Gaussian 09 GINC-KIMIK2062 CBGUSER 000133877 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.2570999999997 0 1 AuxInfo=1/0/N:22,29,13,19,20,16,17,26,27,10,23,24,11,9,18,28,14,25,7,21,8,15,12,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:51OO1O1O1NNC3C3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s7;s8s10;s2s8;s5;s12;s1s3s9;s14;s14;;s16s18;s17s18;s1;s18;s21;s21;s6;s23s25;s24s25;s4s6;s28;s9;s9;s10;s11;s13;s13;s13;s16;s17;s19;s20;s22;s22;s22;s23;s24;s26;s27;s6;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25986.inp" -scrdir="/scratch/" chk=000133877.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000133877 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 13 14 14 16 16 17 17 18 18 18 19 20 21 21 22 22 22 23 23 24 24 25 25 26 27 28 29 29 29 15 21 12 15 28 7 8 13 25 28 48 9 10 11 12 15 30 31 11 32 33 14 34 35 36 16 17 19 37 20 38 19 20 22 39 40 23 24 41 42 43 26 44 27 45 26 27 46 47 29 49 50 51 1.395 1.397 1.2425 1.2238 1.2267 1.3705 1.3442 1.4477 1.3952 1.4013 1.018 1.4774 1.3775 1.3489 1.4786 1.5229 1.0972 1.0944 1.4168 1.0812 1.081 1.4544 1.0928 1.0913 1.0926 1.395 1.3947 1.3949 1.0869 1.3949 1.0859 1.3949 1.395 1.4913 1.0868 1.0868 1.3772 1.3771 1.0945 1.0954 1.0954 1.395 1.0857 1.3948 1.0854 1.3949 1.3949 1.0811 1.0871 1.5082 1.0937 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 8 25 25 28 5 5 9 5 5 11 7 7 7 15 15 30 7 7 11 8 8 10 2 2 8 5 5 5 34 34 35 12 12 16 1 1 3 14 14 19 14 14 20 19 19 20 16 16 18 17 17 18 1 1 23 18 18 18 41 41 42 21 21 26 21 21 27 6 6 26 23 23 25 24 24 25 4 4 6 28 28 28 49 49 50 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 21 8 13 13 28 48 48 9 10 10 11 12 12 15 30 31 30 31 31 11 32 32 10 33 33 8 14 14 34 35 36 35 36 36 16 17 17 3 9 9 19 37 37 20 38 38 20 22 22 18 39 39 18 40 40 23 24 24 41 42 43 42 43 43 26 44 44 27 45 45 26 27 27 25 46 46 25 47 47 6 29 29 49 50 51 50 51 51 112.9792 107.9087 125.2634 126.8278 128.1299 115.2474 116.6228 122.3081 107.8372 129.8547 111.1001 122.9698 125.93 111.5538 109.092 112.1794 107.1401 109.4269 107.2288 107.3729 125.8351 126.7914 105.781 128.3398 125.8617 121.3819 117.4912 121.1217 109.3646 110.6695 108.251 107.1444 110.987 110.4312 119.9711 120.021 120.0079 126.2995 108.6595 125.0409 119.9895 121.2457 118.764 119.9984 122.3539 117.5847 119.9886 120.0285 119.9828 120.0099 119.3166 120.6735 120.0057 119.3467 120.6436 118.707 118.7017 122.5912 110.0713 111.1344 111.165 108.7022 108.6843 106.9821 118.7122 121.2087 120.079 118.705 121.2819 120.0131 119.9841 120.012 120.0039 119.9869 115.7254 124.2877 120.0007 119.2104 120.789 127.441 120.799 111.7598 109.8388 109.812 109.7353 108.8974 109.5454 108.9919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 8 8 13 13 7 7 13 13 7 7 7 8 8 8 28 28 48 48 25 25 48 48 5 5 5 10 10 10 5 5 9 9 5 5 12 12 5 5 11 11 7 7 30 30 31 31 7 7 32 32 2 2 8 8 12 12 17 17 12 12 16 16 14 14 37 37 14 14 38 38 20 20 22 22 19 19 22 22 19 19 19 20 20 20 1 1 24 24 1 1 23 23 21 21 44 44 21 21 45 45 6 6 27 27 6 6 26 26 4 4 4 6 6 6 1 1 1 1 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 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 15 15 21 21 7 7 7 7 8 8 8 8 13 13 13 13 13 13 25 25 25 25 28 28 28 28 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 29 29 3 9 23 24 9 10 9 10 11 12 11 12 34 35 36 34 35 36 26 27 26 27 4 29 4 29 15 30 31 15 30 31 11 32 11 32 10 33 10 33 2 14 2 14 1 3 1 3 1 3 8 33 8 33 16 17 16 17 19 37 19 37 20 38 20 38 18 39 18 39 18 40 18 40 16 39 16 39 17 40 17 40 41 42 43 41 42 43 26 44 26 44 27 45 27 45 25 46 25 46 25 47 25 47 23 46 23 46 24 47 24 47 49 50 51 49 50 51 -0.0892 179.9999 -90.0057 90.0778 179.985 -0.0237 -0.0049 179.9864 0.0351 -179.9552 -179.9751 0.0346 -142.1687 -24.3584 96.7909 37.8433 155.6535 -83.1972 -0.0013 179.9969 -179.9815 0.0167 0.1815 -179.9989 -179.8385 -0.0189 90.0062 -151.8278 -33.1699 -89.983 28.183 146.8409 0.0046 179.7198 179.995 -0.2898 -0.0315 -178.5668 179.9584 1.4231 30.8333 -150.0159 -149.1555 29.9953 -177.4425 2.6452 63.2273 -116.6849 -52.7131 127.3747 0.016 178.5984 -179.6957 -1.1133 29.1019 -150.8146 -150.0809 30.0026 -179.9142 0.4245 0.0023 -179.659 179.9187 2.8775 0.0022 -177.039 -0.001 179.9755 179.6687 -0.3548 -0.0081 -179.2844 177.172 -2.1044 -0.0049 -179.981 -179.9472 0.0766 0.0094 179.2762 179.9518 -0.7814 -90.4548 149.065 30.023 89.6028 -30.8774 -149.9194 -179.9234 0.0241 -0.0103 179.9372 179.925 -0.0146 0.0118 -179.9278 0.0083 179.9766 -179.9398 0.0285 -0.0115 -179.9905 179.9289 -0.0501 179.9898 0.0244 -0.0084 -179.9738 -179.9882 -0.0095 0.01 179.9887 -121.384 -1.6517 118.1326 58.7827 178.515 -61.7006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 16760 LenP2D= 50679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.67D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00020 0.00130 0.00273 0.00500 0.00625 0.00826 0.01102 0.01252 0.01591 0.01697 0.01717 0.01772 0.01815 0.01880 0.01927 0.01977 0.02045 0.02089 0.02101 0.02130 0.02153 0.02155 0.02160 0.02163 0.02171 0.02197 0.02221 0.02268 0.02293 0.02309 0.02350 0.02456 0.02554 0.02865 0.03208 0.03659 0.03926 0.04297 0.04508 0.05683 0.06460 0.06798 0.06968 0.07226 0.07489 0.07548 0.07724 0.09901 0.13320 0.14456 0.15060 0.15732 0.15849 0.15885 0.15914 0.15948 0.15976 0.15988 0.16001 0.16005 0.16018 0.16054 0.16080 0.16112 0.16118 0.16244 0.16281 0.16373 0.16772 0.20719 0.21227 0.21536 0.22035 0.22394 0.22847 0.23010 0.23108 0.23145 0.23556 0.23835 0.24137 0.24389 0.24658 0.24866 0.25016 0.25412 0.25514 0.25867 0.26070 0.29492 0.31019 0.31908 0.33230 0.33492 0.33946 0.34075 0.34108 0.34195 0.34241 0.34280 0.34387 0.34422 0.34503 0.34641 0.34710 0.34919 0.35152 0.35176 0.35192 0.35224 0.35304 0.35333 0.35530 0.35672 0.35875 0.35948 0.36372 0.37200 0.38744 0.39206 0.40237 0.41836 0.42421 0.42814 0.43052 0.43662 0.44107 0.44610 0.44994 0.45404 0.46103 0.46210 0.46401 0.46500 0.46828 0.47214 0.48377 0.49476 0.49821 0.50378 0.53587 0.54681 0.78809 0.84451 0.90457 0.91857 RFO step: Lambda=-1.53401379D-08. 