.954026 15.954503 15.954415 15.957744 15.958138 15.957621 15.957621 15.957174 15.957258 2.513913 2.513939 2.808684 2.808659 1.470145 1.545363 1.457909 1.528610 1.472647 1.449722 1.599432 1.600816 1.583668 1.599492 1.508420 1.642515 1.598003 1.511863 1.424453 1.512540 1.423341 1.536101 1.552181 1.570316 1.396072 1.279160 1.322059 1.496231 1.408727 1.413490 1.156667 1.155190 1.526210 1.716351 1.181452 1.480975 1.692265 1.224196 1.241820 1.337722 1.325271 1.348192 1.362387 1.195962 1.207046 1.120628 1.281474 1.452112 1.478311 1.292459 1.218885 1.302207 1.309621 1.230159 1.342634 1.453601 1.305110 1.436467 1.219672 1.227886 1.629479 1.516335 1.853014 1.545423 1.290025 1.645088 1.363461 1.495184 1.445333 2.327046 2.423023 1.234299 1.146657 1.556995 1.554765 1.998188 2.026641 1.349000 1.422823 1.845689 1.860983 2.151719 2.197015 1.034091 1.346426 1.256446 1.188886 1.240781 1.557932 1.619623 1.275865 1.156249 1.144018 1.513449 1.488414 1.144863 1.116856 1.242217 1.536599 1.330901 1.335081 1.517398 1.453134 1.085746 1.094830 1.176215 1.180563 1.151863 1.153032 1.429488 1.181607 1.260008 1.132082 1.426486 1.303038 1.202144 1.352606 1.053750 1.079739 1.315078 1.352140 1.287392 1.443782 1.044921 1.679624 1.218032 1.418900 1.391509 1.634791 1.427388 1.627130 1.275481 1.586521 1.300674 1.666963 1.408924 1.330210 1.458461 1.442586 1.319489 1.418629 1.448093 1.389415 1.466871 1.499002 1.497040 1.455929 1.458978 1.650368 1.409301 1.325269 1.399025 1.371335 1.568514 1.539910 1.398523 1.677038 1.769797 1.678584 1.514962 1.468301 2.104162 2.169232 2.023432 1.979906 1.986500 2.391630 2.213229 1.700336 1.942138 1.725918 1.964644 1.747849 2.404679 1.718748 2.342948 2.313995 2.092698 1.842383 2.530795 2.108272 2.019897 1.807271 2.040378 2.301817 2.198425 2.071216 2.457485 1.994677 2.509703 2.948848 2.004655 1.960778 1.838815 1.990317 2.164660 2.062635 2.191794 2.423879 2.929555 2.526039 2.520493 2.196241 2.630291 2.429771 2.131762 2.099583 2.524888 2.260465 2.346822 2.686690 2.037270 2.587704 2.156311 2.355437 2.490330 2.335304 2.280320 2.508840 2.635075 2.582975 2.431137 2.561679 2.894953 2.810593 2.693155 2.901865 2.797262 3.013784 2.802434 2.962487 2.922069 2.697392 2.940577 2.955801 3.007068 3.018017 3.006800 2.914173 2.915090 3.040388 2.923139 2.960828 2.949523 2.481295 2.474457 2.993311 2.771896 2.668928 2.685036 2.666908 2.714183 2.626285 2.841108 2.569494 2.676650 2.640999 2.696640 2.581200 2.759227 2.762945 2.836683 2.825810 2.837827 3.007711 2.812187 2.670555 2.873940 2.995816 2.780498 2.735230 2.742567 2.790107 2.839716 2.857653 2.963941 2.979719 2.987546 3.068612 3.297309 4.973019 4.845971 5.346129 5.366331 57.408400 57.404978 57.405308 57.405402 57.415761 57.405814 57.404096 57.404512 57.411350 57.408494 57.407987 57.404456 57.399755 57.378296 57.378995 57.397446 57.389118 57.386404 57.398097 57.382307 57.399690 57.396837 57.384030 57.385509 105.850128 105.850011 105.840905 105.840803 1.225613980124D+03 PT23762.900S Tue Aug 1 16:45:54 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13227 0.85935 0.94377 0.89686 1.02065 1.19581 1.25375 0.15598 0.38161 0.43542 1.13227 0.85935 0.94377 0.89686 1.02066 1.19584 1.25372 0.15594 0.38164 0.43536 1.13252 0.85913 0.97936 0.84628 1.28734 1.07277 