Gaussian 09 GINC-KIMIK2065 CBGUSER 000029248 EM64L-G09RevD.01 3-May-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 300.2261999999998 0 1 AuxInfo=1/0/N:22,23,24,15,20,21,16,18,17,19,11,13,12,14,9,10,6,7,8,5,3,4,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:50OO1NNCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s3;s4s9;s6;s7;s6;s7;s1;s11;s12;s13;s14;s16s18;s17s19;s15;s4;s4;s9;s9;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12155.inp" -scrdir="/scratch/" chk=000029248.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 000029248 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 5 15 8 8 9 27 10 23 24 6 7 8 11 13 12 14 10 25 26 28 29 16 30 17 31 18 32 19 33 22 34 35 20 36 21 37 20 38 21 39 40 41 42 43 44 45 46 47 48 49 50 1.442 1.4137 1.2313 1.3909 1.4442 1.0156 1.4572 1.4644 1.4643 1.5325 1.5332 1.5412 1.3749 1.3748 1.3745 1.3745 1.5216 1.0935 1.0957 1.0983 1.0978 1.3949 1.0838 1.3949 1.0851 1.3949 1.0854 1.3949 1.085 1.5137 1.0941 1.0918 1.395 1.0862 1.3949 1.0861 1.3947 1.0862 1.3948 1.0861 1.086 1.0861 1.0939 1.0951 1.0953 1.0943 1.0961 1.0971 1.0956 1.096 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 8 8 9 10 10 23 1 1 1 6 6 7 5 5 11 5 5 12 2 2 3 3 3 3 10 10 25 4 4 4 9 9 28 6 6 16 7 7 17 6 6 18 7 7 19 1 1 1 22 22 34 11 11 20 12 12 21 13 13 20 14 14 21 16 16 18 17 17 19 15 15 15 42 42 43 4 4 4 45 45 46 4 4 4 48 48 49 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 24 24 24 24 24 24 15 9 27 27 23 24 24 6 7 8 7 8 8 11 13 13 12 14 14 3 5 5 10 25 26 25 26 26 9 28 29 28 29 29 16 30 30 17 31 31 18 32 32 19 33 33 22 34 35 34 35 35 20 36 36 21 37 37 20 38 38 21 39 39 18 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 110.7575 122.4704 119.5206 117.9842 110.6522 110.6479 110.2482 110.4789 109.2509 99.2545 110.4607 114.2581 112.5562 118.5283 118.5136 122.9581 118.499 118.4896 123.0114 123.3387 122.8185 113.8155 111.2257 106.6834 106.8909 112.8176 110.7996 108.1456 110.3389 111.3076 109.8471 110.0478 108.6033 106.5919 118.515 123.8521 117.4713 118.4917 122.7408 118.7648 118.5231 122.9462 118.5098 118.4955 122.7244 118.7738 109.0115 113.3129 114.5266 104.8445 107.01 107.5216 120.0019 120.0325 119.9569 119.9995 120.0131 119.9873 120.0017 120.0107 119.9862 119.9983 120.0058 119.9956 120.0003 119.9962 120.0027 120.0037 120.0004 119.9958 111.1168 110.5549 110.6596 108.7185 108.7296 106.9392 111.9482 112.5248 110.3115 109.4153 104.7193 107.544 110.6217 112.1609 110.5461 108.411 106.5332 108.3691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 5 5 5 9 9 27 27 8 8 8 27 27 27 23 23 23 24 24 24 10 10 10 24 24 24 10 10 10 23 23 23 1 1 7 7 8 8 1 1 6 6 8 8 1 1 6 6 7 7 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 3 3 3 25 25 25 26 26 26 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 1 1 1 34 34 34 35 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 15 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 6 7 8 22 34 35 2 5 2 5 10 25 26 10 25 26 9 28 29 9 28 29 45 46 47 45 46 47 48 49 50 48 49 50 11 13 11 13 11 13 12 14 12 14 12 14 2 3 2 3 2 3 16 30 16 30 18 32 18 32 17 31 17 31 19 33 19 33 4 28 29 4 28 29 4 28 29 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 42 43 44 42 43 44 42 43 44 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 41 -59.999 178.2874 60.3458 -179.9987 -63.6683 60.1785 -0.0025 178.1407 178.1469 -3.7099 90.0066 -33.4086 -148.9256 -88.1699 148.415 32.898 59.0998 -63.3801 178.8032 -178.4017 59.1184 -58.6983 -73.0825 50.6356 170.7333 164.1861 -72.0958 48.0019 176.5684 -62.2576 58.8098 -60.6976 60.4764 -178.4563 148.9778 -30.9903 -90.0255 90.0064 38.0868 -141.8813 31.6998 -148.2815 -90.0248 89.9938 140.9391 -39.0423 -119.3739 62.472 -1.8426 -179.9967 125.1963 -52.9578 -179.9818 4.7642 -0.0152 -175.2692 179.9827 -1.702 0.0161 178.3314 -179.9845 0.6326 -0.0041 -179.3869 179.9885 -0.9399 0.0081 179.0797 178.7866 -57.9971 58.3342 -61.377 61.8394 178.1707 60.0386 -176.745 -60.4137 0.0044 -178.9155 175.5627 -3.3573 0.0002 -179.8478 179.408 -0.44 -0.0063 179.5611 -178.3974 1.17 -0.0082 179.7838 -179.1171 0.6748 179.2422 -59.9454 58.3451 57.6172 178.4296 -63.28 -56.3862 64.4262 -177.2834 0.0047 -179.6574 178.9255 -0.7367 -0.0006 -179.9053 179.8475 -0.0572 -0.0038 179.6583 -179.5713 0.0908 0.0046 179.9093 -179.7873 0.1174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16841 LenP2D= 52079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.77D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00262 0.00371 0.00466 0.00587 0.00607 0.00744 0.00840 0.00846 0.01264 0.01372 0.01606 0.01682 0.01991 0.02147 0.02151 0.02156 0.02157 0.02159 0.02161 0.02168 0.02172 0.02202 0.02217 0.02238 0.02300 0.02320 0.02328 0.02376 0.02428 0.02491 0.02763 0.04063 0.04387 0.04468 0.05421 0.05564 0.05670 0.05678 0.05727 0.05799 0.06708 0.07048 0.07081 0.07454 0.07508 0.09282 0.09354 0.09569 0.10431 0.11475 0.12630 0.12808 0.13591 0.15262 0.15633 0.15883 0.15919 0.15982 0.15998 0.16000 0.16000 0.16000 0.16001 0.16001 0.16001 0.16002 0.16007 0.16014 0.16028 0.16061 0.16076 0.16182 0.16427 0.17798 0.18154 0.19873 0.20763 0.21891 0.21941 0.21991 0.22012 0.22038 0.22133 0.22334 0.22719 0.22958 0.23644 0.24788 0.26031 0.27327 0.28314 0.29695 0.30289 0.31446 0.31853 0.33689 0.33879 0.33955 0.34078 0.34100 0.34119 0.34149 0.34167 0.34188 0.34231 0.34322 0.34342 0.34408 0.34473 0.34602 0.34976 0.35181 0.35258 0.35264 0.35270 0.35271 0.35282 0.35322 0.35350 0.35441 0.36005 0.36125 0.36767 0.36862 0.37852 0.40197 0.41787 0.42561 0.42858 0.43425 0.44721 0.45073 0.45505 0.46449 0.46507 0.46618 0.46933 0.47787 0.48863 0.49848 0.51353 0.52646 0.89038 RFO step: Lambda=-2.53743309D-08. 