1 2 3 0.00148885 0.00000116 0.00000000 0.00000107 0.00000001 0.00000001 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 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 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 2.64614 2.71005 2.42432 2.36362 2.39261 2.63122 2.67179 2.79436 2.69139 2.64235 1.93183 2.85412 2.66783 2.68370 2.77858 2.89318 2.07938 2.08730 2.68322 2.05729 2.05553 2.84208 2.07348 2.08216 2.08813 2.68646 2.68262 2.65657 2.06946 2.66852 2.06873 2.68844 2.67910 2.86859 2.07315 2.07232 2.66637 2.67277 2.09078 2.08490 2.09060 2.65843 2.06741 2.66250 2.05943 2.68738 2.68282 2.06130 2.07430 2.88590 2.08619 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0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00042 -0.00039 -0.00043 -0.00047 -0.00045 -0.00048 -0.00008 -0.00004 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00000 -0.00005 0.00005 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00007 -0.00003 -0.00013 0.00002 0.00000 0.00005 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00008 -0.00001 -0.00007 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00006 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00018 0.00002 -0.00014 0.00009 -0.00014 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00011 0.00028 0.00062 0.00082 0.00014 -0.00002 0.00018 0.00002 0.00000 -0.00024 -0.00004 -0.00028 -0.00015 -0.00013 -0.00014 -0.00011 -0.00009 -0.00010 -0.00010 -0.00011 -0.00006 -0.00007 0.00006 -0.00002 0.00002 -0.00007 0.00019 0.00018 0.00025 0.00038 0.00038 0.00045 0.00004 0.00005 -0.00013 -0.00012 0.00003 -0.00005 0.00029 0.00021 0.00008 0.00014 -0.00021 -0.00016 -0.00013 0.00003 -0.00011 0.00006 -0.00020 -0.00003 -0.00004 0.00004 -0.00005 0.00002 0.00025 0.00036 0.00019 0.00030 0.00007 0.00005 -0.00003 -0.00006 -0.00011 -0.00010 0.00000 0.00001 0.00001 0.00004 0.00004 0.00007 0.00005 0.00001 0.00004 0.00000 0.00004 0.00001 0.00043 0.00040 -0.00007 -0.00003 -0.00047 -0.00043 0.00276 0.00251 0.00260 0.00316 0.00292 0.00301 0.00018 0.00017 0.00000 -0.00002 -0.00023 -0.00025 -0.00002 -0.00004 0.00002 -0.00002 0.00003 0.00000 0.00002 0.00002 0.00005 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00091 0.00094 0.00092 0.00099 0.00102 0.00101 2.64606 2.71001 2.42433 2.36364 2.39261 2.63119 2.67182 2.79437 2.69140 2.64236 1.93183 2.85413 2.66784 2.68370 2.77857 2.89319 2.07938 2.08729 2.68321 2.05729 2.05553 2.84209 2.07347 2.08217 2.08814 2.68647 2.68260 2.65656 2.06946 2.66854 2.06873 2.68846 2.67908 2.86860 2.07317 2.07230 2.66639 2.67276 2.09075 2.08487 2.09063 2.65841 2.06742 2.66251 2.05943 2.68739 2.68280 2.06129 2.07431 2.88591 2.08618 2.08556 2.08545 2.18438 1.90004 2.17170 2.21113 2.24460 2.01084 2.02775 2.15137 1.89421 2.23748 1.86976 2.15823 2.24955 1.94964 1.90119 1.93827 1.90170 1.87647 1.89552 1.87515 2.18436 2.22364 1.88559 2.18036 2.21552 2.12632 2.08282 2.07386 1.90469 1.91062 1.92874 1.92329 1.87112 1.92503 2.05739 2.15465 2.06913 2.18590 1.91116 2.18594 2.10712 2.06176 2.11428 2.10163 2.09178 2.08914 2.06027 2.10640 2.11648 2.11229 2.08862 2.08226 2.11561 2.08472 2.08281 1.97849 2.19513 2.10954 1.94111 1.94777 1.94072 1.88186 1.86659 1.88237 2.10489 2.07555 2.10274 2.06528 2.11180 2.10609 2.14847 2.05224 2.08247 2.08330 2.11426 2.08562 2.12087 2.07049 2.09182 2.15689 2.12552 2.00077 1.99255 1.90048 1.90041 1.89831 1.89849 1.86980 0.02562 -3.09653 -3.09722 0.05110 -3.11987 0.00582 -0.00365 3.12204 -0.00257 -3.03908 -3.11806 0.12862 -2.80619 -0.69995 1.42362 0.30546 2.41169 -1.74792 0.00140 -3.14039 -3.13932 0.00208 0.00054 -3.14064 3.14124 0.00007 1.48516 -2.69644 -0.60960 -1.63725 0.46434 2.55118 -0.00677 3.12811 3.11791 -0.03040 -0.00164 -3.08382 3.02755 -0.05463 0.32004 -2.84218 -2.69241 0.42855 1.76182 -1.36033 -0.33947 2.82157 -2.39069 0.77035 0.00515 3.08580 -3.12954 -0.04889 0.46208 -2.61021 -2.65941 0.55149 -3.10257 0.03181 -0.02681 3.10757 3.08788 -0.01509 0.01603 -3.08693 0.01707 -3.12843 -3.11709 0.02060 0.00467 -3.12716 3.10769 -0.02414 0.00382 -3.13389 3.13572 -0.00198 -0.01463 3.11721 3.13671 -0.01463 -1.04338 3.13751 1.03484 2.08821 -0.01408 -2.11676 -3.13560 0.00465 -0.00037 3.13988 3.13410 -0.01143 -0.00029 3.13736 0.00045 3.14137 -3.13978 0.00114 0.00088 -3.14149 -3.13678 0.00403 3.14152 0.00059 0.00013 -3.14081 3.14097 0.00017 -0.00081 3.14158 3.13695 -1.02134 1.01187 -0.00505 2.11985 -2.13013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.007946 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.151386e-08 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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 13 14 14 16 16 17 17 18 18 18 19 20 21 21 22 22 22 23 23 24 24 25 25 26 27 28 29 29 29 15 21 12 15 28 7 8 13 25 28 48 9 10 11 12 15 30 31 11 32 33 14 34 35 36 16 17 19 37 20 38 19 20 22 39 40 