1.02698 0.41444 0.20787 0.35286 1.13252 0.85913 0.97936 0.84630 1.28739 1.07268 1.02699 0.41445 0.20793 0.35285 1.17431 0.81393 0.71913 0.66064 0.86423 0.86618 0.89596 0.03910 0.07119 0.14362 1.17431 0.81393 0.71912 0.66065 0.86415 0.86615 0.89595 0.03915 0.07121 0.14355 1.17426 0.81418 0.72382 0.62551 0.88542 0.89171 0.89686 0.15480 0.11414 0.15017 1.17426 0.81418 0.72380 0.62562 0.88541 0.89162 0.89681 0.15487 0.11415 0.15016 1.17436 0.81386 0.75515 0.39562 0.87881 0.82384 0.90062 -0.08506 0.03697 -0.28925 1.17436 0.81386 0.75515 0.39562 0.87886 0.82380 0.90058 -0.08519 0.03703 -0.28905 1.17421 0.81431 0.72469 0.68392 0.92829 0.90580 0.89052 0.22547 0.19511 0.17115 1.17421 0.81431 0.72470 0.68390 0.92832 0.90581 0.89052 0.22552 0.19510 0.17110 1.17431 0.81398 0.74924 0.53611 0.89435 0.83755 0.91373 0.16578 0.15773 0.16401 1.17431 0.81398 0.74923 0.53616 0.89441 0.83750 0.91367 0.16566 0.15778 0.16400 1.17435 0.81398 0.75311 0.54667 0.88489 0.83699 0.91489 0.12486 0.20164 0.18838 1.17435 0.81398 0.75311 0.54669 0.88497 0.83695 0.91486 0.12474 0.20166 0.18837 1.17433 0.81400 0.75045 0.54286 0.88984 0.84623 0.90539 0.08393 0.21996 0.16066 1.17433 0.81400 0.75047 0.54279 0.88992 0.84621 0.90539 0.08383 0.22005 0.16073 1.17434 0.81400 0.75232 0.53176 0.90271 0.83089 0.90566 0.15395 0.15612 0.13418 1.17434 0.81400 0.75232 0.53176 0.90279 0.83084 0.90565 0.15395 0.15616 0.13424 1.17430 0.81396 0.77127 0.29581 0.80809 0.82831 0.95095 -0.00859 0.06587 -0.07347 1.17430 0.81396 0.77127 0.29582 0.80802 0.82839 0.95094 -0.00879 0.06592 -0.07339 1.17465 0.81397 0.80917 0.24843 0.84093 0.87108 0.72965 0.07597 0.07661 0.14202 1.17465 0.81397 0.80917 0.24844 0.84104 0.87096 0.72968 0.07599 0.07665 0.14200 1.17419 0.81420 0.72826 0.61826 0.86680 0.90467 0.93637 0.08361 0.16576 0.19385 1.17419 0.81420 0.72826 0.61826 0.86676 0.90468 0.93638 0.08363 0.16577 0.19380 1.17420 0.81439 0.72601 0.67107 0.88060 0.92317 0.92491 0.15410 0.18033 0.21498 1.17420 0.81439 0.72600 0.67108 0.88063 0.92315 0.92487 0.15414 0.18032 0.21499 0.52262 0.27009 0.52262 0.27012 0.52034 0.27070 0.52194 0.26648 0.52189 0.26657 0.52032 0.27074 0.51551 0.27632 0.51465 0.24820 0.51579 0.26869 0.51580 0.26866 0.51465 0.24818 0.51555 0.27624 0.52176 0.24107 0.52174 0.24114 0.52036 0.24533 0.52035 0.24537 0.51780 0.24303 0.51786 0.24289 0.51700 0.24285 0.51701 0.24281 0.51174 0.24712 0.51148 0.24514 0.51151 0.24511 0.51174 0.24715 0.51280 0.25944 0.51493 0.26873 0.51239 0.25430 0.51277 0.25950 0.51492 0.26875 0.51242 0.25425 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275469 -0.275413 -0.179552 -0.179607 -0.248278 -0.248175 -0.430870 -0.430881 0.595068 0.594981 -0.713454 -0.713493 -0.406790 -0.406704 -0.439743 -0.439659 -0.387655 -0.387713 -0.355938 -0.356047 0.373491 0.373550 0.217510 0.217461 -0.485966 -0.485949 -0.663755 -0.663763 0.207298 0.207255 0.208964 0.211581 0.211542 0.208944 0.208170 0.237152 0.215517 0.215540 0.237174 0.208204 0.237172 0.237127 0.234306 0.234289 0.239168 0.239252 0.240152 0.240181 0.241134 0.243381 0.243379 0.241116 0.227761 0.216344 0.233313 0.227730 0.216329 0.233337 0.00000 -10.03675 -9.96985 -9.96984 -9.91848 -9.91847 -9.91061 -9.91060 -9.90867 -9.90861 -9.90804 -9.90803 -9.90582 -9.90581 -9.90544 -9.90544 -9.90543 -9.90542 -9.89383 -9.89383 -9.89091 -9.89091 -9.87888 -9.87888 -1.01489 -1.01487 -0.94530 -0.94529 -0.78901 -0.78063 -0.74723 -0.72325 -0.71783 -0.70210 -0.67985 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0.22373 0.22797 0.23771 0.24207 0.24565 0.24989 0.25732 0.26083 0.26412 0.26440 0.27341 0.27522 0.27588 0.27807 0.28111 0.28352 0.28778 0.28975 0.30033 0.30595 0.31534 0.31813 0.32080 0.32210 0.32528 0.32588 0.33344 0.33767 0.34469 0.34903 0.35131 0.35630 0.36157 0.36802 0.37048 0.37368 0.38128 0.38263 0.38491 0.38900 0.39443 0.39635 0.40268 0.40777 0.41709 0.41895 0.42598 0.42696 0.43387 0.44369 0.44757 0.45554 0.45815 0.46329 0.46512 0.46790 0.47395 0.48288 0.48570 0.49330 0.50844 0.51042 0.51463 0.51613 0.52471 0.54163 0.55186 0.56815 0.56828 0.57577 0.58300 0.59589 0.60967 0.61085 0.62472 0.63237 0.63425 0.63910 0.65156 0.65402 0.66884 0.68339 0.70308 0.70871 0.71692 0.71904 0.72648 0.74569 0.75102 0.75308 0.77108 0.81424 0.82010 0.82092 0.82917 0.83337 0.88245 0.88360 0.88400 0.89327 0.89584 0.90176 0.91332 0.91901 0.92336 0.93004 0.93487 0.94240 0.95878 0.96477 0.98075 0.99456 1.02221 1.02632 1.03633 1.04146 1.05179 1.06410 1.06431 1.07185 1.07531 1.07773 1.08557 1.08712 1.09238 1.09343 1.10042 1.10488 1.11256 1.11569 1.11686 1.13545 1.16668 1.18054 1.18249 1.20204 1.20780 1.23287 1.24840 1.24923 1.26131 1.26597 1.27525 1.31556 1.32245 1.35895 1.37827 1.38858 1.46003 1.46444 1.48687 1.49695 1.57730 1.66266 1.67079 1.72957 1.73051 22.31086 22.34435 22.38475 22.38671 22.51686 22.54007 22.56606 22.56797 22.57315 22.58380 22.58574 22.59093 22.63717 22.64332 22.64370 22.65687 22.66393 22.67082 22.69971 22.72735 22.72896 22.73983 22.78354 22.79933 41.50846 41.50955 41.53506 41.53579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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0.89060 0.22499 0.18161 0.18679 1.17436 0.81395 0.74687 0.57576 0.89558 0.82901 0.89441 0.16218 0.15877 0.15136 1.17436 0.81395 0.74687 0.57579 0.89568 0.82898 0.89434 0.16210 0.15883 0.15140 1.17439 0.81401 0.75267 0.56110 0.88153 0.83213 0.89924 0.10475 0.20491 0.19956 1.17439 0.81401 0.75267 0.56110 0.88162 0.83210 0.89918 0.10464 0.20495 0.19959 1.17434 0.81403 0.74855 0.56370 0.87066 0.84881 0.90949 0.04248 0.19854 0.18027 1.17434 0.81403 0.74855 0.56371 0.87074 0.84879 0.90943 0.04227 0.19865 0.18029 1.17435 0.81405 0.74923 0.56235 0.90942 0.83005 0.88579 0.16814 0.16515 0.14745 1.17435 0.81405 0.74923 0.56235 0.90952 0.83001 0.88574 0.16807 0.16519 0.14750 1.17446 0.81401 0.77223 0.33490 0.77396 0.81487 0.93761 0.00433 0.07580 -0.04566 1.17446 0.81401 0.77222 0.33490 0.77390 0.81499 0.93758 0.00420 0.07582 -0.04551 1.17471 0.81396 0.80980 0.26479 0.87896 0.75164 0.78481 0.06845 0.12377 0.08250 1.17471 0.81396 0.80980 0.26480 0.87910 0.75156 0.78476 0.06833 0.12381 0.08252 1.17424 0.81421 0.72622 0.64259 0.86116 0.90622 0.91794 0.13740 0.14865 0.15566 1.17424 0.81421 0.72622 0.64260 0.86108 0.90629 0.91796 0.13734 0.14871 0.15566 1.17423 0.81442 0.72484 0.68270 0.91998 0.89722 0.89291 0.20679 0.18629 0.15823 1.17423 0.81442 0.72484 0.68270 0.91996 0.89724 0.89292 0.20676 0.18629 0.15825 0.51734 0.27102 0.51735 0.27104 0.51514 0.28585 0.51703 