1 2 3 0.00198051 0.00000196 0.00000000 0.00000128 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.82585 2.80085 2.39898 2.59906 2.77361 1.93708 2.79593 2.79476 2.79178 2.90590 2.91810 2.97245 2.67697 2.68282 2.67329 2.68009 2.92775 2.08448 2.08782 2.11694 2.09274 2.67144 2.06551 2.67308 2.06525 2.66521 2.07056 2.66589 2.07034 2.88819 2.09890 2.09027 2.66996 2.07092 2.67008 2.07148 2.67389 2.07085 2.67454 2.07072 2.07103 2.07112 2.08880 2.08574 2.08775 2.08371 2.11577 2.08731 2.08812 2.11669 2.08754 2.01846 2.14052 2.02637 2.11546 1.97478 1.96441 1.94784 1.92610 1.84734 1.89724 1.95034 1.98757 1.84830 2.15027 2.05654 2.07355 2.12359 2.07360 2.08597 2.15863 2.14491 1.97708 1.95305 1.86456 1.91855 1.93174 1.90008 1.89497 1.95276 1.96401 1.88305 1.89717 1.89454 1.86929 2.10117 2.09298 2.08849 2.09582 2.07932 2.10797 2.10897 2.07922 2.09500 2.09846 2.08333 2.10135 1.86102 1.91768 1.91176 1.94343 1.94116 1.88879 2.10261 2.08665 2.09391 2.10115 2.08755 2.09448 2.09538 2.09147 2.09633 2.09917 2.08817 2.09584 2.08468 2.09938 2.09912 2.08578 2.09903 2.09837 1.91996 1.92880 1.94396 1.89129 1.88970 1.88876 1.93130 1.97008 1.90948 1.88300 1.87944 1.88785 1.91160 1.98163 1.91682 1.88071 1.88393 1.88640 -0.81650 -2.92958 1.37484 -3.03987 -0.93159 1.14105 -0.01272 3.05389 -3.11094 -0.04432 1.77362 -0.34320 -2.39609 -1.41351 2.75285 0.69996 1.27454 -0.86751 -2.92585 -2.78041 1.36073 -0.69761 -1.00049 1.11172 -3.06850 3.04583 -1.12514 0.97782 3.05022 -1.12996 0.98412 -0.99057 1.11244 -3.05667 1.81590 -1.24387 -2.41677 0.80665 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0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00001 0.00007 -0.00002 -0.00013 0.00006 0.00003 0.00006 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00005 0.00001 0.00005 -0.00002 -0.00003 0.00006 0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00008 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00023 -0.00018 -0.00012 0.00009 0.00008 0.00008 -0.00011 -0.00005 -0.00021 -0.00015 0.00080 0.00082 0.00086 0.00091 0.00093 0.00097 -0.00024 -0.00019 -0.00016 -0.00019 -0.00013 -0.00011 -0.00019 -0.00016 -0.00016 -0.00020 -0.00018 -0.00018 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00010 0.00012 -0.00005 -0.00003 -0.00002 0.00000 0.00005 0.00012 0.00014 0.00021 0.00006 0.00013 0.00005 -0.00001 0.00012 0.00006 0.00018 0.00012 0.00009 0.00019 0.00007 0.00017 -0.00010 -0.00013 -0.00009 -0.00011 0.00005 0.00007 -0.00002 0.00000 -0.00006 -0.00005 0.00001 0.00002 0.00023 0.00017 0.00020 0.00018 0.00012 0.00015 0.00015 0.00009 0.00012 0.00001 0.00002 -0.00010 -0.00008 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00002 0.00002 0.00001 0.00001 0.00000 0.00015 0.00013 0.00014 0.00019 0.00017 0.00018 0.00016 0.00013 0.00015 -0.00007 -0.00004 -0.00009 -0.00006 0.00001 0.00000 0.00001 -0.00001 0.00006 0.00003 0.00009 0.00006 -0.00003 -0.00001 -0.00002 -0.00001 0.00021 -0.00002 0.00007 0.00000 -0.00003 0.00005 -0.00010 -0.00001 -0.00002 0.00008 0.00009 -0.00006 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00004 0.00006 0.00003 0.00003 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00012 0.00005 -0.00018 0.00015 -0.00001 0.00007 0.00014 -0.00005 -0.00006 -0.00002 -0.00016 0.00021 0.00007 -0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00004 0.00005 -0.00005 -0.00001 -0.00002 -0.00016 0.00011 0.00003 0.00012 -0.00009 0.00005 0.00001 0.00003 -0.00011 0.00009 -0.00007 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 -0.00002 0.00005 -0.00003 -0.00005 0.00004 0.00001 0.00006 0.00005 -0.00003 -0.00006 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00007 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00002 0.00008 0.00033 0.00030 0.00100 0.00100 0.00099 0.00016 0.00011 -0.00035 -0.00040 0.00253 0.00261 0.00274 0.00305 0.00313 0.00327 -0.00021 -0.00012 -0.00005 0.00004 0.00014 0.00020 -0.00049 -0.00048 -0.00044 -0.00070 -0.00069 -0.00065 -0.00010 -0.00004 -0.00006 0.00007 0.00013 0.00011 0.00051 0.00042 0.00031 0.00022 0.00043 0.00034 0.00049 0.00041 0.00068 0.00060 0.00047 0.00039 -0.00044 -0.00040 -0.00037 -0.00033 -0.00039 -0.00035 -0.00020 -0.00002 -0.00011 0.00007 0.00017 0.00025 0.00009 0.00016 -0.00015 -0.00022 -0.00007 -0.00013 0.00014 0.00013 0.00006 0.00005 0.00076 0.00074 0.00064 0.00057 0.00054 0.00045 0.00055 0.00053 0.00043 0.00004 -0.00001 -0.00014 -0.00019 0.00002 0.00001 0.00009 0.00007 0.00000 0.00002 -0.00007 -0.00005 -0.00001 -0.00002 0.00001 -0.00001 0.00080 0.00076 0.00077 0.00073 0.00069 0.00070 0.00079 0.00075 0.00076 0.00005 0.00013 0.00010 0.00018 0.00003 -0.00002 0.00005 0.00000 -0.00007 -0.00015 -0.00009 -0.00017 -0.00004 0.00001 -0.00003 0.00003 2.82607 2.80083 2.39905 2.59906 2.77358 1.93713 2.79583 2.79475 2.79177 2.90598 2.91819 2.97239 2.67699 2.68280 2.67328 2.68010 2.92775 2.08447 2.08786 2.11700 2.09277 2.67147 2.06550 2.67312 2.06525 2.66523 2.07056 2.66591 2.07033 2.88820 2.09891 2.09029 2.66996 2.07093 2.67009 2.07149 2.67389 2.07086 2.67454 2.07073 2.07104 2.07113 2.08881 2.08576 2.08776 2.08375 2.11579 2.08732 2.08812 2.11671 2.08756 2.01834 2.14058 2.02619 2.11561 1.97477 1.96447 1.94799 1.92605 1.84727 1.89722 1.95018 1.98778 1.84837 2.15026 2.05653 2.07358 2.12355 2.07360 2.08601 2.15868 2.14487 1.97707 1.95303 1.86441 1.91866 1.93178 1.90020 1.89488 1.95281 1.96402 1.88307 1.89706 1.89464 1.86921 2.10115 2.09297 2.08851 2.09582 2.07936 2.10793 2.10894 2.07927 2.09497 2.09842 2.08336 2.10136 1.86108 1.91773 1.91173 1.94337 1.94116 1.88878 2.10260 2.08667 2.09390 2.10113 2.08755 2.09450 2.09538 2.09147 2.09632 2.09919 2.08816 2.09583 2.08469 2.09937 2.09911 2.08579 2.09903 2.09836 1.91992 1.92880 1.94403 1.89128 1.88971 1.88873 1.93129 1.97009 1.90948 1.88301 1.87941 1.88787 1.91161 1.98166 1.91681 1.88074 1.88390 1.88638 -0.81642 -2.92925 1.37514 -3.03887 -0.93059 1.14204 -0.01257 3.05401 -3.11129 -0.04472 1.77615 -0.34060 -2.39335 -1.41046 2.75598 0.70323 1.27432 -0.86763 -2.92591 -2.78037 1.36086 -0.69742 -1.00098 1.11125 -3.06895 3.04513 -1.12583 0.97716 3.05012 -1.13000 0.98407 -0.99051 1.11257 -3.05655 1.81641 -1.24344 -2.41646 0.80687 -0.32292 2.90041 -0.01541 3.13473 -2.11254 1.03760 1.99703 -1.13601 -2.83250 0.38343 -0.67744 2.53849 1.47261 -1.59465 -3.06383 0.11361 -0.00473 -3.11048 3.06290 -0.07859 -0.00064 3.14105 -3.13777 0.01626 -0.00478 -3.13395 3.13546 0.00373 0.00223 -3.12951 3.08833 -1.01528 1.01220 -1.11750 1.06208 3.08956 0.96398 -3.13962 -1.11215 0.00647 -3.12930 3.11230 -0.02347 0.00420 -3.13600 3.13316 -0.00704 0.00434 3.14030 -3.13735 -0.00139 0.00094 -3.14059 3.13257 -0.00895 -3.10804 -1.02040 1.07973 1.08335 -3.11219 -1.01207 -1.02478 1.06287 -3.12019 -0.00273 -3.13877 3.13302 -0.00303 -0.00102 3.14077 3.13918 -0.00222 -0.00264 3.13341 -3.13858 -0.00254 -0.00155 3.13985 3.13998 -0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.009172 0.001981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.134219e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 5 15 8 8 9 27 10 23 24 6 7 8 11 13 12 14 10 25 26 28 29 16 30 17 31 18 32 19 33 22 34 35 20 36 21 37 20 38 21 39 40 41 42 43 44 45 46 47 48 49 50 1.4954 1.4821 1.2695 1.3754 1.4677 1.0251 1.4795 1.4789 1.4773 1.5377 1.5442 1.573 1.4166 1.4197 1.4146 1.4182 1.5493 1.1031 1.1048 1.1202 1.1074 1.4137 1.093 1.4145 1.0929 1.4104 1.0957 1.4107 1.0956 1.5284 1.1107 1.1061 1.4129 1.0959 1.4129 1.0962 1.415 1.0958 1.4153 1.0958 1.0959 1.096 1.1053 1.1037 