23 24 41 42 43 26 44 27 45 26 27 46 47 29 49 50 51 1.4003 1.4341 1.2829 1.2508 1.2661 1.3924 1.4138 1.4787 1.4242 1.3983 1.0223 1.5103 1.4118 1.4202 1.4704 1.531 1.1004 1.1046 1.4199 1.0887 1.0877 1.504 1.0972 1.1018 1.105 1.4216 1.4196 1.4058 1.0951 1.4121 1.0947 1.4227 1.4177 1.518 1.0971 1.0966 1.411 1.4144 1.1064 1.1033 1.1063 1.4068 1.094 1.4089 1.0898 1.4221 1.4197 1.0908 1.0977 1.5272 1.104 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 7 7 8 25 25 28 5 5 9 5 5 11 7 7 7 15 15 30 7 7 11 8 8 10 2 2 8 5 5 5 34 34 35 12 12 16 1 1 3 14 14 19 14 14 20 19 19 20 16 16 18 17 17 18 1 1 23 18 18 18 41 41 42 21 21 26 21 21 27 6 6 26 23 23 25 24 24 25 4 4 6 28 28 28 49 49 50 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 21 8 13 13 28 48 48 9 10 10 11 12 12 15 30 31 30 31 31 11 32 32 10 33 33 8 14 14 34 35 36 35 36 36 16 17 17 3 9 9 19 37 37 20 38 38 20 22 22 18 39 39 18 40 40 23 24 24 41 42 43 42 43 43 26 44 44 27 45 45 26 27 27 25 46 46 25 47 47 6 29 29 49 50 51 50 51 51 125.1529 108.8642 124.4318 126.686 128.6055 115.2137 116.1808 123.2667 108.5291 128.1971 107.1305 123.6529 128.8914 111.7135 108.9288 111.0546 108.9565 107.513 108.6027 107.4394 125.155 127.4044 108.0354 124.9268 126.9389 121.8247 119.3375 118.8274 109.1304 109.4724 110.5081 110.1948 107.2081 110.2959 117.8769 123.4557 118.5522 125.243 109.4976 125.2494 120.7293 118.129 121.1404 120.4147 119.8508 119.6977 118.0451 120.6906 121.2617 121.0254 119.6715 119.3027 121.2153 119.4469 119.3354 113.3605 125.7702 120.8682 111.2075 111.5978 111.2035 107.8176 106.9558 107.8519 120.6013 118.9215 120.4772 118.3324 120.9967 120.6705 123.0985 117.5843 119.3172 119.3646 121.1382 119.4971 121.5163 118.6313 119.8524 123.5816 121.7857 114.6327 114.1637 108.8903 108.8842 108.7639 108.7773 107.1328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 15 15 8 8 13 13 7 7 13 13 7 7 7 8 8 8 28 28 48 48 25 25 48 48 5 5 5 10 10 10 5 5 9 9 5 5 12 12 5 5 11 11 7 7 30 30 31 31 7 7 32 32 2 2 8 8 12 12 17 17 12 12 16 16 14 14 37 37 14 14 38 38 20 20 22 22 19 19 22 22 19 19 19 20 20 20 1 1 24 24 1 1 23 23 21 21 44 44 21 21 45 45 6 6 27 27 6 6 26 26 4 4 4 6 6 1 1 1 1 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 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 15 15 21 21 7 7 7 7 8 8 8 8 13 13 13 13 13 13 25 25 25 25 28 28 28 28 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 29 3 9 23 24 9 10 9 10 11 12 11 12 34 35 36 34 35 36 26 27 26 27 4 29 4 29 15 30 31 15 30 31 11 32 11 32 10 33 10 33 2 14 2 14 1 3 1 3 1 3 8 33 8 33 16 17 16 17 19 37 19 37 20 38 20 38 18 39 18 39 18 40 18 40 16 39 16 39 17 40 17 40 41 42 43 41 42 43 26 44 26 44 27 45 27 45 25 46 25 46 25 47 25 47 23 46 23 46 24 47 24 47 49 50 51 49 50 1.4619 -177.4338 -177.4932 2.8811 -178.7633 0.3348 -0.2195 178.8786 -0.1469 -174.1126 -178.6491 7.3852 -160.7741 -40.0966 81.5757 17.5074 138.1849 -100.1428 0.0858 -179.925 -179.8662 0.123 0.0274 -179.9439 179.979 0.0077 85.0829 -154.505 -34.9418 -93.829 26.5831 146.1463 -0.3899 179.225 178.6506 -1.7346 -0.0953 -176.6872 173.4495 -3.1424 18.3325 -162.8527 -154.2517 24.5631 100.9524 -77.9432 -19.4435 161.6609 -136.9646 44.1398 0.2973 176.8012 -179.3063 -2.8024 26.4608 -149.5742 -152.3841 31.5809 -177.7684 1.8199 -1.5343 178.0541 176.9284 -0.8589 0.9186 -176.8686 0.9773 -179.248 -178.5986 1.1761 0.2646 -179.174 178.0553 -1.3834 0.2166 -179.5589 179.6388 -0.1368 -0.8346 178.6046 179.7467 -0.814 -59.9392 179.6224 59.1431 119.4641 -0.9743 -121.4536 -179.6673 0.2569 -0.0211 179.9031 179.584 -0.6408 -0.0156 179.7596 0.0247 179.9884 -179.8983 0.0654 0.0491 -179.9953 -179.7268 0.2288 179.997 0.0327 0.008 -179.9563 179.9647 0.0096 -0.0457 179.9992 179.6819 -58.572 57.9231 -0.3462 121.3999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.2570999999997 AuxInfo=1/0/N:22,29,13,19,20,16,17,26,27,10,23,24,11,9,18,28,14,25,7,21,8,15,12,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:51OO1O1O1NNC3C3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s7;s8s10;s2s8;s5;s12;s1s3s9;s14;s14;;s16s18;s17s18;s1;s18;s21;s21;s6;s23s25;s24s25;s4s6;s28;s9;s9;s10;s11;s13;s13;s13;s16;s17;s19;s20;s22;s22;s22;s23;s24;s26;s27;s6;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3107266 0.0509184 0.0473554 -14.04787 -10.03853 -10.01546 -9.96881 -9.96296 -9.96049 -9.92920 -9.92719 -9.92595 -9.91973 -9.91767 -9.91658 -9.91255 -9.91211 -9.90522 -9.90435 -9.90182 -9.90039 -9.89988 -9.89791 -9.89732 -9.88720 -9.88322 -9.88234 -1.04134 -0.98138 -0.96556 -0.95239 -0.92701 -0.88501 -0.79724 -0.79089 -0.74823 -0.74079 -0.71734 -0.71196 -0.70034 -0.68183 -0.67626 -0.65682 -0.63409 -0.63120 -0.60192 -0.58958 -0.56070 -0.54970 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1.35101 1.38003 1.39603 1.41414 1.42435 1.47157 1.48893 1.53201 1.67113 1.70315 1.71125 1.76592 22.29004 22.31937 22.40086 22.41157 22.47129 22.50690 22.52829 22.56029 22.57116 22.57399 22.58492 22.60255 22.61681 22.63669 22.64264 22.66244 22.68434 22.70418 22.71292 22.73617 22.79297 22.79559 22.81665 31.49216 31.54083 41.53550 41.53709 41.54696 41.58239 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 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-0.00004 0.00019 0.05134 0.00042 -0.00416 -0.00297 0.00099 0.00406 0.02521 -0.14514 -0.00184 -0.00146 -0.04144 0.23442 -0.03923 0.21261 -0.00400 -0.00076 0.10467 -0.01667 0.26318 -0.84035 -0.47769 -0.08719 0.53140 0.01970 -0.02919 0.52076 -0.72138 0.41637 0.19859 0.19395 -0.01663 -0.10741 -0.17314 -0.01887 0.13568 -0.15477 0.34623 -0.51389 -0.23490 0.09175 -0.52364 -1.60026 0.08080 -0.00079 -0.09521 0.17812 0.11241 0.03185 0.16293 -0.20623 0.04109 -0.07660 0.06809 -0.00472 -0.36016 0.05817 -0.17590 0.00682 0.05477 0.25608 -0.09412 -0.30272 0.04737 0.09727 -0.11610 0.03196 -0.04951 0.07811 -0.00815 -0.12071 0.06177 0.05535 -0.12608 -0.01980 0.12296 -0.04010 -0.12778 -0.14875 0.06724 -0.09409 0.06181 0.12483 0.10362 -0.06256 -0.03803 0.01596 0.07366 -0.04672 -0.00219 -0.17396 0.19052 -0.27960 -0.06545 -0.03511 -0.00477 0.01437 0.09547 -0.17519 -0.02742 -0.12591 0.04786 0.10660 0.02278 0.03171 -0.00160 -0.02649 0.00874 -0.02011 0.01211 0.05438 -0.17680 -0.13851 -0.06978 0.19024 -0.22395 0.08136 0.09287 0.01824 -0.10059 -0.00608 -0.10471 0.21371 -0.18461 0.08483 -0.52982 -0.02838 -0.12087 -0.21030 0.04139 0.05527 0.24438 0.18259 0.07363 0.02111 0.01075 -0.08733 -0.04082 -0.00603 -0.04591 -0.05183 -0.09639 -0.02008 -0.07490 -0.18833 0.03538 0.07716 -0.08309 -0.04052 -0.66677 -0.05212 0.18899 -0.35590 -0.21282 -0.12088 0.17676 -0.11799 0.02111 -0.53561 0.28456 -0.27992 -0.24749 0.02631 0.80430 -0.79013 0.24982 -0.16681 -0.09185 -0.02082 0.21301 -0.15593 -0.20540 0.21313 -0.02344 -0.00621 -1.91036 0.25515 -0.38238 -0.84811 -0.20084 -0.35321 0.02043 -0.19373 0.33994 0.10525 -0.47248 -0.21576 0.16993 0.01052 -0.20968 0.02162 0.32827 0.09262 0.02622 0.01922 0.09096 -0.33450 -0.02320 0.10994 -0.18657 0.00862 -0.02532 0.00191 0.01506 -0.06308 0.02339 0.00002 -0.05986 -0.04150 0.00959 -0.02585 -0.10696 -0.00368 0.00387 -0.01421 -0.00036 0.00097 0.00097 0.00025 -0.00095 -0.12997 0.00522 -0.00416 -0.00160 0.00085 0.00073 -0.00017 0.00000 -0.00223 0.00250 -0.00002 0.00458 0.00057 -0.00280 0.00494 -0.00160 0.00002 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 3.2234 0.5001 4.8668 5.8589 -132.4867 -161.6673 -165.8520 -6.1925 16.3093 7.3106 20.8486 -8.3320 -12.5166 -6.1925 16.3093 7.3106 138.9282 0.4661 35.0395 -10.3704 171.3902 231.3957 23.4362 -23.1259 26.1398 37.2511 -20965.3600 -3241.4135 -1313.9581 184.2304 1276.5419 4.1349 27.7627 49.1321 -29.3436 -4424.0242 -4511.6621 -758.4532 364.9197 62.2977 -113.0480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2570999999997 AuxInfo=1/0/N:22,29,13,19,20,16,17,26,27,10,23,24,11,9,18,28,14,25,7,21,8,15,12,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:51OO1O1O1NNC3C3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s7;s8s10;s2s8;s5;s12;s1s3s9;s14;s14;;s16s18;s17s18;s1;s18;s21;s21;s6;s23s25;s24s25;s4s6;s28;s9;s9;s10;s11;s13;s13;s13;s16;s17;s19;s20;s22;s22;s22;s23;s24;s26;s27;s6;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2943082 0.0489731 0.0444373 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= 296 296 296 296 296 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 16513 LenP2D= 49773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.25D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 296 297 297 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1297.76664943516 -1297.64338742399 0.123262011178 -1298.14914001700 -0.505752593013 -1298.14481011253 0.004329904465 -1298.30849474212 -0.163684629582 -1298.36645068836 -0.057955946244 -1298.36826260827 -0.001811919914 -1298.36889252581 -0.000629917537 -1298.36898923392 -0.000096708109 -1298.36927117834 -0.000281944419 -1298.36927986113 -0.000008682793 -1298.36927661291 0.000003248224 -1298.36928087705 -0.000004264145 -1298.36928099596 -0.000000118912 -1298.36928100408 -0.000000008114 -1298.36928100432 -0.000000000243 -1298.36928100433 -0.000000000009 -1298.36928100437 -0.000000000038 -1298.36928100 18 1.294318144941e+03 -7.931333662340e+03 2.887398989446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 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. 1.26817497e+00 1.96744371e-01 1.91475326e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 7 7 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 -0.011265027 -0.012534888 -0.000813231 -0.000364054 -0.020786445 -0.054229173 0.003803562 0.028454663 0.005434459 -0.021981385 -0.005662450 -0.047398972 0.030091673 -0.009840430 -0.014663539 0.007767521 0.006278426 0.001141382 0.015183407 -0.012537878 -0.003428808 -0.058804899 0.041868160 -0.044458382 0.003706478 0.001045241 0.005944036 -0.004894779 -0.005108999 0.027367160 0.003196260 -0.008061851 0.056876521 0.013255393 -0.006977219 0.020326610 -0.000399099 0.002189251 -0.005585232 0.005751894 -0.002928335 0.015261434 -0.019450774 -0.029053239 -0.006087780 -0.014548554 -0.000222690 -0.008741902 0.005261230 0.013837580 0.011608393 -0.009841141 0.009848797 0.008788688 -0.001654485 -0.007627376 -0.009188616 0.008306616 0.001038068 0.002671500 0.002773835 -0.007075091 -0.002078066 -0.006360902 0.002750248 0.005725111 0.005863193 0.006630684 -0.009889252 0.009216079 0.001594182 0.017925055 0.004356911 0.006879834 -0.009272058 -0.013043057 -0.005736985 -0.022674889 0.001085884 -0.003861796 0.013067687 0.018631952 0.004650941 0.041050972 0.004787585 0.002947716 0.002120292 0.002277723 -0.005024675 0.001718295 0.003533792 -0.004862607 -0.003946173 0.002036933 -0.001969446 0.004676754 -0.004091019 0.002090173 -0.000141303 -0.003886061 0.000283260 -0.005709528 0.006757103 -0.001495460 0.000663417 -0.001391208 -0.001566973 -0.010345936 0.003416974 -0.005386006 -0.003958506 0.005862528 -0.005229192 -0.000145398 -0.006363222 0.001332800 -0.000755299 0.000243129 0.004721247 0.004589790 -0.001790152 0.008204263 -0.002098352 0.001593866 0.004000509 0.004836516 -0.006117735 0.000559464 -0.002024081 -0.003550517 -0.001647851 -0.004139991 -0.003283810 -0.003551483 0.003654458 0.008590078 0.007704030 -0.000137165 0.003672268 0.001660945 0.005563628 0.003484420 0.002550066 0.002152304 0.007187367 -0.001589341 0.004888283 0.000587311 0.001445324 -0.002777382 0.000798913 0.005772831 0.006636272 0.058804899 0.013696391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1298.41142322707 -1298.41144217886 -0.000018951788 -1298.41144205066 0.000000128197 -1298.41144222386 -0.000000173199 -1298.41144224526 -0.000000021403 -1298.41144224848 -0.000000003218 -1298.41144224853 -0.000000000052 -1298.41144224861 -0.000000000083 -1298.41144225 8 1.292116177336e+03 -7.823434899519e+03 2.834637530080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.685478 22.698821 22.714969 22.751570 22.760896 22.786439 31.480406 31.520688 41.500533 41.520036 41.534507 41.568974 29.114737 29.116687 29.117455 29.117421 22.045728 22.044770 15.957476 15.958902 15.957105 15.955324 15.956941 15.956087 15.954633 15.954625 15.954511 15.956575 15.956551 15.954381 15.954117 15.955175 15.954462 15.953448 15.954243 15.954801 15.954109 15.954738 15.954441 15.954866 15.955984 2.516520 2.448527 2.806297 2.426118 1.991912 2.113394 1.607028 1.502432 1.629581 1.561258 1.654027 1.591079 1.606501 1.610551 1.638928 1.665810 1.578546 1.613289 1.707455 1.518537 1.705164 1.780604 1.473994 1.450077 1.522063 1.457577 1.398277 1.404852 1.378497 1.425355 1.681420 1.357806 1.685506 1.352358 1.217863 1.347581 1.316878 1.384800 1.566215 1.349743 1.397253 1.359677 1.442103 1.477706 0.952174 1.389320 1.234927 1.339603 1.287242 1.390591 1.525209 2.150131 1.254378 1.460971 1.284935 1.679344 1.625802 1.544471 1.342284 1.775594 1.560849 1.844246 1.402559 1.423316 1.907101 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1.776095 2.294514 1.696413 1.744899 2.177331 2.495277 2.732230 2.577528 2.521941 2.099746 2.262605 2.213660 2.223708 2.194476 2.165931 2.368364 2.254131 2.316095 2.363792 3.318289 2.449964 3.252695 2.276849 2.423644 2.539365 2.220052 2.242176 2.430037 2.373588 2.574642 2.269436 2.289684 2.206653 2.594426 2.344393 2.379005 2.653957 2.505513 2.582485 2.508476 2.590302 2.329359 2.908193 2.640427 2.448066 2.683165 2.610465 2.793527 2.996225 2.853866 2.902303 2.820718 2.892240 2.884465 2.848860 2.876580 2.891956 2.959850 2.950162 2.958401 2.938661 2.892182 2.974636 2.968614 2.882963 2.890814 2.542873 2.925645 2.918089 2.563860 2.699425 2.731748 2.812733 2.677567 2.866884 2.752638 2.929067 2.764441 2.730899 2.703303 2.700806 2.644235 2.616146 2.701663 2.810617 2.586209 2.799479 2.816043 2.944380 2.831016 3.363447 2.926239 3.275716 3.246213 2.932240 4.148142 4.986262 5.053242 5.172232 5.333626 57.408754 57.410657 57.407392 57.406062 57.403546 57.412917 57.408619 57.409094 57.407900 57.402790 57.401188 57.406807 57.385883 57.392159 57.398934 57.389324 57.388698 57.383883 57.398039 57.397091 57.386605 57.382751 57.382275 80.072417 80.071542 105.848912 105.841419 105.846761 105.843713 1.292116177336D+03 PT38510.800S Sat Jul 8 01:10:39 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85930 0.94614 0.90619 0.99713 1.18404 1.27279 0.14095 0.37314 0.46593 1.13245 0.85923 0.96683 0.87376 1.18878 1.14151 1.06601 0.41323 0.37392 0.22290 1.13251 0.85912 0.97904 0.84514 1.30035 1.08136 1.00586 0.41469 0.20475 0.34617 1.13246 0.85923 0.97279 0.84294 1.18722 1.15790 1.06031 0.39219 0.40109 0.21555 1.15909 0.83099 0.83185 0.67563 1.02538 1.10755 0.99997 0.11771 0.33478 0.06978 1.15911 0.83112 0.82314 0.73894 1.06005 1.08271 0.99460 0.28018 0.30722 0.16605 1.17425 0.81408 0.75574 0.27205 0.89439 0.85640 0.86480 -0.06333 0.11530 -0.08736 1.17415 0.81395 0.75383 0.28046 0.85044 0.88064 0.93940 -0.04752 0.17547 -0.05863 1.17412 0.81409 0.72040 0.71228 0.87585 0.90742 0.95710 0.10196 0.17544 0.29277 1.17427 0.81416 0.74423 0.52826 0.88686 0.84278 0.93412 0.07927 0.23854 0.19036 1.17425 0.81405 0.74695 0.51431 0.91581 0.83270 0.92462 0.17150 0.19984 0.09945 1.17448 0.81363 0.78669 0.35028 0.85811 0.81394 0.85808 0.15878 0.13288 0.08637 1.17417 0.81433 0.73753 0.70472 0.95301 0.98280 0.78721 0.16806 0.23950 0.08421 1.17427 0.81378 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0.94254 0.10384 0.16371 0.13104 1.17428 0.81410 0.74619 0.53538 0.87821 0.85640 0.91974 0.20027 0.18810 0.12544 1.17450 0.81417 0.79331 0.21847 0.84273 0.80668 0.85251 0.09818 0.12343 0.06448 1.17415 0.81425 0.72720 0.71553 0.89878 0.91686 0.94598 0.17050 0.19113 0.25955 0.50773 0.21117 0.51055 0.21753 0.51832 0.22813 0.51622 0.20146 0.51111 0.22505 0.51866 0.25681 0.51363 0.23020 0.51590 0.21205 0.51826 0.20387 0.52043 0.23877 0.52060 0.23800 0.51119 0.24820 0.51378 0.25987 0.51375 0.25967 0.51617 0.23372 0.51595 0.23334 0.50970 0.17619 0.51927 0.25070 0.49987 0.18853 0.51036 0.25507 0.50744 0.22304 0.50995 0.25161 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 O O O O N N 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 -0.277922 -0.238626 -0.169001 -0.221678 -0.152739 -0.443110 0.403667 0.237813 -0.731430 -0.432849 -0.393489 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22.58728 22.59838 22.61144 22.62665 22.63867 22.65715 22.68548 22.69882 