0.26793 0.51703 0.26793 0.51514 0.28585 0.51058 0.28167 0.51042 0.25164 0.51125 0.27511 0.51125 0.27511 0.51042 0.25163 0.51058 0.28167 0.51664 0.25511 0.51664 0.25511 0.51583 0.24867 0.51583 0.24867 0.50708 0.19491 0.50707 0.19490 0.51209 0.23535 0.51209 0.23534 0.50628 0.24767 0.50607 0.24801 0.50606 0.24800 0.50628 0.24768 0.50911 0.26210 0.51056 0.27343 0.50892 0.26057 0.50911 0.26211 0.51056 0.27342 0.50892 0.26056 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.286558 -0.286527 -0.229644 -0.229676 -0.242073 -0.242055 -0.417156 -0.417188 0.553431 0.553400 -0.709465 -0.709462 -0.402244 -0.402294 -0.424295 -0.424253 -0.350852 -0.350796 -0.405985 -0.406006 0.343491 0.343435 0.246622 0.246665 -0.484295 -0.484301 -0.657603 -0.657607 0.211640 0.211620 0.199010 0.215046 0.215048 0.199002 0.207752 0.237947 0.213642 0.213640 0.237952 0.207754 0.228255 0.228251 0.235497 0.235494 0.298002 0.298032 0.252564 0.252564 0.246044 0.245926 0.245933 0.246040 0.228792 0.216017 0.230507 0.228779 0.216019 0.230521 0.00000 3.41701285e-01 -6.28792964e-05 -3.84214121e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8685 -0.0002 -0.0010 0.8685 -142.8251 -170.5971 -172.4532 -0.0067 -0.0006 10.4505 19.1333 -8.6386 -10.4947 -0.0067 -0.0006 10.4505 69.3044 -0.1017 -0.0376 109.2793 0.0573 -0.0127 -10.7640 0.0109 -0.0502 13.5585 -6982.4686 -12681.9288 -1791.0538 -0.3001 0.2431 -1.0889 1434.0086 0.3790 1282.0495 -2854.4348 -1506.2792 -2746.7923 275.4103 0.1800 -0.2650 0 -1231.8563721 2.824E-9 2.067E-5 14.2251534,-6.4225925,-7.8025609,-0.0050026,-0.0004219,7.7696951 C01 [X(C24H30O4)] 0.3417013 -0.0000629 -0.0003842 @ 0.000007170 -0.000050549 0.000042895 0.000009590 0.000054770 -0.000038130 -0.000016230 0.000000182 0.000020597 -0.000004370 0.000027383 -0.000026452 -0.000027377 -0.000093114 -0.000044200 -0.000030359 0.000094900 0.000047910 0.000010637 0.000029223 -0.000003300 0.000014314 -0.000034169 0.000001033 0.000001391 0.000051253 -0.000020376 -0.000005058 -0.000041134 0.000018297 0.000006180 -0.000009735 -0.000003706 0.000006451 0.000010237 0.000004263 -0.000022693 -0.000006749 0.000002211 -0.000024073 0.000003166 0.000000927 0.000013060 -0.000024519 0.000024117 0.000015674 0.000021148 -0.000023933 0.000020851 -0.000026013 0.000001341 0.000005760 0.000019483 -0.000010677 0.000013744 -0.000015356 -0.000002940 0.000013452 0.000017233 0.000001269 -0.000029842 0.000048964 -0.000014707 -0.000035111 -0.000046224 0.000021638 -0.000007263 0.000037622 -0.000031792 0.000018741 -0.000066255 0.000021202 0.000006290 0.000002139 -0.000045522 -0.000006390 0.000007298 0.000053491 0.000006699 -0.000016561 0.000033098 0.000008021 0.000020582 -0.000036381 0.000004826 0.000002622 0.000006346 0.000001565 -0.000000751 -0.000004747 0.000000561 -0.000003261 0.000005735 -0.000001639 -0.000002761 0.000000859 -0.000000321 0.000002580 -0.000001839 -0.000001045 0.000001922 -0.000004909 0.000003195 0.000001332 -0.000000901 0.000005264 -0.000002116 0.000003128 -0.000005826 0.000001748 0.000005310 -0.000005822 -0.000001567 -0.000005475 0.000004961 0.000002641 -0.000002607 0.000003120 -0.000001247 0.000000684 0.000010350 -0.000006483 0.000009780 0.000011313 0.000002937 -0.000009590 -0.000004480 0.000003719 -0.000002691 -0.000004373 -0.000004568 0.000001134 -0.000001978 0.000005541 0.000005305 -0.000006197 -0.000014993 0.000004026 0.000003615 0.000007712 0.000002526 0.000003313 -0.000007906 -0.000002220 0.000005602 0.000002960 0.000008029 0.000000786 0.000000205 0.000008971 -0.000002471 -0.000002728 -0.000011405 0.000007921 -0.000002155 -0.000008537 -0.000003383 0.000002186 0.000004794 0.000003583 0.000001352 -0.000007173 -0.000000748 0.000004897 -0.000001285 -0.000003255 -0.000002219 -0.000004709 0.000002772 -0.000000962 0.000007368 -0.000000465 -0.000005837 0.000001920 352.25439999999975 AuxInfo=1/0/N:11,12,27,28,7,8,25,26,13,15,14,16,17,19,18,20,9,10,21,22,5,6,23,24,3,4,1,2/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.1,26.1/rA:58OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s1s3;s2s4;s23;s24;s25;s26;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000107342 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.25439999999975 0 1 AuxInfo=1/0/N:11,12,27,28,7,8,25,26,13,15,14,16,17,19,18,20,9,10,21,22,5,6,23,24,3,4,1,2/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.1,26.1/rA:58OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s1s3;s2s4;s23;s24;s25;s26;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31457.inp" -scrdir="/scratch/" chk=000107342-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 000107342 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000468 0.000096 0.063969 0.022715 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.972803e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2498.0942929994 340 792 340 103 103 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 58 58 58 1.00e+00 60 F C24H30O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:11,12,27,28,7,8,25,26,13,15,14,16,17,19,18,20,9,10,21,22,5,6,23,24,3,4,1,2/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.1,26.1/rA:58OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s1s3;s2s4;s23;s24;s25;s26;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1673533 0.0917017 0.0654155 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= 26106 NPrTT= 132006 LenC2= 20262 LenP2D= 60102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.46D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 312 312 312 312 313 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1231.20504819415 -1231.08483414483 0.120214049323 -1231.55590178102 -0.471067636196 -1231.58571661754 -0.029814836516 -1231.82940779907 -0.243691181536 -1231.85332991761 -0.023922118536 -1231.85548484644 -0.002154928825 -1231.85594702664 -0.000462180201 -1231.85598210250 -0.000035075868 -1231.85626086244 -0.000278759931 -1231.85626754311 -0.000006680669 -1231.85626276432 0.000004778788 -1231.85627117722 -0.000008412904 -1231.85627175521 -0.000000577984 -1231.85627176516 -0.000000009954 -1231.85627176557 -0.000000000415 -1231.85627176573 -0.000000000152 -1231.85627176569 0.000000000039 -1231.85627177 18 1.225614464977e+03 -7.865903735953e+03 2.910338706210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 939524096 MDV= 939286563 LenX= 939286563 LenY= 939170522 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523172 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= 630000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 4.62D+02 8.14D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 1.90D+02 2.95D+00. 