1.1048 1.1027 1.1196 1.1046 1.105 1.1201 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 8 9 10 10 23 1 1 1 6 6 7 5 5 11 5 5 12 2 2 3 3 3 3 10 10 25 4 4 4 9 9 28 6 6 16 7 7 17 6 6 18 7 7 19 1 1 1 22 22 34 11 11 20 12 12 21 13 13 20 14 14 21 16 16 18 17 17 19 15 15 15 42 42 43 4 4 4 45 45 46 4 4 4 48 48 49 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 24 24 24 24 24 24 15 9 27 27 23 24 24 6 7 8 7 8 8 11 13 13 12 14 14 3 5 5 10 25 26 25 26 26 9 28 29 28 29 29 16 30 30 17 31 31 18 32 32 19 33 33 22 34 35 34 35 35 20 36 36 21 37 37 20 38 38 21 39 39 18 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 115.6495 122.6428 116.1026 121.2069 113.1466 112.5522 111.6032 110.3573 105.8446 108.7038 111.7464 113.8795 105.9 123.2012 117.8313 118.8055 121.6726 118.8085 119.517 123.6806 122.8945 113.2783 111.9018 106.8316 109.9246 110.6808 108.8664 108.574 111.8851 112.5294 107.8907 108.6999 108.5494 107.1022 120.3882 119.9187 119.6617 120.0818 119.1365 120.7778 120.8348 119.1308 120.0344 120.2331 119.3658 120.3987 106.6284 109.875 109.5358 111.3501 111.2204 108.2197 120.4708 119.5561 119.9722 120.3873 119.6078 120.0049 120.0562 119.8322 120.1108 120.2737 119.6433 120.0829 119.4432 120.2854 120.2706 119.5066 120.2655 120.2279 110.0059 110.5122 111.3809 108.363 108.2716 108.218 110.6552 112.8771 109.4053 107.8881 107.6842 108.1657 109.5266 113.539 109.8258 107.7565 107.9414 108.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 5 5 5 9 9 27 27 8 8 8 27 27 27 23 23 23 24 24 24 10 10 10 24 24 24 10 10 10 23 23 23 1 1 7 7 8 8 1 1 6 6 8 8 1 1 6 6 7 7 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 3 3 3 25 25 25 26 26 26 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 1 1 1 34 34 34 35 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 15 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 6 7 8 22 34 35 2 5 2 5 10 25 26 10 25 26 9 28 29 9 28 29 45 46 47 45 46 47 48 49 50 48 49 50 11 13 11 13 11 13 12 14 12 14 12 14 2 3 2 3 2 3 16 30 16 30 18 32 18 32 17 31 17 31 19 33 19 33 4 28 29 4 28 29 4 28 29 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 42 43 44 42 43 44 42 43 44 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 -46.782 -167.8527 78.7726 -174.1719 -53.376 65.3774 -0.7289 174.9753 -178.2437 -2.5396 101.6209 -19.664 -137.2857 -80.9884 157.7267 40.105 73.0256 -49.7048 -167.6391 -159.3057 77.9639 -39.9704 -57.3238 63.6969 -175.8124 174.5133 -64.466 56.0247 174.7646 -64.7417 56.3861 -56.7556 63.7381 -175.1341 104.0432 -71.2684 -138.4705 46.2179 -18.5266 166.1618 -0.9112 179.5834 -121.0785 59.416 114.3945 -65.111 -162.2656 21.9917 -38.7933 145.464 84.3962 -91.3465 -175.5333 6.5103 -0.2649 -178.2213 175.4815 -4.517 -0.042 179.9596 -179.7721 0.9439 -0.2701 -179.5541 179.6406 0.206 0.1242 -179.3103 176.9043 -58.2135 57.9579 -64.0608 60.8214 176.9927 55.2005 -179.9173 -63.746 0.368 -179.2954 178.3296 -1.3337 0.2396 -179.6799 179.5117 -0.4077 0.2487 179.9247 -179.7529 -0.0768 0.0541 -179.9411 179.4827 -0.5124 -178.1235 -58.5079 61.8196 62.0292 -178.3552 -58.0276 -58.7608 60.8548 -178.8176 -0.1589 -179.8457 179.503 -0.1837 -0.0603 179.9538 179.8588 -0.1271 -0.1473 179.5395 -179.8224 -0.1357 -0.0863 179.8996 179.9088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:22,23,24,15,20,21,16,18,17,19,11,13,12,14,9,10,6,7,8,5,3,4,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:50OO1NNCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s3;s4s9;s6;s7;s6;s7;s1;s11;s12;s13;s14;s16s18;s17s19;s15;s4;s4;s9;s9;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.239924 0.000000 2.724339 2.309361 0.000000 5.895395 4.582921 3.723517 0.000000 1.442038 2.438952 2.457906 5.979821 0.000000 2.444251 2.861499 3.820167 7.080639 1.532499 0.000000 2.426543 3.547669 2.948691 6.671118 1.533204 2.518326 0.000000 2.273706 1.231281 1.390915 4.585050 1.541237 2.581621 2.557146 0.000000 4.066836 2.849266 1.444184 2.445427 3.831836 5.063643 4.307503 2.485387 0.000000 4.441073 3.506029 2.447884 1.457210 4.606552 5.753001 5.370465 3.302534 1.521611 0.000000 3.651966 2.712587 4.301547 7.274388 2.500315 1.374915 3.309139 2.954224 5.312021 6.098522 0.000000 2.759313 4.796296 3.920859 7.576702 2.500232 3.308565 1.374533 3.726258 5.302389 6.235415 4.333109 0.000000 2.782124 4.089985 4.878810 8.090717 2.500044 1.374819 3.308702 3.750807 6.184005 6.705677 2.416033 3.596564 0.000000 3.634477 3.692399 3.173909 6.698295 2.500102 3.308150 1.374524 2.922845 4.253485 5.577533 3.596546 2.416049 4.332331 0.000000 1.413650 3.159444 3.221273 5.642286 2.350075 2.838514 3.696364 2.621394 4.276441 4.233673 3.855104 4.149105 3.035359 4.781565 0.000000 4.774440 3.912975 5.674714 8.480352 3.782037 2.380601 4.527577 4.306536 6.641227 7.342721 1.394898 5.381918 2.789691 4.808744 4.804247 0.000000 4.122200 5.912351 4.868173 8.442309 3.782001 4.527079 2.379993 4.856514 6.127689 7.192008 5.381955 1.394905 4.808777 2.789760 5.525818 6.365285 0.000000 4.147226 4.968047 6.123918 9.190202 3.781933 2.380646 4.527318 4.887515 7.357354 7.854314 2.789833 4.808871 1.394928 5.381289 4.175312 2.415940 5.888676 0.000000 4.752758 5.058266 4.289594 7.663876 3.781979 4.526807 2.380064 4.271359 5.246578 6.629846 4.808848 2.789854 5.381288 1.394943 6.015283 5.888626 2.416014 6.364704 0.000000 4.972565 4.896288 6.457718 9.364220 4.281301 2.748803 5.027116 5.111432 7.553998 8.134197 2.416140 5.580255 2.415899 5.579929 4.936239 1.394994 6.585722 1.394689 6.585439 0.000000 4.947694 6.020456 5.021185 8.481501 4.281267 5.026600 2.748063 5.075912 6.103561 7.366232 5.580271 2.416078 5.579922 2.415943 6.326014 6.585716 1.394949 6.585458 1.394772 7.034600 0.000000 2.384114 4.559613 4.207277 6.069203 3.684042 4.218441 4.807147 3.967418 5.114602 4.728617 5.318939 4.928362 4.087293 5.989555 1.513742 6.168133 6.235269 5.144112 7.103896 6.093520 7.208778 0.000000 6.498324 4.432268 4.192757 1.464363 6.294514 7.203651 7.018489 4.775344 2.857974 2.402715 7.116882 8.103452 8.332884 6.847061 6.211311 8.230066 8.963495 9.301673 7.846161 9.255840 8.848231 6.887450 0.000000 6.616016 5.576169 4.849560 1.464268 6.931492 7.963482 7.767117 5.618571 3.752802 2.402575 8.229907 8.581048 8.835052 7.956931 6.123709 9.361339 9.524607 9.897579 8.966513 10.136603 9.700464 6.256556 2.402627 0.000000 4.598206 2.521232 2.046458 2.752511 4.063295 5.073497 4.572234 2.587707 1.093451 2.191205 5.031358 5.740489 6.313864 4.289945 4.742153 6.295326 6.546953 7.360818 5.321110 7.352914 6.367278 5.772405 2.563717 4.120791 0.000000 4.682970 3.810178 2.050810 2.713118 4.459883 5.804169 4.597776 