22.71497 22.75157 22.76090 22.78644 31.48041 31.52069 41.50053 41.52004 41.53451 41.56897 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 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83286 -18.78009 -18.74625 -18.73625 -14.05921 -14.05618 -10.05152 -10.01897 -9.98042 -9.98011 -9.96765 -9.95004 -9.93687 -9.93551 -9.92555 -9.92261 -9.92219 -9.92125 -9.92049 -9.91493 -9.91421 -9.91316 -9.90973 -9.90629 -9.90512 -9.90476 -9.90244 -9.89942 -9.89591 -1.03054 -0.96102 -0.95871 -0.93218 -0.90641 -0.87511 -0.79074 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0.00000 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85932 0.94880 0.88865 1.06048 1.20661 1.17124 0.25099 0.41034 0.34679 1.13253 0.85917 0.97097 0.88414 1.21539 1.09116 1.05778 0.41607 0.39101 0.24718 1.13252 0.85916 0.97562 0.85795 1.22514 1.08158 1.07337 0.42534 0.28681 0.31475 1.13252 0.85920 0.97293 0.86230 1.23655 1.06665 1.07639 0.43010 0.28649 0.33152 1.15923 0.83098 0.82896 0.73051 1.00969 1.07403 0.98555 0.16558 0.32151 0.09960 1.15916 0.83110 0.82649 0.74082 1.02439 1.03127 1.05940 0.22792 0.27079 0.27915 1.17436 0.81412 0.75751 0.32030 0.83778 0.83272 0.89672 -0.05759 0.12445 -0.05403 1.17432 0.81404 0.75211 0.35863 0.86184 0.87404 0.85789 -0.02673 0.16895 -0.07699 1.17416 0.81414 0.72000 0.74037 0.86971 0.89290 0.95508 0.10423 0.16413 0.22399 1.17432 0.81419 0.74562 0.53536 0.88983 0.84486 0.90448 0.13628 0.23812 0.12371 1.17435 0.81407 0.75081 0.54262 0.88575 0.81669 0.92123 0.11173 0.17967 0.16832 1.17455 0.81372 0.78142 0.39085 0.86971 0.76266 0.85941 0.13365 0.15723 0.06272 1.17421 0.81434 0.73404 0.73198 0.99285 0.96384 0.74561 0.19456 0.22897 0.08157 1.17436 0.81387 0.75321 0.46241 0.91382 0.82019 0.87093 -0.18146 0.10983 -0.05327 1.17469 0.81390 0.80844 0.26049 0.80725 0.84865 0.76281 0.08487 0.06739 0.10861 1.17440 0.81398 0.75456 0.55893 0.91677 0.79815 0.89027 0.08066 0.20475 0.16826 1.17440 0.81395 0.75383 0.56402 0.94893 0.80285 0.85467 0.20841 0.15282 0.09744 1.17446 0.81402 0.76069 0.39722 0.91213 0.78968 0.85785 -0.17292 0.09404 -0.06220 1.17438 0.81403 0.74912 0.56849 0.93581 0.81048 0.86899 0.19730 0.17079 0.07208 1.17439 0.81404 0.75093 0.55012 0.91139 0.82004 0.88080 0.06385 0.23168 0.23086 1.17444 0.81404 0.77190 0.31511 0.77131 0.85808 0.90478 -0.00460 0.00612 0.02064 1.17419 0.81432 0.72345 0.73190 0.91674 0.91166 0.90377 0.21830 0.20956 0.20333 1.17436 0.81404 0.75007 0.57780 0.87363 0.89991 0.85031 0.11320 0.19650 0.16374 1.17435 0.81409 0.75220 0.53679 0.88977 0.85778 0.88060 0.10496 0.08473 0.19804 1.17439 0.81410 0.76518 0.31503 0.81473 0.87377 0.88333 -0.01748 -0.08274 -0.02616 1.17435 0.81409 0.75218 0.55075 0.88965 0.85570 0.87944 0.12237 0.08368 0.19447 1.17434 0.81408 0.74517 0.57305 0.87863 0.89173 0.85702 0.15386 0.20497 0.14524 1.17458 0.81419 0.79471 0.24233 0.83493 0.84767 0.78528 0.11001 0.06371 0.11141 1.17419 0.81432 0.72650 0.71835 0.90484 0.89501 0.93816 0.19579 0.18192 0.23078 0.50674 0.22685 0.50640 0.24374 0.51310 0.22950 0.51345 0.20634 0.50493 0.21294 0.50818 0.22477 0.50989 0.25337 0.51143 0.22012 0.51507 0.21663 0.51565 0.25319 0.51636 0.25118 0.50707 0.25882 0.51125 0.26323 0.50722 0.25988 0.51118 0.23124 0.50625 0.19127 0.50402 0.18073 0.51469 0.26301 0.49693 0.19888 0.51113 0.27562 0.50328 0.23661 0.50329 0.23645 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 O O O O N N 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 -0.275563 -0.265407 -0.232248 -0.254659 -0.205625 -0.450499 0.353659 0.241921 -0.658706 -0.406776 -0.365243 -0.005913 -0.661974 0.316106 0.262903 -0.360734 -0.371330 0.435031 -0.361469 -0.428105 0.368172 -0.807202 -0.413569 -0.293312 0.485840 -0.316670 -0.438083 0.221174 -0.779858 0.266413 0.249858 0.257402 0.280209 0.282127 0.267053 0.236746 0.268454 0.268300 0.231163 0.232467 0.234110 0.225520 0.232900 0.257582 0.302484 0.315247 0.222299 0.304196 0.213249 0.260107 0.260252 0.00000 9.09492312e-01 1.02064093e+00 3.07821157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3117 2.5942 0.7824 3.5617 -151.5334 -152.1736 -173.8901 18.2272 -29.2575 7.1573 7.6656 7.0254 -14.6910 18.2272 -29.2575 7.1573 14.4100 -15.4727 19.6102 73.3296 281.1467 9.5609 -52.3947 -6.1537 10.6941 -20.4700 -23324.7571 -2230.1442 -2637.2204 1400.4196 -1584.9290 222.3477 -640.7282 -434.2394 -612.4813 -4127.4767 -5221.9084 -710.3280 82.9656 -86.9075 22.4068 0 -1298.4114422 8.965E-9 7.023E-6 5.6991746,5.2232474,-10.922422,13.5514535,-21.752244,5.3212946 C01 [X(C23H22N2O4)] 0.9094923 1.0206409 0.3078212 @ -0.000005750 0.000006234 -0.000016676 -0.000005820 0.000004998 -0.000000571 -0.000007614 0.000006944 -0.000007745 0.000002292 0.000006183 -0.000004587 0.000020887 -0.000001680 -0.000001375 -0.000005520 0.000000419 -0.000004984 0.000002496 0.000006264 0.000001514 -0.000024382 -0.000006914 0.000002950 -0.000009107 0.000002658 -0.000005850 -0.000003513 0.000002333 0.000001669 0.000007977 -0.000002040 0.000001687 0.000014603 -0.000003345 -0.000001533 -0.000000118 -0.000004324 -0.000002231 -0.000001633 0.000000979 0.000010093 0.000016760 -0.000018461 0.000027421 -0.000010445 0.000003140 0.000008846 0.000007333 -0.000009241 -0.000012542 0.000028345 0.000014303 0.000013630 0.000001208 -0.000005999 -0.000009943 -0.000016279 0.000000553 0.000004385 -0.000004364 0.000000821 -0.000000753 0.000016489 0.000010781 0.000003744 0.000002165 -0.000001716 0.000003880 