174 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 6.28D-01 5.29D-02. 174 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 1.80D-04 8.82D-04. 90 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 2.80D-08 1.06D-05. 8 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 5.33D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 5.32D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 797 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.701 -0.012 318.139 -30.929 0.001 217.476 459.918 -0.032 518.933 -123.428 0.006 452.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10986.200S Tue Aug 1 17:31:56 2017 -18.81661 -18.81660 -18.76798 -18.76798 -10.03674 -10.03674 -9.96986 -9.96985 -9.91847 -9.91847 -9.91060 -9.91059 -9.90864 -9.90858 -9.90805 -9.90805 -9.90584 -9.90582 -9.90545 -9.90544 -9.90543 -9.90542 -9.89383 -9.89382 -9.89090 -9.89090 -9.87888 -9.87887 -1.01488 -1.01487 -0.94530 -0.94530 -0.78902 -0.78065 -0.74722 -0.72325 -0.71783 -0.70210 -0.67985 -0.67954 -0.67822 -0.67264 -0.64066 -0.61592 -0.60272 -0.57513 -0.56459 -0.56211 -0.55530 -0.54624 -0.52660 -0.50796 -0.50554 -0.49725 -0.45310 -0.45172 -0.44896 -0.43466 -0.43261 -0.43258 -0.42168 -0.41508 -0.40190 -0.40097 -0.39661 -0.39554 -0.39501 -0.38395 -0.38132 -0.37955 -0.37881 -0.37596 -0.37558 -0.35789 -0.35081 -0.34399 -0.34392 -0.34221 -0.33434 -0.33119 -0.33092 -0.32832 -0.32202 -0.31444 -0.31268 -0.30932 -0.30756 -0.30716 -0.30459 -0.30213 -0.30200 -0.29387 -0.28661 -0.28631 -0.27657 -0.27214 -0.26913 -0.23076 -0.23064 -0.22884 -0.22776 -0.20585 -0.20508 -0.06012 -0.05948 -0.04270 -0.03809 -0.02065 -0.02015 0.05793 0.05928 0.08410 0.08511 0.08691 0.08884 0.09001 0.09460 0.09883 0.10053 0.10974 0.11081 0.11894 0.12118 0.12439 0.12958 0.13530 0.14241 0.14288 0.15554 0.15634 0.15855 0.15856 0.15974 0.16375 0.16384 0.16529 0.16741 0.16754 0.17340 0.17396 0.17503 0.17980 0.18142 0.18330 0.18889 0.19024 0.19037 0.19168 0.19221 0.19767 0.19813 0.20610 0.20749 0.21196 0.21593 0.22374 0.22796 0.23774 0.24206 0.24562 0.24990 0.25728 0.26083 0.26413 0.26440 0.27341 0.27522 0.27587 0.27803 0.28111 0.28354 0.28778 0.28979 0.30031 0.30593 0.31532 0.31815 0.32079 0.32213 0.32528 0.32590 0.33343 0.33765 0.34466 0.34903 0.35132 0.35626 0.36152 0.36797 0.37044 0.37369 0.38127 0.38263 0.38490 0.38903 0.39443 0.39631 0.40268 0.40777 0.41706 0.41894 0.42596 0.42695 0.43386 0.44369 0.44756 0.45554 0.45812 0.46331 0.46508 0.46792 0.47396 0.48290 0.48571 0.49331 0.50846 0.51043 0.51462 0.51613 0.52475 0.54166 0.55189 0.56823 0.56832 0.57580 0.58304 0.59593 0.60970 0.61089 0.62473 0.63236 0.63426 0.63914 0.65148 0.65402 0.66891 0.68339 0.70307 0.70868 0.71693 0.71903 0.72656 0.74572 0.75105 0.75313 0.77115 0.81428 0.82007 0.82088 0.82920 0.83334 0.88245 0.88360 0.88398 0.89327 0.89583 0.90177 0.91334 0.91899 0.92337 0.93004 0.93487 0.94241 0.95879 0.96476 0.98076 0.99459 1.02219 1.02631 1.03632 1.04148 1.05184 1.06410 1.06431 1.07189 1.07532 1.07773 1.08557 1.08712 1.09238 1.09343 1.10042 1.10487 1.11256 1.11570 1.11687 1.13545 1.16668 1.18058 1.18251 1.20200 1.20779 1.23292 1.24840 1.24923 1.26129 1.26597 