Gaussian 09 GINC-KIMIK2072 CBGUSER 000213565 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 310.2474999999998 0 1 AuxInfo=1/0/N:25,23,24,18,19,20,21,14,15,16,17,6,7,8,9,22,10,11,12,13,1,2,5,4,3/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2/rA:48NNN2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;s1s3s5;s2s3s4;s10;s10;s11;s11;s14;s15;s16;s17;s4s5;s18s19;s20s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10826.inp" -scrdir="/scratch/" chk=000213565.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213565 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 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 25 8 12 34 9 13 35 12 13 13 22 12 22 8 10 26 27 9 11 28 29 30 31 32 33 14 15 16 17 18 36 19 37 20 38 21 39 23 40 23 41 24 42 24 43 25 44 45 46 47 48 1.4799 1.3791 1.0195 1.4802 1.3832 1.0214 1.3859 1.3848 1.3946 1.3692 1.3958 1.3682 1.5404 1.5029 1.1075 1.1135 1.5409 1.5034 1.1113 1.1081 1.1129 1.1179 1.1179 1.1133 1.4027 1.4043 1.4031 1.4034 1.3981 1.0878 1.3965 1.0901 1.3973 1.0896 1.3974 1.0876 1.398 1.0889 1.3991 1.0892 1.3985 1.0897 1.3987 1.0889 1.49 1.0877 1.0877 1.1027 1.1017 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 9 9 13 12 13 12 8 8 8 10 10 26 9 9 9 11 11 28 1 1 1 6 6 30 2 2 2 7 7 32 6 6 14 7 7 16 1 1 3 2 2 3 10 10 18 10 10 19 11 11 20 11 11 21 14 14 23 15 15 23 16 16 24 17 17 24 4 4 5 18 18 19 20 20 21 22 22 22 46 46 47 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 12 34 34 13 35 35 13 22 22 10 26 27 26 27 27 11 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 14 15 15 16 17 17 3 5 5 3 4 4 18 36 36 19 37 37 20 38 38 21 39 39 23 40 40 23 41 41 24 42 42 24 43 43 5 25 25 19 44 44 21 45 45 46 47 48 47 48 48 122.2471 118.1479 117.85 121.8127 117.2034 117.0826 114.8806 116.1541 116.0919 110.5703 110.4382 109.2491 111.2752 109.9863 105.175 110.1844 109.5343 110.6864 110.5981 110.6024 105.1284 111.9176 107.8764 109.2946 110.6565 109.7525 107.2091 111.6677 109.8297 107.7241 109.9391 110.6656 106.8772 120.4614 119.9833 119.5552 120.0751 120.3034 119.6199 119.7021 116.0154 124.264 119.7148 115.9726 124.2684 120.0671 120.1944 119.7384 120.1323 119.9729 119.8948 120.1065 120.1011 119.7925 120.0268 120.1222 119.8509 120.2664 119.7824 119.9511 120.2127 119.789 119.9982 120.2 119.6864 120.1136 120.2594 119.8162 119.9244 124.2679 117.8374 117.8946 119.766 120.1256 120.1083 119.7874 120.1208 120.0917 110.3008 111.7621 111.6578 107.2487 107.0888 108.5717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 34 34 34 8 8 34 34 13 13 13 35 35 35 9 9 35 35 13 13 12 12 22 22 13 13 22 22 12 12 10 10 10 26 26 26 27 27 27 8 8 26 26 27 27 11 11 11 28 28 28 29 29 29 9 9 28 28 29 29 6 6 15 15 6 6 14 14 7 7 17 17 7 7 16 16 10 10 36 36 10 10 37 37 11 11 38 38 11 11 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 13 13 13 13 12 12 13 13 13 13 22 22 12 12 22 22 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 6 30 31 6 30 31 3 5 3 5 7 32 33 7 32 33 3 4 3 4 1 5 2 4 2 3 5 25 1 3 4 25 1 30 31 1 30 31 1 30 31 14 15 14 15 14 15 2 32 33 2 32 33 2 32 33 16 17 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 21 39 21 39 23 40 23 40 23 41 23 41 24 42 24 42 24 43 24 43 19 44 19 44 18 44 18 44 21 45 21 45 20 45 20 45 46 47 48 46 47 48 77.8189 -160.2222 -43.9724 -86.7565 35.2024 151.4522 6.7098 -174.7893 171.3288 -10.1702 -87.6198 34.6122 150.6684 69.4885 -168.2795 -52.2233 -14.8755 167.4388 -172.01 10.3043 175.2388 -3.1311 -174.6654 2.8169 175.9522 -1.6155 0.5318 -179.5111 -176.2108 2.2137 -0.8107 179.2323 177.2992 56.9478 -61.1728 53.6955 -66.6558 175.2235 -61.5202 178.1285 60.0079 -108.6627 71.4465 14.4567 -165.4341 130.5946 -49.2962 176.8225 54.6534 -63.18 54.9419 -67.2273 174.9394 -60.5241 177.3067 59.4734 -95.801 83.7361 25.447 -155.0158 141.4963 -38.9665 -179.6994 0.2087 0.1919 -179.9 179.7449 -0.2447 -0.1469 179.8635 179.5036 -0.5591 -0.0367 179.9005 -179.5758 0.5702 -0.0365 -179.8906 -0.115 179.9028 179.9765 -0.0058 0.0245 179.9405 -179.986 -0.0699 0.0613 -179.9594 -179.8762 0.1032 0.0856 -179.8784 179.94 -0.024 -0.0084 -179.9545 179.9739 0.0277 0.0536 179.9998 -179.8623 0.0839 -0.0124 179.8758 -179.9917 -0.1035 -0.0611 -179.9493 179.9029 0.0146 87.0217 -153.7628 -31.9259 -93.0185 26.197 148.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 16343 LenP2D= 49998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.83D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00189 0.00270 0.00438 0.00590 0.00744 0.00822 0.00964 0.01175 0.01516 0.01525 0.01847 0.01883 0.01962 0.02045 0.02062 0.02078 0.02084 0.02087 0.02094 0.02102 0.02107 0.02108 0.02109 0.02114 0.02115 0.02115 0.02117 0.02123 0.02149 0.02164 0.03266 0.03745 0.04113 0.04206 0.04488 0.04584 0.05032 0.05278 0.05336 0.05398 0.05480 0.06482 0.07382 0.07551 0.09072 0.09146 0.09363 0.09526 0.12654 0.12749 0.13110 0.13179 0.14621 0.15957 0.15988 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16009 0.16024 0.16065 0.16139 0.16613 0.21933 0.21994 0.22000 0.22002 0.22007 0.22032 0.22180 0.22458 0.23212 0.23437 0.23503 0.24658 0.24953 0.24971 0.25006 0.25054 0.25387 0.25710 0.27091 0.28548 0.30008 0.31748 0.31885 0.32147 0.32204 0.32297 0.32333 0.32443 0.32696 0.32791 0.32933 0.33167 0.33452 0.33503 0.33521 0.34381 0.34582 0.34814 0.34857 0.34871 0.34921 0.34944 0.34992 0.35068 0.35080 0.35089 0.35264 0.41622 0.41650 0.41660 0.41716 0.43629 0.43900 0.44310 0.44824 0.45274 0.45368 0.45505 0.45730 0.45901 0.45929 0.46088 0.47367 0.47847 0.48289 0.48595 0.49756 0.50876 0.57758 1.32778 RFO step: Lambda=-5.04049007D-08. 1 2 3 0.00153005 0.00000201 0.00000000 0.00000185 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 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 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 2.77074 2.59129 1.92926 2.76800 2.59436 1.93103 2.59068 2.59137 2.61468 2.58390 2.61643 2.58239 2.94597 2.87312 2.08996 2.09017 2.94837 2.87333 2.08890 2.09297 2.08860 2.08608 2.08236 2.09189 2.68037 2.68449 2.68105 2.68245 2.67238 2.07361 2.66900 2.07371 2.67096 2.07315 2.67050 2.07446 2.67182 2.07128 2.67359 2.07163 2.67229 2.07144 2.67319 2.07122 2.84759 2.07078 2.07082 2.09101 2.08032 2.08179 2.16917 2.10795 2.00572 2.18274 2.09929 1.99853 1.99079 2.00647 2.00410 1.94803 1.90213 1.86891 1.93019 1.93439 1.87774 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0.00003 0.00007 -0.00003 0.00006 -0.00009 0.00005 0.00008 -0.00008 0.00006 0.00044 0.00036 0.00035 0.00044 0.00036 0.00035 0.00042 0.00035 0.00034 -0.00043 -0.00043 -0.00040 -0.00040 -0.00045 -0.00045 0.00023 0.00023 0.00021 0.00023 0.00024 0.00021 0.00019 0.00019 0.00017 0.00125 0.00127 0.00124 0.00126 