0.000005735 0.000009244 -0.000003902 -0.000001022 0.000003370 -0.000003160 -0.000003165 0.000000931 0.000000076 0.000000416 -0.000004277 0.000004655 0.000003475 0.000000548 0.000004508 -0.000000569 0.000001464 0.000005340 -0.000000187 -0.000000044 0.000001198 -0.000001455 0.000000848 0.000000026 0.000000938 0.000000614 0.000000284 -0.000001257 0.000000428 -0.000000530 0.000006400 -0.000000469 -0.000003074 0.000004213 -0.000002778 0.000003449 -0.000009188 0.000001584 -0.000001777 -0.000001474 -0.000000151 0.000000087 0.000000011 -0.000002643 -0.000000496 -0.000004199 -0.000003220 -0.000005081 -0.000000841 -0.000002812 -0.000006740 -0.000015355 -0.000007297 0.000008995 -0.000003124 -0.000002689 -0.000008471 -0.000007462 -0.000002404 -0.000008407 0.000000143 -0.000000041 0.000000147 0.000001109 -0.000000740 0.000000333 -0.000001143 -0.000001401 -0.000000184 0.000000660 0.000000672 -0.000000218 -0.000003540 -0.000001339 0.000000840 0.000003123 -0.000001904 0.000002617 0.000000932 -0.000000300 -0.000001121 0.000000818 0.000001916 -0.000000420 368.2570999999997 AuxInfo=1/0/N:22,29,13,19,20,16,17,26,27,10,23,24,11,9,18,28,14,25,7,21,8,15,12,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:51OO1O1O1NNC3C3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s7;s8s10;s2s8;s5;s12;s1s3s9;s14;s14;;s16s18;s17s18;s1;s18;s21;s21;s6;s23s25;s24s25;s4s6;s28;s9;s9;s10;s11;s13;s13;s13;s16;s17;s19;s20;s22;s22;s22;s23;s24;s26;s27;s6;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000133877 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.2570999999997 0 1 AuxInfo=1/0/N:22,29,13,19,20,16,17,26,27,10,23,24,11,9,18,28,14,25,7,21,8,15,12,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:51OO1O1O1NNC3C3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s7;s8s10;s2s8;s5;s12;s1s3s9;s14;s14;;s16s18;s17s18;s1;s18;s21;s21;s6;s23s25;s24s25;s4s6;s28;s9;s9;s10;s11;s13;s13;s13;s16;s17;s19;s20;s22;s22;s22;s23;s24;s26;s27;s6;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28443.inp" -scrdir="/scratch/" chk=000133877-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000133877 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000185 0.000047 0.116183 0.024260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.228318e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2398.2697782853 334 784 334 103 103 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 51 51 51 1.00e+00 60 F C23H22N2O4 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 0 368.2570999999997 AuxInfo=1/0/N:22,29,13,19,20,16,17,26,27,10,23,24,11,9,18,28,14,25,7,21,8,15,12,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:51OO1O1O1NNC3C3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s7;s8s10;s2s8;s5;s12;s1s3s9;s14;s14;;s16s18;s17s18;s1;s18;s21;s21;s6;s23s25;s24s25;s4s6;s28;s9;s9;s10;s11;s13;s13;s13;s16;s17;s19;s20;s22;s22;s22;s23;s24;s26;s27;s6;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2943083 0.0489731 0.0444373 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= 23871 NPrTT= 122940 LenC2= 16513 LenP2D= 49773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.25D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 297 297 298 298 298 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1297.83705332358 -1297.60122116704 0.235832156544 -1298.18798214909 -0.586760982048 -1298.16291896700 0.025063182088 -1298.31488255019 -0.151963583195 -1298.40809369039 -0.093211140197 -1298.41013007881 -0.002036388416 -1298.41111563000 -0.000985551196 -1298.41127299150 -0.000157361497 -1298.41128250301 -0.000009511511 -1298.41136936639 -0.000086863385 -1298.41137633723 -0.000006970840 -1298.41137027328 0.000006063958 -1298.41137822896 -0.000007955688 -1298.41137849133 -0.000000262368 -1298.41137849812 -0.000000006783 -1298.41137849838 -0.000000000269 -1298.41137849850 -0.000000000113 -1298.41137849853 -0.000000000034 -1298.41137850 19 1.292116410220e+03 -7.823435230442e+03 2.834637663438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 402653184 MDV= 402423835 LenX= 402423835 LenY= 402311838 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652336 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= 550000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 8.85D+02 1.65D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 2.20D+02 2.56D+00. 153 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 6.42D-01 7.39D-02. 153 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 3.61D-04 1.85D-03. 117 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 6.41D-08 3.40D-05. 14 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 6.02D-12 3.13D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 2.38D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 746 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.538 10.363 269.260 24.464 14.167 213.658 678.797 57.116 493.803 98.445 70.705 479.