1.27529 1.31556 1.32246 1.35895 1.37825 1.38856 1.46004 1.46444 1.48688 1.49694 1.57733 1.66267 1.67081 1.72957 1.73051 22.31085 22.34434 22.38475 22.38671 22.51686 22.54007 22.56606 22.56798 22.57315 22.58379 22.58573 22.59093 22.63717 22.64333 22.64371 22.65687 22.66394 22.67083 22.69973 22.72737 22.72896 22.73983 22.78353 22.79933 41.50846 41.50956 41.53506 41.53580 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.286498 -0.286468 -0.229670 -0.229702 -0.241332 -0.241314 -0.417686 -0.417720 0.553757 0.553731 -0.709386 -0.709381 -0.402477 -0.402533 -0.424350 -0.424310 -0.351138 -0.351082 -0.405853 -0.405873 0.343501 0.343445 0.246637 0.246679 -0.484362 -0.484367 -0.657534 -0.657538 0.211444 0.211424 0.199000 0.215072 0.215075 0.198992 0.207720 0.237962 0.213645 0.213642 0.237967 0.207722 0.228246 0.228242 0.235472 0.235470 0.298064 0.298094 0.252534 0.252534 0.246059 0.245930 0.245936 0.246054 0.228770 0.216015 0.230477 0.228757 0.216017 0.230491 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 27 28 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 C C -0.286498 -0.286468 -0.229670 -0.229702 -0.029889 -0.029891 -0.003614 -0.003652 0.553757 0.553731 -0.050059 -0.050050 -0.174231 -0.174290 -0.188878 -0.188840 -0.053074 -0.052988 -0.153319 -0.153339 0.343501 0.343445 0.246637 0.246679 0.007627 0.007624 0.017727 0.017726 0.00000 -9.45051230e-05 -3.41583346e-01 3.61703575e-04 3.02701200e+02 -1.23971517e-02 3.18138687e+02 -3.09290755e+01 1.07311115e-03 2.17476209e+02 -8.0667 -6.4200 -0.0007 0.0003 0.0008 3.4541 8.6273 12.9456 17.7148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3487 12.4173 17.6467 19.3683 27.7642 29.1624 33.5112 50.3754 50.6150 64.8766 67.5528 83.9973 89.0086 106.2978 134.4550 144.7832 157.6821 165.3994 181.4605 182.7865 190.5745 203.1266 222.7240 234.9055 244.6547 258.4173 277.7057 285.5824 312.7249 326.4892 340.4130 347.9326 367.3927 375.3398 410.9354 411.5065 444.9762 451.9330 493.2307 527.5680 531.5661 542.3631 550.4627 576.0274 581.3261 619.9657 620.8520 658.2163 660.9629 710.9438 711.2755 736.4670 737.7300 778.4337 778.8479 790.7181 790.7497 816.5727 837.1613 840.7952 844.9246 848.8412 850.6582 854.8214 856.0108 885.5667 931.1010 959.2061 963.5049 976.8527 977.6679 998.7663 1006.5829 1007.1066 1011.3877 1012.2527 1027.9952 1056.2339 1070.5020 1074.0496 1079.3340 1084.2273 1084.2368 1085.5412 1093.3244 1095.0479 1109.6382 1113.5377 1116.9713 1128.9468 1150.3490 1152.6345 1193.1221 1193.7291 1204.6386 1205.4575 1225.5051 1242.4350 1242.4727 1244.7945 1246.5718 1293.5328 1298.0140 1307.1518 1322.9943 1324.3997 1329.7933 1334.0200 1334.2605 1337.1506 1381.7483 1382.2858 1395.3268 1395.8817 1399.9293 1399.9498 1412.4791 1413.1142 1440.5897 1440.6885 1471.8572 1472.0440 1472.0604 1472.6926 1476.5398 1476.9128 1480.8086 1480.8704 1486.6196 1486.9796 1488.1592 1488.5509 1584.6624 1585.3019 1614.1470 1614.6303 1651.1311 1651.3093 2956.0286 2965.5869 2972.9489 2976.6553 2977.2388 2979.0921 2997.2486 2997.2692 3000.6384 3000.6519 3032.5196 3039.1884 3044.5429 3044.5454 3067.4105 3067.4580 3085.4696 3086.3735 3097.8522 3097.8720 3103.0861 3103.0938 3123.1917 3123.4389 3131.3143 3131.7129 3166.7013 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