0.00121 0.00123 0.00002 0.00002 0.00002 0.00002 0.00006 -0.00005 0.00006 -0.00005 0.00004 -0.00004 0.00001 -0.00007 0.00000 -0.00004 0.00002 -0.00002 -0.00007 0.00000 -0.00006 0.00001 -0.00009 -0.00008 0.00002 0.00003 -0.00005 -0.00003 0.00003 0.00005 -0.00002 -0.00001 0.00002 0.00003 0.00004 0.00005 -0.00003 -0.00003 0.00004 0.00003 0.00003 0.00002 0.00005 0.00000 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00249 -0.00232 -0.00236 -0.00263 -0.00245 -0.00249 0.00006 -0.00002 0.00000 0.00003 -0.00007 0.00000 -0.00006 0.00001 -0.00004 0.00004 0.00005 -0.00001 -0.00012 0.00006 0.00002 0.00005 -0.00006 0.00003 0.00002 0.00001 0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00004 0.00005 0.00000 0.00005 0.00000 0.00002 0.00001 0.00000 0.00001 0.00006 0.00000 0.00001 0.00001 0.00004 0.00002 0.00005 0.00002 0.00001 0.00001 -0.00008 0.00001 0.00001 0.00000 -0.00002 0.00007 -0.00007 -0.00006 0.00013 0.00004 -0.00018 0.00016 0.00000 -0.00002 -0.00004 0.00013 0.00014 0.00009 -0.00003 -0.00011 -0.00023 0.00005 -0.00001 0.00008 0.00004 -0.00007 -0.00009 0.00005 0.00009 -0.00028 0.00009 0.00000 0.00005 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00003 -0.00005 0.00002 -0.00006 0.00003 0.00003 -0.00005 0.00003 0.00002 -0.00009 0.00008 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00010 0.00008 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00010 0.00006 0.00007 0.00021 -0.00025 -0.00019 0.00186 0.00207 0.00202 0.00197 0.00219 0.00214 -0.00063 -0.00045 -0.00074 -0.00056 -0.00146 -0.00141 -0.00147 -0.00108 -0.00103 -0.00109 0.00029 0.00017 -0.00006 -0.00018 -0.00005 -0.00025 0.00001 0.00014 0.00018 0.00005 -0.00017 -0.00024 -0.00005 0.00015 0.00007 0.00015 0.00020 -0.00001 -0.00012 0.00005 -0.00016 -0.00027 0.00021 -0.00001 -0.00011 -0.00127 -0.00117 -0.00103 -0.00092 -0.00140 -0.00130 -0.00013 -0.00017 -0.00014 -0.00020 -0.00024 -0.00021 -0.00013 -0.00017 -0.00014 0.00246 0.00250 0.00250 0.00255 0.00237 0.00241 0.00017 0.00023 0.00007 0.00013 -0.00012 -0.00025 -0.00002 -0.00014 0.00007 -0.00003 0.00003 -0.00007 -0.00003 -0.00012 0.00001 -0.00008 -0.00005 -0.00001 -0.00011 -0.00007 -0.00005 -0.00007 0.00007 0.00005 -0.00003 -0.00012 0.00007 -0.00002 -0.00005 -0.00002 0.00005 0.00008 -0.00003 0.00000 -0.00006 -0.00004 0.00008 0.00005 0.00010 0.00007 0.00000 -0.00004 0.00009 0.00005 0.00004 0.00008 0.00001 0.00005 -0.00455 -0.00419 -0.00434 -0.00462 -0.00426 -0.00441 2.77080 2.59127 1.92926 2.76803 2.59429 1.93103 2.59062 2.59138 2.61464 2.58394 2.61649 2.58237 2.94585 2.87318 2.08999 2.09022 2.94831 2.87336 2.08892 2.09298 2.08861 2.08602 2.08234 2.09192 2.68037 2.68453 2.68110 2.68245 2.67244 2.07361 2.66902 2.07372 2.67096 2.07317 2.67056 2.07445 2.67183 2.07129 2.67362 2.07164 2.67234 2.07145 2.67320 2.07124 2.84751 2.07079 2.07083 2.09101 2.08030 2.08186 2.16910 2.10789 2.00585 2.18278 2.09911 1.99869 1.99079 2.00645 2.00407 1.94816 1.90226 1.86900 1.93017 1.93428 1.87751 1.94370 1.88585 1.89718 1.93497 1.92659 1.87348 1.97641 1.89029 1.89390 1.91651 1.89977 1.88479 1.96882 1.87562 1.90964 1.91501 1.90712 1.88573 2.11597 2.10142 2.06549 2.10696 2.10866 2.06673 2.07158 2.01936 2.19224 2.07811 2.01498 2.19009 2.11077 2.08271 2.08969 2.11081 2.08543 2.08693 2.11039 2.08537 2.08736 2.11027 2.08404 2.08883 2.09686 2.09212 2.09420 2.09698 2.08947 2.09673 2.09639 2.08892 2.09784 2.09620 2.09285 2.09412 2.18243 2.04870 2.05188 2.08545 2.09868 2.09905 2.08639 2.09874 2.09803 1.91727 1.92495 1.92586 1.88591 1.87699 1.93182 1.42669 -2.72649 -0.68461 -1.68527 0.44473 2.48661 -0.00071 3.13671 3.11281 -0.03295 -1.79638 0.31665 2.36003 1.26337 -2.90678 -0.86341 -0.05815 3.08578 -3.12206 0.02187 3.10980 -0.02717 -3.11589 0.02311 3.13127 -0.00781 -0.00628 -3.12700 -3.12173 0.01536 0.00285 3.12353 3.13575 1.02045 -1.03945 0.99868 -1.11662 3.10666 -1.02753 3.14036 1.08046 -1.85331 1.26144 0.26768 -2.90075 2.34825 -0.82018 3.13900 1.04853 -1.01599 1.00988 -1.08059 3.13808 -1.01796 -3.10843 1.11023 -1.61575 1.48107 0.48467 -2.70169 2.55836 -0.62800 3.11785 -0.03013 0.00256 3.13777 -3.11901 0.02733 -0.00350 -3.14034 3.09613 -0.05796 -0.00175 3.12734 -3.09715 0.05519 0.00069 -3.13016 -0.00098 3.13726 -3.13615 0.00208 0.00284 -3.13943 3.13968 -0.00259 0.00083 3.13324 -3.12825 0.00416 0.00130 -3.13507 3.13211 -0.00426 0.00025 3.13983 -3.13799 0.00160 -0.00117 -3.14076 3.14110 0.00152 0.00118 3.13628 -3.13118 0.00391 -0.00223 -3.13733 3.13413 -0.00097 1.47492 -2.73134 -0.59159 -1.64738 0.42954 2.56929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.008416 0.001530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.860927e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 25 8 12 34 9 13 35 12 13 13 22 12 22 8 10 26 27 9 11 28 29 30 31 32 33 14 15 16 17 18 36 19 37 20 38 21 39 23 40 23 41 24 42 24 43 25 44 45 46 47 48 1.4662 1.3713 1.0209 1.4648 1.3729 1.0219 1.3709 1.3713 1.3836 1.3673 1.3846 1.3665 1.5589 1.5204 1.106 1.1061 1.5602 1.5205 1.1054 1.1076 1.1052 1.1039 1.1019 1.107 1.4184 1.4206 1.4188 1.4195 1.4142 1.0973 1.4124 1.0974 1.4134 1.0971 1.4132 1.0978 1.4139 1.0961 1.4148 1.0963 1.4141 1.0962 1.4146 1.096 1.5069 1.0958 1.0958 1.1065 1.1009 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 9 9 13 12 13 12 8 8 8 10 10 26 9 9 9 11 11 28 1 1 1 6 6 30 2 2 2 7 7 32 6 6 14 7 7 16 1 1 3 2 2 3 10 10 18 10 10 19 11 11 20 11 11 21 14 14 23 15 15 23 16 16 24 17 17 24 4 4 5 18 18 19 20 20 21 22 22 22 46 46 47 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 12 34 34 13 35 35 13 22 22 10 26 27 26 27 27 11 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 14 15 15 16 17 17 3 5 5 3 4 4 18 36 36 19 37 37 20 38 38 21 39 39 23 40 40 23 41 41 24 42 42 24 43 43 5 25 25 19 44 44 21 45 45 46 47 48 47 48 48 124.2844 120.7767 114.9194 125.0616 120.2805 114.5074 114.064 114.9621 114.8267 111.6136 108.9838 107.0806 110.592 110.8324 107.5864 111.3629 108.0521 108.6957 110.8632 110.3897 107.3476 113.2376 108.3006 108.5282 109.8026 108.8484 107.9878 112.8058 107.4642 109.4149 109.7197 109.269 108.0471 121.2344 120.4051 118.343 120.7233 120.8153 118.4132 118.6954 115.6987 125.6053 119.0723 115.4451 125.4824 120.9387 119.3297 119.7306 120.9415 119.485 119.573 120.9177 119.4826 119.5959 120.9097 119.4074 119.68 120.1412 119.8703 119.9882 120.148 119.7173 120.1347 120.1141 119.6843 120.1996 120.1045 119.9113 119.9836 125.0427 117.3873 117.5596 119.4873 120.2447 120.2679 119.5407 120.2502 120.2081 109.8459 110.2882 110.3395 108.0423 107.5583 110.6958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 34 34 34 8 8 34 34 13 13 13 35 35 35 9 9 35 35 13 13 12 12 22 22 13 13 22 22 12 12 10 10 10 26 26 