3.298532 1.095723 2.167949 6.094214 5.470044 6.917370 4.383158 5.101677 7.457452 6.080137 8.143989 5.124454 8.378932 5.927624 5.831900 3.242879 4.065389 1.772713 0.000000 2.546727 3.201734 1.015590 4.249005 2.569187 4.082396 2.698830 2.087617 2.119793 2.973850 4.795126 3.368969 4.975349 3.096616 3.348018 6.170027 4.228857 6.311162 4.015371 6.818209 4.502162 4.109100 4.938976 5.298341 2.914699 2.310428 0.000000 4.177301 3.060437 2.695514 2.119667 4.381883 5.310842 5.419857 3.093437 2.160434 1.098342 5.615864 6.327441 6.194707 5.762163 3.656266 6.756205 7.429924 7.244539 6.954934 7.491299 7.705203 4.196946 2.701540 2.667351 2.547802 3.074982 3.361362 0.000000 4.264513 4.164302 2.675580 2.101163 4.729434 5.990550 5.409773 3.685210 2.141554 1.097804 6.557199 6.056630 6.793203 5.790937 4.120790 7.823990 6.990648 8.022864 6.761860 8.479375 7.306741 4.306628 3.358377 2.641686 3.076615 2.488193 2.833434 1.760723 0.000000 4.057080 2.279907 3.975855 6.772573 2.748589 2.173753 3.391809 2.721491 4.792579 5.722549 1.083808 4.617942 3.412428 3.294255 4.318465 2.124894 5.552723 3.871080 4.512190 3.379507 5.509018 5.829814 6.466673 7.838308 4.339224 5.532398 4.597120 5.336934 6.312201 0.000000 2.473502 5.141320 4.311579 7.839241 2.727836 3.398450 2.163340 4.071642 5.726814 6.435324 4.628680 1.085080 3.314871 3.407458 3.771568 5.574812 2.140064 4.543475 3.874719 5.539597 3.390868 4.301195 8.476748 8.695950 6.263181 5.981552 3.721577 6.427872 6.136071 5.105095 0.000000 2.501958 4.664166 5.005597 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9.484158 8.855021 9.060574 9.653445 7.780328 1.119617 2.787755 3.336524 4.255953 5.576792 2.579608 3.733050 5.636109 8.599690 9.258022 7.308594 5.992032 7.652936 7.585923 10.277849 10.569047 9.220884 9.884774 10.550246 8.015326 8.778353 7.388810 1.796606 0.000000 8.000862 5.807677 5.450613 2.119613 7.660037 8.496859 8.346182 6.123447 4.051611 3.414087 8.145589 9.073241 9.898613 8.547967 8.062492 9.273212 9.917919 10.845136 9.436496 10.568738 10.090200 8.650604 1.104558 2.661579 3.793014 4.203123 6.155350 3.744213 4.209616 7.130895 9.164225 10.337841 8.207248 7.133788 8.856950 9.246182 10.605996 11.906143 9.790156 11.454236 10.888420 8.966373 9.603755 8.060303 1.782090 1.801306 0.000000 8.063847 6.885422 5.836322 2.120100 8.158423 9.052596 9.029605 6.811320 4.590004 3.407902 8.760905 9.552196 10.410247 9.577943 7.833362 9.883466 10.540312 11.369323 10.559419 11.135846 11.014271 8.030709 2.668896 1.104986 4.904439 4.595908 6.219806 3.898340 3.569230 7.804952 9.363153 10.805875 9.396800 6.911175 8.706701 9.885744 11.085737 12.405008 11.115140 12.021594 11.874511 8.146402 9.027639 7.319352 3.659512 3.114703 2.406032 0.000000 7.210369 6.138936 5.272925 2.181502 7.317750 7.986138 8.423898 6.066458 4.313464 2.816884 7.525279 9.078823 9.336552 9.037754 6.728788 8.525459 10.222938 10.158188 10.182389 9.798571 10.734778 7.023733 2.791523 1.120107 4.687964 4.701063 5.675344 2.833169 2.917122 6.564568 8.855302 9.851692 8.770420 5.712555 7.476729 8.442728 10.845949 11.203844 10.775404 10.618265 11.690018 6.994732 8.091657 6.496989 3.818723 2.669866 3.101764 1.797377 0.000000 6.812626 6.418706 4.935216 2.123652 7.177748 8.115363 8.127463 6.042908 3.982360 2.688603 7.960236 8.515583 9.391034 8.901123 6.464570 9.107087 9.595776 10.378438 9.934909 10.255846 10.259320 6.451207 3.400231 1.104681 4.662005 3.986570 5.076858 3.290228 2.300521 7.123885 8.163448 9.720213 8.850773 5.621970 7.384367 9.226785 10.066374 11.365224 10.633052 11.165035 11.167579 6.522727 7.436032 5.694121 4.236005 3.808677 3.655242 1.786993 1.800857 0.000000 0.2884792 0.1482800 0.1263943 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= 277 278 278 278 278 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16619 LenP2D= 51083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.54D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 281 281 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1035.78316129907 -1035.82682052930 -0.043659230228 -1036.08222727018 -0.255406740879 -1035.07178852131 1.010438748870 -1036.14497936936 -1.073190848054 -1036.24045402136 -0.095474652001 -1036.24280782498 -0.002353803614 -1036.24304124404 -0.000233419067 -1036.24311838318 -0.000077139136 -1036.24312469831 -0.000006315136 -1036.24306965368 0.000055044633 -1036.24307528786 -0.000005634182 -1036.24307284545 0.000002442413 -1036.24307571585 -0.000002870397 -1036.24307581214 -0.000000096294 -1036.24307581322 -0.000000001079 -1036.24307581345 -0.000000000225 -1036.24307581348 -0.000000000039 -1036.24307581355 -0.000000000062 -1036.24307581 19 1.032769178738e+03 -6.656983614452e+03 2.466298845868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 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. 2.54776117e-01 3.17903381e-01 -4.34980446e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018990297 0.018292260 -0.027592278 0.022525738 -0.032693194 0.034016072 -0.018593348 -0.007400617 -0.001916983 0.009461867 0.004281447 0.000084403 -0.002237008 0.004400538 0.007083350 0.037697934 0.034266229 -0.007307246 0.023613411 -0.047685392 -0.008549906 -0.004369689 0.044365736 -0.002674873 -0.006916002 0.004383665 0.001422637 0.002003063 0.008662459 -0.000924377 -0.011803215 -0.005298155 0.029755540 -0.015276189 0.011650813 -0.020277760 -0.021948231 -0.010644415 -0.013755639 -0.001045891 0.016119490 0.021915701 0.023343961 -0.033286309 -0.027121209 -0.003128759 -0.003751665 0.010725409 -0.006751110 0.006013036 -0.008799093 -0.008836156 -0.004354552 -0.008223234 0.000853591 0.005853848 0.011898797 -0.007927942 -0.010832493 0.004627870 -0.005088006 0.013133486 0.000581440 -0.003335219 0.007428297 -0.010080477 0.011306578 0.006559389 0.009032317 0.006448562 0.007764626 -0.004094389 0.002707561 -0.004016636 0.004803465 0.007304284 0.004710586 0.000880775 -0.005524733 0.000438322 -0.004442181 -0.007268808 -0.013064807 0.001949583 0.001762242 0.002658912 -0.005780673 0.006889434 0.001960655 -0.001490461 0.003467745 -0.006149629 -0.003015709 0.004942960 0.003960088 -0.005266688 0.004680405 -0.005028738 0.003119681 0.005253294 0.002074437 0.012251606 -0.008435717 -0.002098927 0.008591943 -0.000166701 -0.002013439 0.006259758 -0.003433015 0.002895871 -0.005026308 -0.004563398 -0.002548740 -0.004325056 0.000651412 0.003679028 0.005596113 -0.004617270 -0.004970896 0.001966568 -0.002392904 0.006318125 0.000559147 0.002514244 -0.005997002 0.000029641 -0.005168032 -0.001098386 -0.005146647 0.005300476 0.003797242 -0.002271030 -0.005328493 0.002784577 