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8604.300S Sat Jul 8 01:46:54 2017 -18.83287 -18.78008 -18.74624 -18.73626 -14.05921 -14.05618 -10.05151 -10.01896 -9.98043 -9.98012 -9.96766 -9.95005 -9.93687 -9.93551 -9.92555 -9.92260 -9.92218 -9.92125 -9.92048 -9.91493 -9.91420 -9.91316 -9.90973 -9.90630 -9.90512 -9.90476 -9.90244 -9.89943 -9.89591 -1.03054 -0.96102 -0.95871 -0.93218 -0.90642 -0.87511 -0.79072 -0.78164 -0.74025 -0.73669 -0.71206 -0.70691 -0.69532 -0.67819 -0.67478 -0.65788 -0.62943 -0.62853 -0.60977 -0.57981 -0.56235 -0.55134 -0.54900 -0.53514 -0.52351 -0.51171 -0.50077 -0.48689 -0.47078 -0.46045 -0.44597 -0.44307 -0.43417 -0.41980 -0.41562 -0.41529 -0.40813 -0.40794 -0.40361 -0.39941 -0.39396 -0.38835 -0.38475 -0.38338 -0.37678 -0.37503 -0.37256 -0.37131 -0.36610 -0.36333 -0.35907 -0.35376 -0.35010 -0.34158 -0.33892 -0.33399 -0.32978 -0.32702 -0.32589 -0.31597 -0.31012 -0.30570 -0.30060 -0.29481 -0.26728 -0.24657 -0.24199 -0.22847 -0.21991 -0.21881 -0.21376 -0.20346 -0.19910 -0.19022 -0.08870 -0.07562 -0.05319 -0.04928 -0.03994 -0.02824 -0.00635 0.00944 0.03250 0.04584 0.05078 0.07848 0.08434 0.09140 0.09523 0.09572 0.10025 0.10401 0.10680 0.11598 0.11923 0.12887 0.13004 0.13236 0.13493 0.13636 0.13977 0.14565 0.14990 0.15146 0.15523 0.15712 0.15820 0.15899 0.16309 0.16698 0.17228 0.17715 0.17854 0.18608 0.18776 0.18905 0.19407 0.19636 0.20622 0.21600 0.22032 0.22091 0.23572 0.23738 0.24096 0.24510 0.24937 0.25581 0.25805 0.25878 0.26359 0.27063 0.27127 0.27700 0.28243 0.28917 0.29562 0.29723 0.30186 0.30501 0.31629 0.31815 0.32230 0.32348 0.32532 0.32990 0.33536 0.33630 0.33867 0.34050 0.34735 0.35003 0.35731 0.35985 0.36196 0.36796 0.37007 0.37709 0.37905 0.38292 0.39018 0.39143 0.39538 0.39711 0.39856 0.40149 0.40664 0.40830 0.41201 0.41931 0.42241 0.42723 0.43416 0.43796 0.44268 0.45447 0.46057 0.46936 0.47043 0.47651 0.48260 0.48962 0.49637 0.49886 0.50261 0.50697 0.51218 0.52507 0.53185 0.53777 0.55282 0.56073 0.57015 0.58019 0.59085 0.60574 0.61140 0.62900 0.63405 0.63814 0.64259 0.65015 0.65124 0.66222 0.67611 0.68782 0.70219 0.70805 0.72001 0.72557 0.74940 0.75572 0.76200 0.76993 0.78819 0.79360 0.80176 0.81437 0.81565 0.83116 0.84006 0.85723 0.85945 0.87685 0.89660 0.89778 0.92117 0.92541 0.92685 0.93624 0.93885 0.94770 0.95544 0.96176 0.97759 0.98556 0.99562 1.00036 1.00807 1.01994 1.04084 1.04478 1.04527 1.05180 1.05691 1.06527 1.07395 1.09029 1.10220 1.10514 1.11856 1.12254 1.13154 1.16141 1.17513 1.18865 1.19934 1.20211 1.20838 1.24117 1.25925 1.27561 1.28299 1.29779 1.35301 1.36686 1.37995 1.40069 1.43357 1.45494 1.47430 1.50455 1.66578 1.67123 1.69682 1.73159 22.27231 22.29653 22.38571 22.39953 22.46882 22.49736 22.52661 22.55640 22.56395 22.57202 22.57591 22.58727 22.59838 22.61144 22.62665 22.63867 22.65715 22.68548 22.69883 22.71497 22.75156 22.76090 22.78644 31.48041 31.52068 41.50053 41.52004 41.53452 41.56897 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 O O O O N N 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 -0.275686 -0.265289 -0.232374 -0.254775 -0.205251 -0.450715 0.353398 0.241805 -0.658637 -0.406654 -0.365335 -0.006078 -0.662040 0.316208 0.263314 -0.360653 -0.371316 0.435203 -0.361510 -0.428176 0.367935 -0.807224 -0.413547 -0.293223 0.486005 -0.316663 -0.438186 0.221480 -0.779887 0.266373 0.249786 0.257417 0.280172 0.282147 0.267019 0.236731 0.268429 0.268263 0.231165 0.232468 0.234086 0.225517 0.232887 0.257528 0.302487 0.315263 0.222293 0.304219 0.213249 0.260100 0.260271 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 29 O O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.275686 -0.265289 -0.232374 -0.254775 -0.205251 -0.146496 0.353398 0.241805 -0.142477 -0.149237 -0.085164 -0.006078 0.123857 0.316208 0.263314 -0.092224 -0.103053 0.435203 -0.130346 -0.195708 0.367935 -0.114733 -0.156019 0.009264 0.486005 -0.001400 -0.215893 0.221480 -0.046267 0.00000 9.11432318e-01 8.89874814e-01 -5.83827707e-01 4.44538458e+02 1.03627642e+01 2.69259658e+02 2.44637732e+01 1.41665171e+01 2.13658101e+02 -34.8450 -4.0478 -0.0008 -0.0007 0.0010 2.0938 2.6590 6.5284 15.4789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.7985 6.4419 15.3536 22.3484 31.3380 34.6572 37.7598 53.1950 56.7988 69.3058 79.3774 81.9959 93.0496 103.6197 113.0855 145.2089 166.9950 192.3705 206.9564 225.5222 237.0518 252.8052 273.4573 298.7307 313.6411 326.3795 348.0161 373.6723 378.9424 388.6200 392.9342 410.4685 415.0049 427.4966 481.2666 490.9283 523.3883 534.8055 553.0631 595.7061 597.6068 617.7814 621.8504 624.3767 635.8603 642.0394 642.4696 681.3405 709.9644 715.3208 722.9270 735.6965 748.1906 769.6799 786.3539 803.0500 830.2718 832.4460 842.5302 858.4403 861.0659 870.9984 880.9268 893.0508 930.2372 932.9277 962.2922 963.4613 971.5231 984.7872 990.4049 991.0748 993.1820 1005.3541 1014.1978 1040.1661 1044.8580 1047.3167 1083.3289 1120.2810 1123.2677 1126.0420 1137.4040 1149.0690 1170.2058 1192.4809 1194.4727 1199.1538 1217.3959 1223.1326 1232.1066 1260.5538 1267.1885 1296.1421 1301.9989 1307.9433 1348.2457 1367.0394 1368.2990 1370.5060 1389.8572 1397.3318 1407.3439 1412.0757 1414.3756 1443.9441 1448.5580 1459.1007 1469.1044 1469.7435 1471.1915 1473.3221 1479.1444 1487.8261 1491.1079 1501.6896 1504.6654 1509.5132 1538.6454 1577.5308 1592.8993 1618.8125 1618.8289 1627.3426 1630.6338 2977.1797 2995.9551 2999.2628 3026.7053 3055.3009 3086.3548 3092.5798 3097.8237 3098.9551 3107.7831 3119.1218 3122.2166 3125.4242 3148.4021 3154.6020 3158.9426 3165.0802 3198.9882 3212.0872 3212.8951 3236.1487 3534.5531 1.4165 6.4481 4.0882 1.0527 4.6923 4.7987 4.7904 1.2435 3.1590 4.2720 3.0848 5.6875 5.3240 4.2873 4.9821 5.0728 6.0953 6.1469 5.5927 4.3291 4.5564 3.7750 4.6997 5.5168 3.4889 5.5762 3.2964 4.6735 4.5092 3.8475 4.6424 2.9582 3.0740 3.6590 2.9739 3.8036 2.6424 4.6967 4.6313 3.2348 5.3813 6.1496 4.8318 5.7525 6.7807 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