26 27 27 27 8 8 26 26 27 27 11 11 11 28 28 28 29 29 29 9 9 28 28 29 29 6 6 15 15 6 6 14 14 7 7 17 17 7 7 16 16 10 10 36 36 10 10 37 37 11 11 38 38 11 11 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 13 13 13 13 12 12 13 13 13 13 22 22 12 12 22 22 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 6 30 31 6 30 31 3 5 3 5 7 32 33 7 32 33 3 4 3 4 1 5 2 4 2 3 5 25 1 3 4 25 1 30 31 1 30 31 1 30 31 14 15 14 15 14 15 2 32 33 2 32 33 2 32 33 16 17 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 21 39 21 39 23 40 23 40 23 41 23 41 24 42 24 42 24 43 24 43 19 44 19 44 18 44 18 44 21 45 21 45 20 45 20 45 46 47 48 46 47 81.6368 -156.3349 -39.3413 -96.6722 25.3562 142.3497 -0.0045 179.746 178.3935 -1.856 -102.8414 18.2236 135.3036 72.4475 -166.4874 -49.4075 -3.3483 176.7927 -178.8776 1.2634 178.1809 -1.5426 -178.5278 1.3158 179.3984 -0.4503 -0.3506 -179.1499 -178.8596 0.8713 0.1591 178.9565 179.6537 58.4683 -59.5492 57.217 -63.9684 178.0141 -58.8849 179.9297 61.9122 -106.1139 72.3421 15.3958 -166.1482 134.6252 -46.9189 179.8585 60.0858 -58.2043 57.8735 -61.8991 179.8108 -58.3176 -178.0903 63.6197 -92.7165 84.7161 27.6261 -154.9413 146.4474 -36.12 178.6296 -1.7398 0.1427 179.7732 -178.6989 1.58 -0.199 -179.92 177.3913 -3.3194 -0.1018 179.1875 -177.4521 3.1694 0.0386 -179.3399 -0.0532 179.7525 -179.6823 0.1234 0.1659 -179.8719 179.8866 -0.1511 0.0493 179.5283 -179.2392 0.2397 0.0772 -179.6251 179.454 -0.2483 0.0158 179.8991 -179.7897 0.0936 -0.0715 -179.9548 179.9664 0.0831 0.0678 179.6976 -179.4084 0.2213 -0.1303 -179.7602 179.5718 -0.0581 84.7675 -156.254 -33.6469 -94.1236 24.8549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2474999999998 AuxInfo=1/0/N:25,23,24,18,19,20,21,14,15,16,17,6,7,8,9,22,10,11,12,13,1,2,5,4,3/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2/rA:48NNN2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;s1s3s5;s2s3s4;s10;s10;s11;s11;s14;s15;s16;s17;s4s5;s18s19;s20s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.775261 0.000000 2.390980 2.393714 0.000000 4.132700 2.355398 2.457165 0.000000 2.353459 4.137611 2.459046 2.420011 0.000000 2.502970 5.404851 3.363138 5.584911 4.424953 0.000000 5.708248 2.499951 3.606114 4.411618 5.729405 5.169042 0.000000 1.479890 5.116522 2.859470 5.112694 3.741736 1.540428 5.531082 0.000000 5.129692 1.480237 2.868188 3.732222 5.115884 5.120570 1.540890 5.040301 0.000000 3.820069 6.277471 4.500093 6.853860 5.866932 1.502868 5.624237 2.501670 5.666915 0.000000 6.437447 3.814671 4.607294 5.822620 6.895644 5.386274 1.503372 5.920545 2.496612 5.431287 0.000000 1.379141 3.615609 1.385882 2.755800 1.395754 3.238473 4.890574 2.504020 4.250869 4.603602 5.873806 0.000000 3.611814 1.383198 1.384811 1.394641 2.757033 4.656618 3.318353 4.241791 2.502589 5.770804 4.617588 2.335227 0.000000 4.750232 7.652665 5.794829 8.091158 6.873481 2.522592 6.916464 3.499846 7.052943 1.402673 6.631739 5.711741 7.084940 0.000000 4.529246 5.985458 4.621057 7.024028 6.449758 2.517940 5.102140 3.159600 5.100191 1.404285 4.632331 5.086598 5.774263 2.425431 0.000000 6.128263 4.651933 4.753266 6.405156 7.008041 4.593018 2.518492 5.363620 3.379109 4.360946 1.403057 5.851505 5.140291 5.441195 3.532016 0.000000 7.721668 4.613805 5.795625 6.809026 8.112495 6.714583 2.521665 7.176641 3.271442 6.631526 1.403395 7.120258 5.650049 7.792840 5.669820 2.425791 0.000000 6.028479 8.600523 6.919002 9.279262 8.189001 3.805938 7.636201 4.678934 7.819280 2.426335 7.094397 6.970463 8.182654 1.398070 2.795833 5.796025 8.097299 0.000000 5.855124 7.160657 5.971927 8.366321 7.836325 3.802159 6.046173 4.429725 6.120481 2.427144 5.278846 6.468201 7.080131 2.797225 1.396472 4.063108 6.087634 2.419451 0.000000 7.193314 5.945159 6.017523 7.774082 8.292777 5.404385 3.803024 6.234291 4.581964 4.796957 2.426451 7.074275 6.479937 5.656692 3.767530 1.397264 2.797577 5.669962 3.794397 0.000000 8.588567 5.915635 6.868973 8.109407 9.243002 7.289668 3.804721 7.845491 4.503521 6.921701 2.425912 8.152739 6.890516 7.940014 5.815482 2.796143 1.397428 8.002673 5.907597 2.419769 0.000000 3.585795 3.589734 2.779408 1.369211 1.368226 5.427918 5.471743 4.847954 4.843724 6.832253 6.813384 2.345207 2.345886 7.939172 7.249056 7.186990 7.917157 9.221213 8.634417 8.541355 9.162932 0.000000 6.499567 8.389885 6.997707 9.404158 8.613900 4.308302 7.261234 5.061060 7.420090 2.805450 6.505447 7.296963 8.184387 2.424695 2.423596 5.204097 7.333603 1.397981 1.399064 4.835172 7.072049 9.531985 0.000000 8.359294 6.485540 6.967035 8.535435 9.326004 6.726466 4.307851 7.435011 5.045578 6.120795 2.804506 8.136035 7.249758 6.979798 4.987183 2.423602 2.424635 6.882252 4.856945 1.398458 1.398652 9.442358 5.902126 0.000000 4.801787 4.803804 4.269376 2.449504 2.449408 6.748737 6.734278 6.171636 6.162742 8.197566 8.139860 3.712746 3.712488 9.228660 8.696351 8.576635 9.198034 10.549900 10.087403 9.948751 10.488021 1.489977 10.939282 10.828491 0.000000 2.724523 6.109187 3.988781 5.942172 4.491601 1.107521 5.912336 2.188840 5.978068 2.166357 6.213154 3.554855 5.217745 2.636834 3.430526 5.405383 7.577818 4.026680 4.583856 6.212751 8.169064 5.580689 4.823999 7.574470 6.757052 0.000000 2.768549 4.588552 2.810940 4.921362 4.177544 1.113519 4.164501 2.178033 4.285261 2.154648 4.487010 3.006338 3.944050 3.306845 2.756433 3.815520 5.860915 4.483069 4.094361 4.811178 6.549047 4.956718 4.800732 6.110035 6.312541 1.764136 0.000000 5.091822 2.716779 3.194021 4.085615 5.109598 4.470903 1.111298 4.997311 2.180475 5.086295 2.161169 4.308502 3.075437 6.324493 4.824069 2.649927 3.407047 7.168821 5.890797 4.030226 4.562117 4.961036 6.985316 4.813107 6.218038 5.077293 3.392577 0.000000 6.551376 2.776419 4.350478 4.589768 6.239221 6.156614 1.108131 6.521481 2.192866 6.677192 2.158820 5.595331 3.749072 7.943655 6.190578 3.355987 2.712392 8.671769 7.104807 4.526288 4.072651 5.759490 8.303512 4.814701 6.865282 6.820477 5.110255 1.762306 0.000000 2.107047 6.147421 3.891256 6.057336 4.450631 2.195650 6.593010 1.112869 6.056154 2.742748 6.884206 3.368605 5.258714 3.375265 3.502661 6.230394 8.100175 4.467395 4.563076 6.957152 8.668253 5.661083 4.970158 8.159704 6.891307 2.585765 3.109385 6.086238 7.604046 0.000000 2.129064 4.573771 2.599738 4.981540 4.065742 2.187789 5.025998 1.117852 4.342739 2.764651 5.338807 2.717580 3.924023 3.958586 2.889682 4.888568 6.490511 4.933528 4.126574 5.731992 7.144680 4.971245 5.005685 6.815520 6.380719 3.110121 2.515740 4.703638 6.051926 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4.720778 1.105397 5.243502 2.173715 5.267453 2.175084 4.624269 3.331919 6.545548 4.918148 2.699342 3.436743 7.363844 5.958887 4.098123 