0.002085514 -0.006877587 -0.011854241 0.003419474 0.006209187 -0.000971596 -0.001277354 0.004886401 0.000393380 0.003606156 -0.001792792 -0.014903574 -0.000980980 -0.002007839 0.001816861 -0.005922408 0.047685392 0.012060660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.28578079683 -1036.28579587240 -0.000015075567 -1036.28579577443 0.000000097964 -1036.28579592314 -0.000000148710 -1036.28579593440 -0.000000011255 -1036.28579593846 -0.000000004058 -1036.28579593892 -0.000000000459 -1036.28579593882 0.000000000100 -1036.28579594 8 1.030957741414e+03 -6.548641788527e+03 2.413329342285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.775750 -18.730959 -14.022203 -13.990859 -9.996459 -9.977518 -9.947014 -9.927515 -9.921387 -9.915656 -9.913533 -9.911377 -9.907661 -9.906375 -9.904933 -9.904292 -9.902398 -9.901079 -9.900847 -9.900521 -9.899616 -9.897191 -9.896142 -9.894939 -0.951913 -0.932791 -0.844925 -0.831275 -0.780926 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0.77754 0.90532 0.95907 0.03382 0.13545 0.21954 1.17438 0.81419 0.73552 0.61146 0.80362 0.88941 0.92591 0.02965 0.15560 0.19014 1.17438 0.81397 0.75318 0.56507 0.94430 0.85736 0.81280 0.20719 0.08629 0.17359 1.17438 0.81401 0.74980 0.56592 0.78514 0.88917 0.94153 0.21048 0.06836 0.22728 1.17438 0.81398 0.75219 0.56007 0.90800 0.88586 0.82091 0.06958 0.15038 0.22595 1.17437 0.81400 0.75257 0.55228 0.78285 0.89927 0.93474 0.17847 0.07041 0.18945 1.17442 0.81418 0.74523 0.61458 0.94681 0.72679 0.90706 0.18090 0.06831 0.05805 1.17441 0.81412 0.75351 0.53723 0.90656 0.87782 0.82223 -0.02136 0.16633 0.22077 1.17441 0.81413 0.75362 0.52784 0.78561 0.89020 0.92846 0.20378 0.07438 0.06928 1.17440 0.81412 0.75333 0.53979 0.92880 0.86498 0.81427 0.15862 0.04676 0.14940 1.17441 0.81412 0.75443 0.53163 0.78511 0.88930 0.93123 0.21174 0.05215 0.09427 1.17443 0.81415 0.75552 0.54219 0.91362 0.87483 0.81160 0.05392 0.14068 0.16127 1.17442 0.81416 0.75499 0.53931 0.78765 0.90421 0.90982 0.22865 0.15907 -0.02548 1.17423 0.81433 0.72539 0.68844 0.92635 0.92313 0.86597 0.22644 0.21646 0.12658 1.17429 0.81434 0.73392 0.69223 0.94752 0.93752 0.79081 0.22122 0.21663 0.08632 1.17431 0.81434 0.73476 0.68325 0.87334 0.87924 0.91842 0.16359 0.17199 0.20263 0.51028 0.24075 0.51188 0.25252 0.48471 0.17790 0.51010 0.28740 0.51632 0.28643 0.51339 0.21714 0.51275 0.20696 0.51463 0.22913 0.51203 0.21886 0.51520 0.28401 0.51395 0.25426 0.51612 0.25827 0.51646 0.26066 0.51615 0.25777 0.51611 0.25805 0.51595 0.25650 0.51612 0.25792 0.50752 0.27943 0.50827 0.25918 0.50982 0.27815 0.51505 0.25223 0.50817 0.30025 0.51323 0.26569 0.51310 0.26320 0.50902 0.30207 0.51405 0.26160 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.325401 -0.265445 -0.346399 -0.082964 -0.054041 0.407292 0.349023 0.132683 -0.384809 -0.329882 -0.388127 -0.426062 -0.361300 -0.348400 -0.236322 -0.251610 -0.221722 -0.244458 -0.238385 -0.242191 -0.246799 -0.687308 -0.614798 -0.615879 0.248971 0.235601 0.337390 0.202501 0.197250 0.269468 0.280292 0.256238 0.269111 0.200791 0.231783 0.225616 0.222885 0.226081 0.225846 0.227558 0.225960 0.213050 0.232547 0.212024 0.232725 0.191574 0.221088 0.223698 0.188908 0.224351 0.00000 3.92220138e-01 -7.37113047e-01 -9.73778290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9969 -1.8736 -2.4751 3.2604 -131.6234 -134.7731 -141.3770 -4.8119 -1.1954 -0.6634 4.3011 1.1514 -5.4525 -4.8119 -1.1954 -0.6634 -27.4915 4.0080 -17.4609 -55.9649 -34.4422 15.2505 -13.6607 0.0736 12.7081 7.9319 -7386.6719 -3190.8926 -1746.2506 127.5259 37.2247 78.6889 -2.8129 -77.4839 76.2812 -1776.2727 -1552.4440 -762.3391 24.1107 -68.3487 35.8105 0 -1036.2857959 6.937E-9 1.123E-5 3.1977694,0.8560429,-4.0538123,-3.5775477,-0.888742,-0.4932294 C01 [X(C20H26N2O2)] 0.3922201 -0.737113 -0.9737783 @ -0.000015153 0.000019104 -0.000031019 0.000013474 0.000006432 0.000027661 0.000017781 0.000021452 0.000001524 -0.000009742 -0.000011994 0.000004369 0.000046115 -0.000024041 0.000037787 -0.000051005 0.000003974 -0.000011175 -0.000020206 0.000029160 -0.000000621 -0.000020007 0.000012391 -0.000024338 -0.000004405 -0.000015227 -0.000007843 0.000018876 0.000014456 -0.000004010 0.000015459 -0.000019158 -0.000000446 0.000006787 -0.000023311 0.000006364 0.000028994 0.000017878 0.000003794 0.000009180 -0.000012525 0.000004569 0.000005743 -0.000004856 -0.000005700 0.000001410 -0.000001111 0.000007769 -0.000004913 0.000009358 -0.000006794 -0.000004978 -0.000010854 0.000005652 -0.000000893 0.000004619 -0.000002847 0.000000480 0.000005553 -0.000004766 -0.000002088 -0.000004181 0.000000235 0.000007760 -0.000001735 0.000010438 0.000001592 -0.000003155 -0.000000425 0.000002128 0.000006064 -0.000001558 0.000004866 -0.000001085 0.000000892 -0.000007255 0.000012857 0.000004756 -0.000007054 -0.000023396 -0.000008705 -0.000008176 -0.000002516 0.000001819 0.000002845 -0.000006936 -0.000003981 -0.000010425 0.000003376 0.000004396 0.000000530 0.000004355 -0.000003107 -0.000005888 -0.000005393 -0.000001166 -0.000001145 0.000002161 0.000001164 0.000004243 -0.000001317 0.000001605 -0.000001498 -0.000004846 -0.000000641 0.000000154 -0.000003496 -0.000001482 -0.000000997 -0.000001626 -0.000001738 -0.000000959 -0.000001001 -0.000000351 -0.000001317 0.000001481 0.000001628 -0.000001357 0.000000716 0.000005239 0.000000018 0.000001113 0.000001157 -0.000003842 -0.000005917 0.000000006 -0.000002545 0.000003479 0.000000988 0.000002555 -0.000001746 -0.000001750 -0.000002628 0.000008231 0.000000046 -0.000003365 -0.000001045 -0.000000004 0.000001088 0.000001936 -0.000001262 0.000000452 0.000002604 -0.000002517 -0.000001468 -0.000001915 -0.000001896 0.000000780 0.000001630 -0.000003717 300.2261999999998 AuxInfo=1/0/N:22,23,24,15,20,21,16,18,17,19,11,13,12,14,9,10,6,7,8,5,3,4,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:50OO1NNCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s3;s4s9;s6;s7;s6;s7;s1;s11;s12;s13;s14;s16s18;s17s19;s15;s4;s4;s9;s9;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000029248 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:22,23,24,15,20,21,16,18,17,19,11,13,12,14,9,10,6,7,8,5,3,4,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:50OO1NNCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s3;s4s9;s6;s7;s6;s7;s1;s11;s12;s13;s14;s16s18;s17s19;s15;s4;s4;s9;s9;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11725.inp" -scrdir="/scratch/" chk=000029248-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 000029248 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000223 0.000047 