4.618220 5.298947 7.114444 4.885783 6.581695 5.383808 3.657739 0.000000 6.694681 2.756997 4.501817 4.737443 6.448090 6.379492 1.107554 6.689780 2.183744 6.873285 2.170726 5.767456 3.887271 8.189253 6.322284 3.405714 2.730353 8.913058 7.229609 4.595090 4.118000 5.941323 8.491277 4.883209 7.068399 7.102700 5.352898 1.782881 0.000000 2.095002 6.117122 3.875838 6.025172 4.401693 2.195291 6.775428 1.105241 6.066661 2.785496 7.164833 3.353870 5.226992 3.404501 3.583978 6.606178 8.367170 4.518283 4.654763 7.376092 8.991556 5.610520 5.050423 8.548382 6.848373 2.545396 3.081848 6.319958 7.761724 0.000000 2.096915 4.558074 2.587347 4.947898 4.014478 2.181938 5.190228 1.103906 4.359549 2.778710 5.585537 2.692599 3.899175 3.963877 2.942912 5.208318 6.721441 4.955951 4.181799 6.071381 7.413850 4.916710 5.049711 7.130096 6.335408 3.089686 2.487724 4.908406 6.182705 1.787100 0.000000 4.383728 2.080530 2.421077 3.968171 4.841656 4.285802 2.192886 4.120956 1.101940 4.736893 2.792102 3.753193 2.607962 6.151029 4.132880 3.220843 3.752544 6.912091 5.192645 4.372827 4.779412 4.847646 6.510829 5.040303 6.288245 5.250208 3.582059 2.515398 3.095569 5.087315 3.345290 0.000000 5.958652 2.109242 3.760677 4.381200 5.933424 6.065145 2.190794 5.850987 1.106980 6.470030 2.772223 5.105011 3.300373 7.872223 5.720561 3.817100 3.095468 8.534434 6.596179 4.822024 4.272647 5.559888 7.978422 5.013845 6.815766 7.005925 5.304007 3.088219 2.533618 6.793737 5.026854 1.787589 0.000000 1.020922 5.570776 3.252585 4.611652 2.423512 3.145238 6.834695 2.173467 6.078895 4.468887 7.679810 2.025420 4.325847 5.196611 5.358269 7.450023 8.946637 6.518490 6.647289 8.526311 9.864265 3.780409 7.152750 9.679239 4.771509 3.051789 3.510534 6.249154 7.606913 2.379559 2.965054 5.389551 6.925653 0.000000 5.565950 1.021858 3.255165 2.412609 4.606850 6.350212 2.960197 6.053322 2.167758 7.254918 4.341498 4.323659 2.023080 8.647612 6.958534 5.380779 4.948135 9.612710 8.121663 6.663684 6.318719 3.771235 9.384668 7.068414 4.754933 7.024788 5.485072 3.279240 2.800112 7.077369 5.551531 3.004470 2.486525 6.348611 0.000000 4.783553 8.115231 6.156908 8.365596 6.922280 2.765881 7.765279 3.725258 7.727691 2.177313 7.755456 5.885940 7.454581 1.097307 3.433511 6.694857 9.019396 2.177857 3.917676 7.114369 9.340017 8.061613 3.442792 8.477962 9.289900 2.421696 3.651106 7.072368 8.783427 3.466462 4.401084 6.812427 8.573620 4.967954 9.087194 0.000000 4.358740 4.983634 3.942219 6.286551 6.047505 2.753462 4.269706 3.180057 4.057866 2.181000 3.966954 4.669983 4.961610 3.434257 1.097360 3.105926 5.042503 3.917448 2.174588 3.640803 5.392557 6.674072 3.441305 4.796536 8.174614 3.804855 2.650198 4.099891 5.376992 3.775009 2.609554 3.073745 4.628011 5.265893 5.970056 4.342966 0.000000 5.678893 4.619163 4.507715 6.288432 6.721151 4.046879 2.758820 4.929954 3.526899 3.837580 2.179098 5.525695 5.018986 4.945567 3.120592 1.097066 3.434201 5.406205 3.802945 2.175525 3.917713 6.977958 4.925606 3.441027 8.406673 4.840444 3.283909 2.479195 3.720736 5.795269 4.550855 3.147917 4.186923 6.608559 5.393357 5.713831 2.537888 0.000000 8.352510 4.524668 6.234035 6.804626 8.466113 7.752700 2.760336 8.019087 3.400338 7.811657 2.179514 7.598031 5.802732 9.072689 6.844239 3.434230 1.097755 9.456391 7.338843 3.918346 2.176784 8.048249 8.673465 3.442437 9.237964 8.652182 6.878722 3.768238 2.540626 8.973660 7.269062 4.061475 2.936948 9.346201 4.593847 9.884690 5.877007 4.343344 0.000000 6.908783 9.668178 7.978697 10.344154 9.139911 4.738210 8.891841 5.602898 8.958113 3.453734 8.457217 7.964382 9.256846 2.178345 3.916167 7.175944 9.504452 1.096074 3.438280 7.097843 9.450961 10.219683 2.179344 8.325942 11.542658 4.761525 5.491599 8.376151 9.952280 5.256288 5.917760 7.999274 9.628758 7.217425 10.665605 2.504232 5.013512 6.409449 10.500807 0.000000 6.616806 7.234016 6.418770 8.741021 8.490461 4.726915 6.073749 5.251878 6.073746 3.453517 5.198611 7.106886 7.390555 3.916616 2.175236 4.031718 5.857983 3.439291 1.096258 3.601562 5.575314 9.157988 2.181911 4.516118 10.658773 5.590154 4.878226 6.070488 7.119586 5.461880 4.733953 5.190178 6.364948 7.421399 8.165772 5.013910 2.497396 3.849018 6.854556 4.348006 0.000000 7.692893 6.777979 6.752907 8.648534 9.035740 5.744394 4.729673 6.637913 5.453546 4.891323 3.452081 7.752258 7.321424 5.585282 3.781812 2.175730 3.916736 5.391591 3.483526 1.096157 3.440238 9.364236 4.420836 2.181907 10.823818 6.537562 5.317426 4.790906 5.537103 7.252016 6.155816 5.035011 5.731556 8.605093 7.508669 6.549096 3.578594 2.498073 5.014432 6.254115 2.999726 0.000000 9.839094 6.717957 8.014228 9.035634 10.404947 8.764596 4.733465 9.174107 5.376127 8.384582 3.453993 9.348683 7.884143 9.441421 7.174176 3.916740 2.177864 9.452232 7.182023 3.438610 1.096043 10.192114 8.400621 2.179922 11.486714 9.709599 8.055472 5.571858 4.826039 9.982205 8.373217 5.655406 4.896175 10.856078 6.960236 10.394966 6.399903 5.013715 2.503284 10.410864 6.418971 4.348619 0.000000 7.638915 9.321779 8.092087 10.509472 9.790442 5.469285 8.215537 6.194914 8.305460 3.949152 7.420131 8.459068 9.241911 3.444954 3.444223 6.105736 8.179209 2.181875 2.182966 5.620445 7.828725 10.683237 1.095808 6.603030 12.131661 5.957410 5.959584 7.982341 9.271941 6.054689 6.054981 7.374537 8.738164 8.214353 10.296133 4.348570 4.346602 5.678303 9.219920 2.513660 2.517495 4.709572 8.659946 0.000000 9.574971 7.617214 8.231355 9.803229 10.652003 7.961194 5.467425 8.612043 6.173318 7.199133 3.947700 9.421336 8.503045 7.977708 5.936821 3.444260 3.444034 7.693640 5.543406 2.182178 2.182155 10.750304 6.536492 1.095831 12.170672 8.851496 7.449382 5.962236 5.959743 9.262529 7.921270 6.042894 6.015712 10.553891 8.139753 8.984994 5.490811 4.346590 4.347789 8.533764 4.711612 2.517554 2.513700 6.599213 0.000000 5.250720 5.172207 4.751000 2.938452 3.009395 7.487489 7.526006 6.606964 6.557765 8.887243 8.925651 4.208473 4.162044 9.980776 9.291829 9.519466 9.829258 11.269514 10.661365 10.857111 11.130582 2.151090 11.582188 11.603020 1.106516 7.633185 7.121635 7.276742 7.628861 7.210227 6.679717 6.668673 7.069130 5.206754 5.086777 9.927619 8.656020 9.064804 9.633218 12.125447 11.101533 11.415665 11.877295 12.636057 12.653304 0.000000 4.794894 5.640069 4.764910 3.342657 2.572635 6.886946 7.667051 6.235564 6.951906 8.381302 9.064453 3.935832 4.450913 9.334592 9.019079 9.477158 10.142125 10.700439 10.424199 10.839982 11.427362 2.152435 11.197685 11.747952 1.100858 6.790195 6.553714 7.167265 7.840985 6.819430 6.586510 6.973723 7.684566 4.557966 5.703881 9.118614 8.535843 8.855249 10.080237 11.471330 11.007451 11.284443 12.274820 12.284036 12.799318 1.786285 0.000000 5.613880 4.824808 4.764669 2.607148 3.317427 7.462704 6.896704 6.925232 6.254599 8.896170 8.384518 4.432626 3.956609 10.009972 9.310939 9.038811 9.312133 11.321643 10.705547 10.434736 10.672921 2.153667 11.640780 11.185236 1.101635 7.544845 6.892192 6.534605 6.838052 7.697918 7.058121 6.555364 6.879911 5.679099 4.590356 9.949059 8.657700 8.580000 9.083542 12.186531 11.150018 11.029399 11.430497 12.707667 12.268259 1.781418 1.811815 0.000000 0.2211723 0.1488488 0.0915396 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 16169 LenP2D= 49224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.46D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1047.88466572853 -1048.00933140626 -0.124665677726 -1048.27774258903 -0.268411182769 -1048.28548617019 -0.007743581161 -1048.30529742071 -0.019811250524 -1048.30758445656 -0.002287035848 -1048.30767574137 -0.000091284810 -1048.30768469201 -0.000008950642 -1048.30781708896 -0.000132396951 -1048.30782996535 -0.000012876391 -1048.30782679775 0.000003167602 -1048.30783048716 -0.000003689410 -1048.30783058372 -0.000000096559 -1048.30783058456 -0.000000000844 -1048.30783058476 -0.000000000192 -1048.30783058482 -0.000000000069 -1048.30783058 16 1.043434370258e+03 -6.525061314117e+03 2.389392037378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 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. -7.48017916e-01 2.89513329e-01 4.52686769e-02 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 7 7 7 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 -0.013841528 -0.006229577 -0.001933142 -0.005957970 0.015764536 0.003939600 0.002932794 -0.000068464 -0.000411036 -0.007008582 -0.002569132 -0.003489335 -0.003477995 0.007003323 -0.002555903 0.000021501 -0.007000250 0.008414410 0.003573460 -0.000534570 0.009402979 0.007696787 -0.003781359 -0.008188344 0.006766873 -0.000116337 -0.011036633 0.007388534 -0.003547468 0.006710100 0.008062514 -0.004532434 0.006592034 0.007980188 -0.013445359 0.000241491 0.014843483 0.003990862 -0.000251447 0.001527879 0.002885257 0.001583907 0.000760613 -0.004126114 -0.003469389 0.002736147 0.003244610 0.001038003 -0.000245091 -0.002746586 -0.001892252 -0.001639090 0.010703943 0.003906861 -0.007510021 -0.004519965 -0.006677869 -0.003198952 0.011223144 0.002102882 -0.007467251 -0.007300897 -0.004715155 -0.017893273 0.006780783 0.000407833 -0.008679586 0.004648813 -0.001975601 -0.009276814 0.003230537 -0.000786892 0.010884594 -0.004273156 0.005424012 0.000713410 0.002474826 -0.002622280 0.002557670 0.001859461 -0.004847968 -0.000309162 0.000651746 -0.004877508 0.000333911 -0.001321437 -0.003406457 -0.000948427 -0.003636049 0.002614025 0.005650626 0.002955221 0.007012202 0.004808429 -0.009030204 0.004697387 0.000222525 0.002119510 0.003844332 0.004487583 -0.004159772 -0.000728449 0.005795163 0.001012928 -0.000439934 0.004576504 0.001598997 0.003512762 0.000843716 -0.003683124 -0.001247146 0.003188310 0.001717004 0.002428706 0.002055817 -0.006073779 -0.000779852 -0.001165812 0.004563035 0.001814286 -0.003324709 -0.002151575 -0.002649072 -0.001099110 0.003941004 0.001272118 -0.003743271 -0.003000101 -0.001621833 -0.004829737 0.002589441 -0.000933935 -0.005283849 0.001685903 -0.000368348 0.000958416 -0.000364380 -0.002608119 -0.001818903 0.002443552 -0.001172555 -0.002648314 -0.000876354 -0.001273475 0.017893273 0.005249079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.31774367050 -1048.31776439728 -0.000020726782 -1048.31776425118 0.000000146104 -1048.31776446670 -0.000000215518 -1048.31776448073 -0.000000014032 -1048.31776448219 -0.000000001463 -1048.31776448230 -0.000000000110 -1048.31776448231 -0.000000000004 -1048.31776448 8 1.043035250772e+03 -6.465141654702e+03 2.359635927953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.023739 -14.023569 -13.990818 -13.984085 -13.983714 -10.001572 -10.000785 -9.970151 -9.936662 -9.935547 -9.916846 -9.915565 -9.907943 -9.907029 -9.906684 -9.906369 -9.906290 -9.906113 -9.905740 -9.905037 -9.904541 -9.904226 -9.902997 -9.900252 -9.882883 -0.939493 -0.881784 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57.408015 57.395996 57.400124 57.406978 57.412040 57.412047 57.405638 57.407206 57.401447 57.402314 57.386949 57.397359 57.397379 57.384505 57.386083 57.394827 57.392987 57.382346 57.382165 80.072389 80.072184 80.075355 80.070480 80.070770 1.043035250772D+03 PT11812.100S 2017-11-16T23:34:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N N 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 -0.317062 -0.308345 -0.125545 -0.113959 -0.114740 -0.553426 -0.559154 -0.414574 -0.418565 0.508801 0.504599 0.049948 0.054630 -0.455565 -0.375742 -0.428071 -0.412286 -0.225153 -0.248435 -0.205937 -0.232628 0.085398 -0.262128 -0.267363 -0.764937 0.210954 0.237543 0.231845 0.206006 0.234840 0.252737 0.254776 0.236394 0.316579 0.310412 0.241043 0.252054 0.252083 0.238463 0.228941 0.238231 0.239211 0.228056 0.233708 0.233320 0.240339 0.242042 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0.27744 0.50963 0.25072 0.51195 0.26055 0.51289 0.28450 0.51468 0.25225 0.51151 0.23624 0.50919 0.23484 0.51442 0.25065 0.49076 0.18818 0.49106 0.19304 0.51651 0.25116 0.51532 0.24599 0.51535 0.24377 0.51635 0.25358 0.51623 0.25909 0.51576 0.25514 0.51539 0.25443 0.51624 0.25928 0.51602 0.25558 0.51596 0.25562 0.50472 0.25770 0.50737 0.25246 0.50682 0.25487 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 N N N 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 -0.324134 -0.325394 -0.120123 -0.116287 -0.115187 -0.546950 -0.550451 -0.409108 -0.402067 0.499100 0.497262 0.050712 0.062572 -0.436179 -0.376629 -0.408683 -0.404057 -0.222596 -0.233455 -0.215745 -0.228159 0.074416 -0.255194 -0.255675 -0.752922 0.208705 0.239653 0.227502 0.202608 0.233075 0.252246 0.255975 0.234935 0.321060 0.315899 0.232322 0.238690 0.240877 0.230068 0.224686 0.229100 0.230177 0.224480 0.228399 0.228426 0.237573 0.240174 0.238305 0.00000 -6.31784358e-01 2.52732260e-01 -1.27902941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6058 0.6424 -0.3251 1.7598 -146.1127 -129.6651 -151.9810 5.4527 5.4435 5.2523 -3.5264 12.9212 -9.3948 5.4527 5.4435 5.2523 -66.7933 11.6533 1.9823 -13.6621 27.5318 -23.6738 12.1205 -0.4745 4.0888 -9.2312 -8312.5245 -5774.1939 -435.1346 327.4515 143.9556 457.0461 5.8446 -1.1751 -175.1602 -2345.1366 -1589.5687 -1155.1839 -20.6546 59.6819 137.5538 0 -1048.3177645 4.97E-9 1.608E-5 -2.6217978,9.606572,-6.9847743,4.0539724,4.0471462,3.904968 C01 [X(C20H23N5)] -0.6317844 0.2527323 -0.1279029 @ 0.000007871 -0.000029994 -0.000017066 0.000010663 0.000021596 0.000025945 -0.000022446 0.000014515 