0.108467 0.024439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.431987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2068.0689287733 292 680 292 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:22,23,24,15,20,21,16,18,17,19,11,13,12,14,9,10,6,7,8,5,3,4,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:50OO1NNCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s3;s4s9;s6;s7;s6;s7;s1;s11;s12;s13;s14;s16s18;s17s19;s15;s4;s4;s9;s9;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.679240 0.000000 2.650125 2.332329 0.000000 6.203299 4.817272 3.806122 0.000000 1.495378 2.500944 2.464900 6.140184 0.000000 2.490113 3.016557 3.741954 7.087919 1.537738 0.000000 2.425203 3.200668 3.215460 6.957446 1.544192 2.551217 0.000000 2.493771 1.269486 1.375365 4.737611 1.572953 2.607132 2.487884 0.000000 4.094447 2.876712 1.467730 2.509625 3.866495 5.040237 4.486668 2.494714 0.000000 4.761199 3.734526 2.500200 1.479540 4.751108 5.691748 5.691483 3.442170 1.549299 0.000000 3.493791 2.971728 4.154213 6.897062 2.599427 1.416593 3.786048 2.990707 5.212235 5.575057 0.000000 2.705527 4.453109 3.845080 7.557352 2.584521 3.664105 1.414647 3.553788 5.088450 6.321559 5.001010 0.000000 3.132688 4.338571 4.957307 8.451842 2.533497 1.419689 2.971397 3.898958 6.329067 7.034534 2.441377 3.769393 0.000000 3.759938 3.221664 4.002481 7.461126 2.550811 3.098926 1.418244 3.052587 5.028229 6.326958 4.095276 2.447364 3.451164 0.000000 1.482146 4.245071 3.253820 6.173851 2.520255 2.892146 3.797214 3.194759 4.523064 4.707654 3.416974 4.167425 3.565116 5.027309 0.000000 4.661073 4.262932 5.558506 8.113779 3.887727 2.455855 4.933521 4.400729 6.583677 6.829854 1.413663 6.098394 2.815877 5.109292 4.391974 0.000000 4.118433 5.432406 4.988033 8.546253 3.879894 4.833702 2.451151 4.707376 6.065121 7.423906 6.166301 1.414534 4.753459 2.822428 5.575013 7.188815 0.000000 4.395136 5.309218 6.181007 9.469637 3.844696 2.461147 4.341368 5.062738 7.498244 8.064056 2.825323 5.136985 1.410366 4.612679 4.505459 2.442084 6.021476 0.000000 4.873421 4.477612 5.106910 8.457385 3.855784 4.420241 2.452835 4.339182 6.011125 7.424629 5.457049 2.825570 4.505914 1.410726 6.240803 6.371548 2.443224 5.582127 0.000000 5.034903 5.283158 6.438006 9.325148 4.380978 2.846742 5.165251 5.270417 7.612777 7.980514 2.453645 6.162636 2.447499 5.333116 4.863525 1.412882 7.135167 1.414960 6.433286 0.000000 5.022909 5.448844 5.530482 8.962310 4.382183 5.146718 2.838340 5.032012 6.478218 7.922809 6.363287 2.453432 5.069989 2.450783 6.475919 7.312708 1.412945 6.222210 1.415303 7.259681 0.000000 2.414356 5.569910 4.086154 6.609953 3.805004 4.344847 4.818577 4.421679 5.201421 5.240082 4.930638 4.782483 4.798373 6.172808 1.528364 5.815539 6.108891 5.699753 7.245340 6.161828 7.224314 0.000000 6.967831 4.765620 4.451820 1.478925 6.599791 7.402969 7.354171 5.067064 3.120194 2.469109 7.049193 8.135232 8.808055 7.594268 7.019294 8.191635 9.045871 9.746214 8.559412 9.477305 9.244069 7.687776 0.000000 7.042975 6.050359 4.925772 1.477348 7.182267 8.044048 8.136056 5.892818 3.805479 2.459311 7.760479 8.678596 9.388277 8.757144 6.750511 8.883891 9.739764 10.334361 9.805571 10.113135 10.264766 6.971889 2.445122 0.000000 4.666213 2.443974 2.075706 2.812868 4.083701 5.122629 4.572713 2.559091 1.103056 2.196392 5.179518 5.361801 6.441221 4.798585 5.192005 6.513436 6.220209 7.555866 5.738999 7.591884 6.391227 6.066757 2.863004 4.246493 0.000000 4.553439 3.786462 2.116623 2.716909 4.494741 5.826059 4.852178 3.297848 1.104827 2.174390 6.166860 5.187783 7.022156 5.424388 5.119073 7.561860 6.013698 8.273047 6.215101 8.513783 6.486327 5.562664 3.481873 3.959127 1.792694 0.000000 2.119529 3.210925 1.025057 4.330887 2.504053 3.886336 3.185154 2.045229 2.182667 3.013283 4.515613 3.470921 4.925115 4.253487 2.785164 5.885093 4.676207 6.203151 5.279294 6.615178 5.461729 3.327858 5.203404 5.283761 2.995132 2.469164 0.000000 4.714703 3.375452 2.736743 2.171195 4.563912 5.226632 5.701419 3.274605 2.183610 1.120238 4.863460 6.518976 6.608521 6.277164 4.463775 6.016690 7.701080 7.497118 7.494002 7.247771 8.137787 5.206491 2.701955 2.910476 2.530624 3.093723 3.365013 0.000000 4.547669 4.414863 2.727213 2.102886 4.884205 5.868690 5.877717 3.838221 2.172176 1.107429 5.862608 6.324507 7.123501 6.722611 4.326294 7.098807 7.485645 8.168904 7.820586 8.163490 8.166308 4.559469 3.394847 2.542224 3.095255 2.515281 2.858164 1.791922 0.000000 3.726408 2.365260 3.678928 5.974537 2.827040 2.178531 4.109967 2.609295 4.505463 4.729370 1.093023 5.369487 3.435311 4.387004 3.580032 2.173126 6.559394 3.918036 5.781700 3.439730 6.738843 5.071097 6.041498 6.832805 4.407488 5.537271 4.221992 3.931102 5.131784 0.000000 2.278946 4.894926 3.829836 7.469612 2.780975 3.903953 2.168209 3.802587 5.118247 6.191859 5.226166 1.092882 4.002989 3.433555 3.635608 6.323175 2.185731 5.355216 3.918381 6.384578 3.447325 3.953169 8.227348 8.456127 5.602761 5.165158 3.191919 6.436024 6.004931 5.586184 0.000000 3.074935 4.830057 5.135244 8.823344 2.702692 2.174983 2.656716 4.223770 6.559216 7.405258 3.432143 3.087373 1.095693 3.262589 3.799268 3.911564 3.942033 2.176375 4.081536 3.440702 4.376392 4.807613 9.267690 9.796320 6.735348 7.105547 4.947705 7.129776 7.425374 4.339014 3.312554 0.000000 4.157344 2.681255 4.096962 7.283674 2.728841 2.922408 2.176145 2.926702 4.999643 6.191009 3.576722 3.437049 3.474137 1.095575 5.220072 4.524201 3.917959 4.448330 2.180500 4.902934 3.445549 6.528472 7.240732 8.586661 4.597080 5.565563 4.564094 5.986699 6.717964 3.776940 4.332852 3.613468 0.000000 2.133002 3.759712 2.832675 5.285153 2.741072 3.107579 4.188197 2.856985 3.891723 3.831208 3.230786 4.778764 4.103238 5.272515 1.110688 4.284067 6.188083 4.972898 6.573552 5.054335 6.968156 2.192156 6.085524 5.817398 4.541847 4.627568 2.623742 3.452390 3.517309 3.061136 4.375483 4.530553 5.285806 0.000000 2.125255 4.628730 4.124933 7.052620 2.824805 2.593048 4.095560 3.750747 5.420190 5.583991 3.014914 4.566350 2.983655 5.212266 1.106125 3.695154 5.934235 3.667273 6.441980 3.984348 6.753594 2.187060 7.787005 7.612028 5.966870 6.101691 3.782190 5.177434 5.281100 3.444325 4.127503 3.368185 5.319015 1.795935 0.000000 5.535514 4.704707 6.131134 8.237707 4.770217 3.444548 5.883389 5.021989 6.988297 7.054750 2.174348 7.097897 3.911720 5.986880 5.114164 1.095885 8.199166 3.436981 7.258861 2.178130 8.275721 6.507440 8.197943 8.919574 6.854310 8.027973 6.551484 6.126037 7.382641 2.495251 7.319248 5.007393 5.286302 4.820554 4.452140 0.000000 4.724023 6.420740 5.709529 