0.000009788 -0.000007177 -0.000005879 -0.000029721 -0.000005317 0.000006199 0.000015195 0.000058308 -0.000027197 -0.000067024 0.000048242 0.000020646 -0.000040082 -0.000053574 0.000012212 0.000056155 -0.000038565 -0.000004652 0.000025503 -0.000007267 0.000023159 0.000017375 -0.000019070 -0.000009938 0.000009863 0.000027211 0.000013581 -0.000008333 0.000003987 -0.000055737 -0.000008004 0.000000681 -0.000012658 0.000001926 -0.000001796 0.000002615 -0.000011378 0.000002220 0.000004631 -0.000001275 0.000000364 0.000007443 0.000009112 -0.000001508 0.000003911 -0.000002769 -0.000000204 -0.000004267 -0.000006774 0.000000658 0.000007071 0.000003536 -0.000010505 -0.000002041 0.000000266 0.000004560 -0.000002003 0.000031698 0.000008179 0.000005479 -0.000002782 0.000004418 0.000001195 -0.000001502 -0.000004265 0.000016126 -0.000015030 -0.000001082 0.000011707 -0.000001716 -0.000007389 0.000003438 0.000009884 -0.000005874 0.000006683 0.000001164 -0.000015576 -0.000004226 0.000005548 0.000009000 -0.000007190 -0.000007903 0.000011781 -0.000001037 -0.000006394 -0.000001008 -0.000001821 0.000004817 0.000012842 -0.000003966 0.000002197 -0.000001192 0.000011693 0.000002141 -0.000006475 -0.000009168 -0.000006427 0.000008200 0.000005209 -0.000003832 -0.000001787 -0.000007705 -0.000001359 0.000002596 0.000008384 0.000000241 -0.000000456 -0.000003522 0.000001682 0.000005681 0.000005251 -0.000004268 0.000000129 -0.000002287 -0.000004015 0.000001455 0.000009273 0.000000592 -0.000003322 0.000000109 0.000001166 -0.000001584 0.000003087 -0.000004236 -0.000006231 0.000005690 0.000003162 -0.000004345 -0.000029297 0.000003513 -0.000002153 -0.000000069 -0.000004859 0.000001121 -0.000006249 0.000014277 310.2474999999998 AuxInfo=1/0/N:25,23,24,18,19,20,21,14,15,16,17,6,7,8,9,22,10,11,12,13,1,2,5,4,3/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2/rA:48NNN2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;s1s3s5;s2s3s4;s10;s10;s11;s11;s14;s15;s16;s17;s4s5;s18s19;s20s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000213565 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H23N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 310.2474999999998 0 1 AuxInfo=1/0/N:25,23,24,18,19,20,21,14,15,16,17,6,7,8,9,22,10,11,12,13,1,2,5,4,3/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2/rA:48NNN2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;s1s3s5;s2s3s4;s10;s10;s11;s11;s14;s15;s16;s17;s4s5;s18s19;s20s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1124.inp" -scrdir="/scratch/" chk=000213565-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 000213565 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 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000040 0.100436 0.025040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.668801e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2014.1527180162 296 692 296 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2474999999998 AuxInfo=1/0/N:25,23,24,18,19,20,21,14,15,16,17,6,7,8,9,22,10,11,12,13,1,2,5,4,3/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2/rA:48NNN2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;s1s3s5;s2s3s4;s10;s10;s11;s11;s14;s15;s16;s17;s4s5;s18s19;s20s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719695 0.000000 2.359035 2.365338 0.000000 4.106962 2.330557 2.448988 0.000000 2.333223 4.111316 2.450840 2.425453 0.000000 2.526605 5.382901 3.404444 5.653453 4.513460 0.000000 5.881829 2.520202 3.800539 4.589368 5.966085 5.388369 0.000000 1.466212 5.087013 2.855441 5.101962 3.724698 1.558943 5.723887 0.000000 5.111370 1.464763 2.881503 3.725473 5.122347 5.153061 1.560210 5.054784 0.000000 3.859792 6.255183 4.541865 6.916573 5.951587 1.520390 5.805170 2.547154 5.691351 0.000000 6.688208 3.852870 4.843545 6.006591 7.174124 5.722589 1.520502 6.208828 2.544507 5.737431 0.000000 1.371253 3.571591 1.370928 2.736429 1.384557 3.317715 5.099293 2.509024 4.248848 4.680026 6.138212 0.000000 3.567295 1.372879 1.371294 1.383629 2.739274 4.690666 3.495557 4.223562 2.518079 5.803906 4.804463 2.300655 0.000000 4.809532 7.653799 5.857338 8.189243 6.991298 2.561230 7.133045 3.543545 7.100083 1.418392 6.971946 5.813046 7.144393 0.000000 4.576703 5.961801 4.663161 7.067593 6.519162 2.552611 5.220386 3.231201 5.111108 1.420570 4.864979 5.155435 5.801409 2.437832 0.000000 6.479341 4.708759 5.054338 6.660753 7.387581 5.025530 2.555189 5.746109 3.418107 4.748623 1.418752 6.211589 5.375758 5.855188 3.811745 0.000000 7.940978 4.658387 5.997613 6.941052 8.335115 7.057801 2.556990 7.449034 3.346805 6.967400 1.419492 7.339560 5.803076 8.171078 5.946827 2.438105 0.000000 6.096899 8.613437 6.990167 9.379861 8.306806 3.862830 7.841471 4.738724 7.875295 2.464587 7.419200 7.075150 8.250084 1.414165 2.820107 6.169296 8.476746 0.000000 5.913407 7.147144 6.021148 8.414576 7.911256 3.855843 6.147313 4.508470 6.136942 2.464958 5.480414 6.543020 7.114638 2.820384 1.412373 4.272221 6.353785 2.443343 0.000000 7.564962 6.008628 6.313522 8.020078 8.673009 5.887473 3.857753 6.648743 4.634937 5.268402 2.463989 7.437792 6.707064 6.172098 4.137253 1.413412 2.820634 6.162067 4.115870 0.000000 8.852311 5.969321 7.093315 8.255030 9.495220 7.699514 3.858814 8.169331 4.582767 7.336177 2.464324 8.405238 7.055216 8.406084 6.165128 2.820720 1.413168 8.476705 6.254590 2.444042 0.000000 3.556249 3.556970 2.759403 1.367342 1.366539 5.504594 5.679342 4.825207 4.834750 6.904273 7.043074 2.318033 2.319673 8.049348 7.300830 7.507787 8.088018 9.331815 8.691448 8.856705 9.354951 0.000000 6.569905 8.397197 7.064447 9.484025 8.715115 4.373493 7.415864 5.137817 7.463289 2.853345 6.767047 7.392389 8.242003 2.450887 2.450228 5.483723 7.660564 1.413864 1.414800 5.234956 7.489630 9.620771 0.000000 8.689066 6.549861 7.233096 8.735163 9.649405 7.192876 4.371633 7.818662 5.117918 6.590714 2.851876 8.452022 7.449868 7.505246 5.374954 2.450116 2.450199 7.409334 5.233886 1.414115 1.414590 9.701389 6.358754 0.000000 4.791330 4.787254 4.266232 2.456810 2.458372 6.855843 6.959378 6.163382 6.165840 8.301751 8.386505 3.703628 3.703106 9.377838 8.774692 8.925664 9.376874 10.698496 10.171227 10.294542 10.689150 1.506881 11.060354 11.108112 0.000000 2.760259 6.111053 4.053235 6.060282 4.632043 1.105960 6.177182 2.185216 6.035749 2.171988 6.592833 3.666956 5.284600 2.667756 3.456039 5.881676 7.967115 4.075359 4.629789 6.746747 8.629730 5.713963 4.881221 8.094939 6.929430 0.000000 2.742938 4.549031 2.837156 4.987352 4.256362 1.106070 4.400561 2.160232 4.317019 2.175107 4.849076 3.061193 3.972130 3.364439 2.787605 4.276563 6.229400 4.563513 4.154029 5.309043 6.982417 5.028768 4.883579 6.594030 6.418144 1.784865 0.000000 5.347697 2.742597 3.469259 4.375776 5.475460 4.720779 1.105397 5.243502 2.173715 5.267454 2.175085 4.624269 3.331920 6.545547 4.918149 2.699342 3.436742 7.363843 5.958888 4.098123 4.618220 5.298947 7.114445 4.885783 6.581695 5.383808 3.657738 0.000000 6.694681 2.756997 4.501817 4.737442 6.448089 6.379492 1.107554 6.689779 2.183744 6.873284 2.170725 5.767455 3.887271 8.189252 6.322284 3.405714 2.730353 8.913057 7.229609 4.595090 4.118000 5.941322 8.491277 4.883209 7.068399 7.102699 5.352897 1.782881 0.000000 2.095001 6.117122 3.875837 6.025171 4.401693 2.195291 6.775428 1.105241 6.066660 2.785497 7.164833 3.353869 5.226991 3.404501 3.583979 6.606178 8.367170 4.518283 4.654763 7.376092 8.991555 5.610520 5.050424 8.548382 6.848373 2.545396 3.081848 6.319958 7.761724 0.000000 2.096915 4.558074 2.587346 4.947898 4.014479 2.181939 5.190227 1.103906 4.359549 2.778711 5.585536 2.692599 3.899175 3.963876 2.942912 5.208317 6.721441 4.955951 4.181799 6.071381 7.413849 4.916710 5.049712 7.130096 6.335408 3.089686 2.487724 4.908406 6.182704 1.787100 0.000000 4.383728 2.080530 2.421077 3.968171 4.841656 4.285802 2.192886 4.120957 1.101939 4.736893 2.792102 3.753193 2.607962 6.151029 4.132880 3.220843 3.752544 6.912091 5.192646 4.372827 4.779411 4.847646 6.510830 5.040303 6.288245 5.250208 3.582058 2.515398 3.095568 5.087315 3.345290 0.000000 5.958652 2.109242 3.760678 4.381200 5.933424 6.065146 2.190794 5.850988 1.106981 6.470031 2.772223 5.105011 3.300374 7.872223 5.720562 3.817100 3.095468 8.534434 6.596180 4.822024 4.272647 5.559888 7.978423 5.013845 6.815767 7.005925 5.304007 3.088220 2.533618 6.793737 5.026854 1.787590 0.000000 1.020922 5.570776 3.252584 4.611651 2.423512 3.145238 6.834695 2.173467 6.078895 4.468888 7.679810 2.025420 4.325846 5.196611 5.358270 7.450023 8.946637 6.518490 6.647289 8.526311 9.864264 3.780409 7.152750 9.679239 4.771509 3.051789 3.510534 6.249154 7.606913 2.379560 2.965055 5.389550 6.925653 0.000000 5.565950 1.021857 3.255165 2.412609 4.606850 6.350212 2.960196 6.053322 2.167759 7.254919 4.341498 4.323659 2.023080 8.647612 6.958534 5.380778 4.948135 9.612709 8.121663 6.663685 6.318719 3.771234 9.384669 7.068414 4.754933 7.024787 5.485072 3.279239 2.800111 7.077369 5.551531 3.004470 2.486526 6.348611 0.000000 4.783553 8.115232 6.156908 8.365596 6.922280 2.765880 7.765278 3.725258 7.727690 2.177313 7.755456 5.885940 7.454580 1.097307 3.433511 6.694857 9.019395 2.177858 3.917675 7.114368 9.340016 8.061612 3.442792 8.477962 9.289900 2.421696 3.651106 7.072367 8.783426 3.466462 4.401084 6.812427 8.573620 4.967955 9.087193 0.000000 4.358740 4.983635 3.942220 6.286551 6.047506 2.753463 4.269706 3.180058 4.057866 2.180999 3.966954 4.669983 4.961611 3.434257 1.097360 3.105926 5.042503 3.917447 2.174587 3.640804 5.392557 6.674072 3.441305 4.796536 8.174614 3.804855 2.650198 4.099891 5.376992 3.775009 2.609554 3.073746 4.628012 5.265893 5.970057 4.342966 0.000000 5.678893 4.619163 4.507715 6.288431 6.721151 4.046880 2.758820 4.929954 3.526899 3.837580 2.179098 5.525695 5.018986 4.945566 3.120592 1.097066 3.434201 5.406205 3.802946 2.175525 3.917713 6.977958 4.925607 3.441027 8.406674 4.840444 3.283908 2.479195 3.720735 5.795269 4.550855 3.147918 4.186923 6.608559 5.393357 5.713831 2.537889 0.000000 8.352510 4.524667 6.234035 6.804626 8.466113 7.752700 2.760336 8.019087 3.400338 7.811658 2.179514 7.598031 5.802732 9.072688 6.844239 3.434230 1.097755 9.456391 7.338844 3.918347 2.176784 8.048248 8.673466 3.442437 9.237965 8.652182 6.878722 3.768238 2.540626 8.973660 7.269062 4.061475 2.936948 9.346201 4.593847 9.884690 5.877008 4.343344 0.000000 6.908783 9.668179 7.978697 10.344154 9.139912 4.738209 8.891841 5.602898 8.958112 3.453734 8.457217 7.964382 9.256846 2.178345 3.916167 7.175943 9.504452 1.096074 3.438279 7.097842 9.450960 10.219683 2.179343 8.325942 11.542659 4.761525 5.491600 8.376151 9.952280 5.256289 5.917760 7.999274 9.628758 7.217425 10.665605 2.504232 5.013511 6.409449 10.500808 0.000000 6.616806 7.234017 6.418770 8.741021 8.490462 4.726916 6.073749 5.251878 6.073746 3.453516 5.198611 7.106886 7.390555 3.916615 2.175236 4.031718 5.857983 3.439291 1.096258 3.601561 5.575313 9.157987 2.181911 4.516118 10.658773 5.590154 4.878226 6.070488 7.119586 5.461881 4.733954 5.190179 6.364948 7.421399 8.165772 5.013910 2.497396 3.849018 6.854556 4.348005 0.000000 7.692892 6.777980 6.752908 8.648534 9.035741 5.744395 4.729674 6.637914 5.453546 4.891323 3.452082 7.752259 7.321425 5.585282 3.781812 2.175731 3.916737 5.391590 3.483526 1.096157 3.440238 9.364236 4.420836 2.181907 10.823819 6.537562 5.317426 4.790907 5.537103 7.252016 6.155816 5.035011 5.731557 8.605093 7.508669 6.549096 3.578594 2.498073 5.014433 6.254115 2.999726 0.000000 9.839094 6.717957 8.014229 9.035634 10.404947 8.764597 4.733466 9.174107 5.376127 8.384582 3.453993 9.348682 7.884144 9.441421 7.174176 3.916740 2.177864 9.452231 7.182023 3.438611 1.096044 10.192113 8.400622 2.179922 11.486714 9.709599 8.055472 5.571858 4.826040 9.982205 8.373216 5.655406 4.896175 10.856078 6.960236 10.394966 6.399903 5.013715 2.503284 10.410864 6.418971 4.348620 0.000000 7.638914 9.321780 8.092087 10.509472 9.790442 5.469285 8.215537 6.194915 8.305460 3.949151 7.420131 8.459068 9.241910 3.444954 3.444222 6.105736 8.179209 2.181874 2.182966 5.620444 7.828724 10.683237 1.095807 6.603029 12.131662 5.957410 5.959584 7.982341 9.271941 6.054689 6.054981 7.374537 8.738164 8.214353 10.296133 4.348570 4.346601 5.678302 9.219920 2.513659 2.517495 4.709572 8.659946 0.000000 9.574971 7.617214 8.231355 9.803229 10.652003 7.961195 5.467426 8.612043 6.173317 7.199133 3.947700 9.421336 8.503045 7.977708 5.936821 3.444260 3.444034 7.693640 5.543407 2.182178 2.182155 10.750303 6.536492 1.095831 12.170672 8.851496 7.449381 5.962236 5.959743 9.262529 7.921270 6.042894 6.015712 10.553891 8.139753 8.984993 5.490811 4.346590 4.347789 8.533764 4.711612 2.517554 2.513700 6.599213 0.000000 5.250721 5.172207 4.751001 2.938452 3.009395 7.487489 7.526006 6.606965 6.557765 8.887244 8.925651 4.208473 4.162044 9.980776 9.291830 9.519466 9.829258 11.269515 10.661366 10.857112 11.130582 2.151091 11.582189 11.603021 1.106516 7.633185 7.121636 7.276742 7.628861 7.210227 6.679718 6.668673 7.069130 5.206754 5.086778 9.927619 8.656020 9.064805 9.633218 12.125447 11.101534 11.415666 11.877295 12.636057 12.653304 0.000000 4.794895 5.640069 4.764910 3.342658 2.572635 6.886946 7.667051 6.235564 6.951906 8.381303 9.064453 3.935832 4.450913 9.334591 9.019080 9.477157 10.142125 10.700439 10.424199 10.839982 11.427362 2.152435 11.197686 11.747952 1.100858 