9.168715 4.758398 5.741951 3.441393 5.605710 6.748181 8.077474 7.108669 2.175932 5.567886 3.918597 6.130125 8.115341 1.096181 6.806168 3.438424 7.992475 2.178784 6.422398 9.772405 10.304915 7.004908 6.563039 5.253961 8.444145 8.031756 7.518044 2.515399 4.658386 5.014122 6.827288 6.525048 9.146524 0.000000 5.131267 6.321488 7.111757 10.500405 4.706678 3.450633 4.983792 6.030069 8.469784 9.080438 3.921151 5.580952 2.174330 5.221493 5.283572 3.437558 6.307184 1.095847 5.993213 2.181458 6.498750 6.318437 10.808226 11.363327 8.548392 9.190611 7.052428 8.550287 9.139965 5.013841 5.782063 2.503925 5.172324 5.878061 4.407258 4.346250 6.991831 0.000000 5.864238 4.936888 5.891480 9.018084 4.722828 5.115253 3.443004 5.047882 6.659009 8.076198 5.988912 3.921333 5.190084 2.172562 7.181227 6.793428 3.438199 6.105376 1.095779 6.852424 2.181413 8.260900 8.955944 10.412671 6.228447 6.885895 6.185830 8.103711 8.578578 6.279995 5.014125 4.869013 2.507099 7.439949 7.332068 7.603023 4.347051 6.484182 0.000000 6.087832 6.281236 7.505644 10.266910 5.476663 3.942674 6.225828 6.337781 8.648665 8.947441 3.447000 7.194120 3.441801 6.324103 5.821425 2.181537 8.113802 2.183253 7.354698 1.095943 8.191308 7.048599 10.372935 11.002899 8.603738 9.572766 7.689231 8.158167 9.130897 4.344181 7.411190 4.347867 5.856414 6.000563 4.873184 2.513059 8.950153 2.517167 7.696761 0.000000 6.083729 6.443257 6.536207 9.847484 5.478140 6.205905 3.934331 6.084762 7.397342 8.878228 7.409586 3.447048 6.043785 3.444075 7.541478 8.308668 2.181420 7.119802 2.183144 8.188771 1.095992 8.227260 10.094195 11.172147 7.271091 7.317760 6.461275 9.141324 9.133474 7.793425 4.355265 5.303649 4.352089 8.052538 7.813725 9.266911 2.513506 7.297401 2.516334 9.074243 0.000000 3.387640 6.236870 4.860500 6.925750 4.662321 4.975123 5.806644 5.184025 5.847919 5.613908 5.323507 5.857055 5.415762 7.119291 2.171083 6.039617 7.193067 6.116674 8.249598 6.407936 8.287706 1.105343 8.024498 7.080221 6.722857 6.271635 4.198758 5.468567 4.859898 5.425428 5.043916 5.553884 7.380872 2.545822 2.520497 6.603176 7.508119 6.723840 9.240924 7.191229 9.300435 0.000000 2.650245 6.187914 4.763174 7.567288 4.098278 4.594957 4.848087 5.002152 5.978607 6.195320 5.394208 4.562442 4.739042 6.237911 2.176306 6.193228 5.783789 5.627465 7.176150 6.301347 6.988903 1.103727 8.640866 7.986554 6.815871 6.251146 3.925946 6.211862 5.534392 5.717061 3.629131 4.535082 6.727510 3.107509 2.540683 6.991237 5.963555 6.076441 8.226115 7.157897 7.933328 1.791280 0.000000 2.691202 5.597322 3.738281 5.971831 4.074039 4.924304 4.967593 4.405446 4.670882 4.696438 5.529757 4.820281 5.531368 6.328435 2.188059 6.566674 6.090247 6.563960 7.337749 7.031766 7.242262 1.104786 7.164248 6.306530 5.643719 4.860241 2.870879 4.880790 3.901811 5.506793 3.954171 5.477683 6.737288 2.540859 3.111035 7.232375 6.338956 7.224213 8.364942 7.969345 8.215043 1.791106 1.789192 0.000000 6.696554 4.158993 4.101520 2.133901 6.152918 6.998143 6.733316 4.585671 2.784118 2.720217 6.735171 7.548034 8.379834 6.822631 6.960812 7.920387 8.354519 9.359370 7.702647 9.161049 8.429331 7.749616 1.102654 3.404337 2.190379 3.137861 4.949806 2.982333 3.763326 5.771330 7.766484 8.795646 6.455565 6.111476 7.711948 7.999141 9.117442 10.403448 8.028336 10.083187 9.236361 8.216467 8.627576 7.257386 0.000000 7.112111 4.726903 4.773158 2.174441 6.673619 7.259197 7.580902 5.170013 3.647960 2.810701 6.699606 8.494648 8.678871 7.788214 7.004813 7.714257 9.485079 9.484158 8.855021 9.060574 9.653444 7.780328 1.119617 2.787755 3.336524 4.255953 5.576792 2.579607 3.733050 5.636108 8.599690 9.258023 7.308594 5.992033 7.652936 7.585923 10.277849 10.569047 9.220884 9.884774 10.550246 8.015326 8.778353 7.388809 1.796607 0.000000 8.000862 5.807677 5.450613 2.119614 7.660038 8.496859 8.346182 6.123447 4.051611 3.414087 8.145590 9.073241 9.898613 8.547967 8.062492 9.273212 9.917920 10.845136 9.436496 10.568738 10.090200 8.650604 1.104559 2.661579 3.793014 4.203123 6.155350 3.744213 4.209616 7.130895 9.164226 10.337842 8.207249 7.133789 8.856951 9.246182 10.605996 11.906143 9.790156 11.454236 10.888420 8.966373 9.603755 8.060303 1.782091 1.801306 0.000000 8.063847 6.885421 5.836321 2.120101 8.158423 9.052596 9.029605 6.811320 4.590004 3.407901 8.760905 9.552196 10.410247 9.577943 7.833362 9.883466 10.540312 11.369323 10.559418 11.135846 11.014270 8.030708 2.668896 1.104986 4.904438 4.595908 6.219806 3.898340 3.569229 7.804952 9.363153 10.805875 9.396800 6.911174 8.706701 9.885744 11.085736 12.405008 11.115140 12.021593 11.874511 8.146401 9.027638 7.319351 3.659512 3.114704 2.406032 0.000000 7.210369 6.138936 5.272925 2.181502 7.317750 7.986138 8.423898 6.066458 4.313464 2.816883 7.525279 9.078823 9.336552 9.037754 6.728789 8.525458 10.222938 10.158188 10.182389 9.798571 10.734778 7.023733 2.791523 1.120106 4.687964 4.701063 5.675344 2.833170 2.917122 6.564568 8.855303 9.851692 8.770420 5.712556 7.476729 8.442729 10.845949 11.203844 10.775404 10.618265 11.690018 6.994732 8.091657 6.496989 3.818723 2.669865 3.101763 1.797377 0.000000 6.812626 6.418705 4.935216 2.123652 7.177747 8.115363 8.127463 6.042908 3.982360 2.688603 7.960236 8.515583 9.391034 8.901122 6.464570 9.107086 9.595776 10.378438 9.934908 10.255845 10.259319 6.451206 3.400231 1.104681 4.662004 3.986571 5.076857 3.290228 2.300521 7.123885 8.163448 9.720213 8.850773 5.621970 7.384367 9.226784 10.066373 11.365224 10.633051 11.165034 11.167578 6.522726 7.436031 5.694120 4.236005 3.808677 3.655241 1.786993 1.800856 0.000000 C20H26N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:22,23,24,15,20,21,16,18,17,19,11,13,12,14,9,10,6,7,8,5,3,4,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:50OO1NNCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s3;s4s9;s6;s7;s6;s7;s1;s11;s12;s13;s14;s16s18;s17s19;s15;s4;s4;s9;s9;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2884793 0.1482800 0.1263943 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= 19306 NPrTT= 97602 LenC2= 16619 LenP2D= 51083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.54D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 282 282 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1035.85650955092 -1035.82383816058 0.032671390341 -1036.10177537729 -0.277937216712 -1036.09347834237 0.008297034923 -1036.25475365523 -0.161275312866 -1036.28362012990 -0.028866474669 -1036.28513152010 -0.001511390197 -1036.28569010796 -0.000558587861 -1036.28571367152 -0.000023563558 -1036.28578809915 -0.000074427631 -1036.28578493227 0.000003166886 -1036.28578926267 -0.000004330402 -1036.28578921762 0.000000045049 -1036.28578933344 -0.000000115819 -1036.28578934905 -0.000000015613 -1036.28578934966 -0.000000000608 -1036.28578934962 0.000000000036 -1036.28578934968 -0.000000000054 -1036.28578935 18 1.030957770497e+03 -6.548641576271e+03 2.413329087651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591409. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.55D+02 6.93D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.36D+02 2.58D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.87D-01 4.87D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 9.07D-05 5.88D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 89 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.88D-08 1.39D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 5 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.58D-12 8.99D-08. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 7.94D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.65D-15 Solved reduced A of dimension 697 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.175 11.459 241.165 -6.444 15.824 207.016 390.245 27.683 413.309 -1.090 59.518 413.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6603.800S Wed May 3 10:42:07 2017 -18.77576 -18.73094 -14.02221 -13.99086 -9.99645 -9.97751 -9.94701 -9.92752 -9.92139 -9.91565 -9.91355 -9.91138 -9.90766 -9.90638 -9.90494 -9.90430 -9.90240 -9.90108 -9.90086 -9.90053 -9.89962 -9.89720 -9.89615 -9.89494 -0.95191 -0.93279 -0.84492 -0.83127 -0.78093 -0.76966 -0.72288 -0.68310 -0.68077 -0.67322 -0.66872 -0.66652 -0.63527 -0.62146 -0.59204 -0.56244 -0.54655 -0.53782 -0.53540 -0.52977 -0.52111 -0.50987 -0.47468 -0.46537 -0.45829 -0.43972 -0.42719 -0.42242 -0.41444 -0.41205 -0.40797 -0.39341 -0.39180 -0.38687 -0.38511 -0.37769 -0.37235 -0.36905 -0.36583 -0.35747 -0.35165 -0.34499 -0.34045 -0.33952 -0.32983 -0.32558 -0.32256 -0.31886 -0.31560 -0.31281 -0.31123 -0.30091 -0.29924 -0.29600 -0.28968 -0.27279 -0.23943 -0.22985 -0.22470 -0.22041 -0.21371 -0.21179 -0.19165 -0.16171 -0.04626 -0.04448 -0.03566 -0.02794 -0.01132 0.05219 0.06228 0.07138 0.08794 0.09468 0.09580 0.10040 0.10219 0.10553 0.10725 0.11209 0.11949 0.12595 0.13061 0.13398 0.13722 0.14002 0.14156 0.14514 0.14783 0.15020 0.15431 0.15776 0.15984 0.16766 0.17260 0.17435 0.17807 0.17991 0.18378 0.18530 0.19058 0.19680 0.19927 0.20494 0.21010 0.21540 0.21657 0.21963 0.23089 0.23101 0.24552 0.25023 0.25177 0.25767 0.26048 0.26312 0.27280 0.27455 0.27525 0.27942 0.28280 0.28955 0.29531 0.29870 0.30397 0.31083 0.31639 0.32466 0.32982 0.33466 0.34583 0.34708 0.35076 0.35419 0.35726 0.36078 0.36236 0.36607 0.36903 0.37344 0.37419 0.38160 0.38801 0.40062 0.40310 0.40456 0.40657 0.41179 0.41705 0.42156 0.42759 0.42998 0.43638 0.44500 0.45091 0.45833 0.46816 0.47529 0.47840 0.49101 0.50425 0.51036 0.52171 0.53028 0.54584 0.55610 0.57354 0.57607 0.58569 0.59758 0.61040 0.61943 0.62786 0.63703 0.63920 0.64439 0.64980 0.66203 0.67636 0.68395 0.70152 0.71318 0.72394 0.74067 0.76518 0.77235 0.80533 0.82032 0.83000 0.84661 0.85914 0.87216 0.88272 0.89549 0.90142 0.91093 0.91619 0.92524 0.93428 0.93898 0.94030 0.95957 0.96698 0.96936 0.98186 0.99895 1.01517 1.02237 1.03073 1.03697 1.03844 1.05349 1.06074 1.06994 1.07848 1.08122 1.08607 1.10537 1.12019 1.12431 1.13065 1.13938 1.14542 1.15609 1.17106 1.19914 1.20916 1.22613 1.22695 1.26073 1.27297 1.29958 1.31342 1.33112 1.35493 1.37967 1.40787 1.41820 1.48473 1.51762 1.52707 1.57805 1.79377 1.84122 22.30360 22.39822 22.50134 22.50493 22.51918 22.56181 22.56709 22.56830 22.56913 22.59382 22.59507 22.62792 22.63878 22.65614 22.67592 22.68874 22.70180 22.74529 22.78537 22.79022 31.51609 31.52236 41.59223 41.60113 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.325412 -0.265482 -0.346335 -0.082918 -0.053746 0.407348 0.349080 0.132594 -0.384879 -0.329960 -0.388305 -0.426130 -0.361384 -0.348398 -0.236427 -0.251545 -0.221727 -0.244469 -0.238382 -0.242233 -0.246821 -0.687359 -0.614850 -0.615846 0.248977 0.235630 0.337409 0.202512 0.197272 0.269530 0.280354 0.256256 0.269117 0.200797 0.231801 0.225582 0.222863 0.226079 0.225852 0.227571 0.225965 0.213064 0.232570 0.212043 0.232728 0.191579 0.221094 0.223683 0.188906 0.224350 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.325412 -0.265482 -0.008926 -0.082918 -0.053746 0.407348 0.349080 0.132594 0.099728 0.069824 -0.118774 -0.145776 -0.105127 -0.079281 0.196171 -0.025962 0.001136 -0.018390 -0.012530 -0.014662 -0.020856 -0.029682 0.030551 0.021094 0.00000 -4.13691808e-01 -6.37702869e-01 1.03318170e+00 2.50175072e+02 1.14587518e+01 2.41165142e+02 -6.44360746e+00 1.58241400e+01 2.07015941e+02 -10.1194 -8.6766 0.0006 0.0007 0.0008 3.3652 11.4721 15.6649 24.3856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3230 12.9533 24.3536 36.8614 40.6830 51.6150 60.9098 69.0617 87.0885 92.2095 110.5079 129.1332 150.0994 185.1931 209.8683 215.6008 219.6144 237.6111 239.6438 259.7002 268.1890 290.5021 297.0920 301.9971 333.9672 346.4032 374.5324 394.3317 401.3915 403.8558 425.0031 474.8024 488.0238 522.0453 592.6288 612.4012 616.6094 619.7827 661.8141 695.8972 703.8386 704.0915 712.8716 736.3938 765.2853 777.3060 816.6002 820.3124 821.1291 854.1497 859.3644 860.4675 912.7241 923.4258 935.6057 945.5865 970.2668 979.7523 985.2649 990.4095 992.0502 997.2592 998.3846 1019.3863 1027.8660 1030.2694 1035.8913 1037.3586 1054.7833 1072.0872 1083.5128 1086.9974 1089.7507 1093.5263 1110.2664 1139.5022 1140.0036 1170.1259 1173.0987 1176.8446 1178.1482 1190.3471 1196.9196 1209.4434 1228.3936 1251.9643 1260.3113 1268.0439 1301.8993 1315.8015 1324.7704 1332.4747 1368.5767 1377.0933 1377.3258 1381.6681 1394.9125 1420.8476 1433.1055 1434.9907 1442.3279 1452.8689 1461.4838 1461.9816 1468.5071 1474.4195 1475.4798 1477.3634 1479.2876 1482.9097 1483.7650 1486.1659 1496.2707 1588.6633 1591.1608 1606.6649 1610.3823 1613.4401 2849.1635 2854.9109 2870.7521 2960.2652 2989.8116 3013.0239 3017.6883 3017.8008 3032.3807 3032.6016 3076.3402 3086.3795 3088.2512 3093.3473 3096.7757 3122.5777 3123.3638 3132.9155 3133.7092 3145.5574 3147.2467 3159.5058 3160.4815 3174.4112 3176.8809 3497.5274 3.4043 2.9052 4.5593 3.7543 4.0312 3.5606 4.0344 3.2669 3.9670 2.0609 4.2646 1.9853 5.3629 3.1955 2.3412 1.2842 1.7958 1.9382 1.6644 2.9179 3.1714 4.1474 4.5809 4.3609 4.2707 2.6451 5.6271 2.8589 2.8346 2.8518 2.7582 3.3814 3.8283 3.5975 6.8217 5.4232 6.3319 5.4802 5.2753 6.1535 1.6256 1.4221 1.3659 2.1119 1.8427 2.0660 1.1230 4.3318 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