6.790195 6.553714 7.167265 7.840985 6.819430 6.586510 6.973723 7.684566 4.557966 5.703881 9.118614 8.535844 8.855249 10.080237 11.471330 11.007451 11.284444 12.274820 12.284036 12.799318 1.786285 0.000000 5.613880 4.824808 4.764669 2.607148 3.317426 7.462704 6.896703 6.925231 6.254599 8.896171 8.384517 4.432626 3.956609 10.009972 9.310940 9.038810 9.312133 11.321643 10.705547 10.434736 10.672921 2.153668 11.640780 11.185236 1.101635 7.544844 6.892192 6.534605 6.838051 7.697918 7.058121 6.555364 6.879911 5.679099 4.590356 9.949059 8.657700 8.580000 9.083542 12.186531 11.150018 11.029399 11.430497 12.707666 12.268259 1.781419 1.811815 0.000000 C20H23N5 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 0 310.2474999999998 AuxInfo=1/0/N:25,23,24,18,19,20,21,14,15,16,17,6,7,8,9,22,10,11,12,13,1,2,5,4,3/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2/rA:48NNN2N2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;s1s3s5;s2s3s4;s10;s10;s11;s11;s14;s15;s16;s17;s4s5;s18s19;s20s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2211723 0.1488488 0.0915396 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= 98497 LenC2= 16169 LenP2D= 49224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.46D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1047.91205616321 -1048.03426514116 -0.122208977946 -1048.29395576355 -0.259690622387 -1048.30234919639 -0.008393432847 -1048.31581471857 -0.013465522181 -1048.31769569032 -0.001880971743 -1048.31776033250 -0.000064642183 -1048.31776675779 -0.000006425296 -1048.31778852809 -0.000021770298 -1048.31780031982 -0.000011791730 -1048.31779612876 0.000004191061 -1048.31780088860 -0.000004759842 -1048.31780105056 -0.000000161956 -1048.31780105103 -0.000000000474 -1048.31780105123 -0.000000000200 -1048.31780105121 0.000000000027 -1048.31780105 16 1.043035063765e+03 -6.465141153529e+03 2.359635570696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 402653184 MDV= 402472199 LenX= 402472199 LenY= 402384142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652404 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= 710000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 5.69D+02 1.06D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.57D+02 2.30D+00. 144 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 6.34D-01 5.44D-02. 144 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.32D-04 1.11D-03. 87 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.59D-08 1.26D-05. 10 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 5.68D-12 3.51D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 3.15D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 675 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.136 -8.152 288.269 23.597 23.781 136.313 558.907 -15.705 562.388 64.561 67.565 236.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8265.299S 2017-11-17T00:09:40.000+01:00 -14.02374 -14.02357 -13.99081 -13.98409 -13.98372 -10.00158 -10.00079 -9.97016 -9.93667 -9.93555 -9.91686 -9.91557 -9.90794 -9.90703 -9.90669 -9.90637 -9.90629 -9.90612 -9.90574 -9.90504 -9.90454 -9.90423 -9.90299 -9.90026 -9.88289 -0.93950 -0.88179 -0.85112 -0.80463 -0.78709 -0.77832 -0.77635 -0.71431 -0.71116 -0.67478 -0.67324 -0.67215 -0.65711 -0.64995 -0.60397 -0.59288 -0.57513 -0.54719 -0.54536 -0.53737 -0.52351 -0.52106 -0.50935 -0.49659 -0.46190 -0.45901 -0.44085 -0.43505 -0.42393 -0.41672 -0.41170 -0.41110 -0.40490 -0.40130 -0.38332 -0.37691 -0.37531 -0.37169 -0.37004 -0.36625 -0.36134 -0.35445 -0.35198 -0.34593 -0.33701 -0.32591 -0.31785 -0.31651 -0.31099 -0.30685 -0.30289 -0.29866 -0.29699 -0.29384 -0.29174 -0.26899 -0.22813 -0.22516 -0.22380 -0.22189 -0.20465 -0.20222 -0.20193 -0.19360 -0.04803 -0.04200 -0.04088 -0.03707 -0.03556 -0.02881 0.06278 0.06729 0.07331 0.08173 0.08612 0.08825 0.09377 0.10075 0.10644 0.11064 0.11263 0.12210 0.12680 0.12820 0.13091 0.13110 0.14084 0.14422 0.14759 0.14829 0.15513 0.15750 0.16006 0.16167 0.16660 0.17428 0.17706 0.17886 0.18413 0.18589 0.19139 0.19811 0.20373 0.20855 0.21422 0.21786 0.22416 0.23100 0.23537 0.23920 0.24215 0.25245 0.25558 0.26345 0.26583 0.26790 0.27268 0.27968 0.28209 0.28911 0.29426 0.29877 0.30420 0.30803 0.31074 0.31611 0.32195 0.32477 0.33193 0.33443 0.34652 0.34970 0.35149 0.35373 0.35948 0.36230 0.36900 0.37009 0.37513 0.37804 0.38179 0.38312 0.39178 0.39658 0.40073 0.40226 0.40941 0.41158 0.41754 0.42103 0.42504 0.42703 0.43063 0.43714 0.43888 0.43946 0.44543 0.45533 0.46869 0.47088 0.47847 0.48697 0.50084 0.50387 0.50505 0.51372 0.52390 0.53967 0.55094 0.56533 0.57250 0.57886 0.59111 0.60455 0.61246 0.61512 0.62164 0.63291 0.63757 0.65126 0.66213 0.66529 0.67127 0.68157 0.68337 0.70934 0.71607 0.72107 0.72865 0.73740 0.75156 0.75818 0.77289 0.77625 0.79003 0.79702 0.80546 0.81960 0.86599 0.87377 0.87946 0.89165 0.90199 0.91410 0.91949 0.92315 0.93419 0.93927 0.94934 0.95723 0.98358 0.99954 1.00387 1.02954 1.04034 1.06252 1.06819 1.07608 1.08029 1.09253 1.10210 1.11417 1.11727 1.12073 1.14500 1.17420 1.18311 1.20024 1.21808 1.22718 1.23442 1.24218 1.26698 1.27428 1.28999 1.30924 1.34384 1.36418 1.37449 1.39057 1.44791 1.47556 1.49264 1.52641 1.54684 1.56824 22.31320 22.32487 22.42835 22.46294 22.46433 22.51612 22.53406 22.55659 22.56093 22.57462 22.58085 22.64061 22.64539 22.64712 22.67108 22.67561 22.68011 22.68997 22.78165 22.78485 31.48269 31.49374 31.52414 31.55866 31.58117 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 N N N 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 -0.324067 -0.325416 -0.120114 -0.116175 -0.115115 -0.546850 -0.550475 -0.409254 -0.402126 0.498905 0.497099 0.050607 0.062523 -0.436163 -0.376415 -0.408596 -0.403829 -0.222630 -0.233481 -0.215721 -0.228187 0.074370 -0.255159 -0.255687 -0.752907 0.208684 0.239657 0.227512 0.202619 0.233104 0.252275 0.255971 0.234962 0.321061 0.315911 0.232310 0.238653 0.240868 0.230014 0.224695 0.229098 0.230136 0.224500 0.228372 0.228418 0.237568 0.240173 0.238303 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 N N N N N C C C C C C C C C C C C C C C C C C C C -0.003007 -0.009505 -0.120114 -0.116175 -0.115115 -0.098509 -0.120344 0.076124 0.088808 0.498905 0.497099 0.050607 0.062523 -0.203853 -0.137762 -0.167728 -0.173814 0.002065 -0.004384 0.014415 -0.003687 0.074370 -0.026787 -0.027269 -0.036864 0.00000 -6.76664514e-01 4.99431680e-02 -1.37778405e-01 3.38136251e+02 -8.15244395e+00 2.88268933e+02 2.35966679e+01 2.37811089e+01 1.36313287e+02 -19.8722 -4.6069 -0.0004 -0.0003 -0.0001 4.6118 6.0336 18.1233 18.5002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.8462 18.0510 18.1793 21.1362 26.0402 39.8688 43.9524 53.2299 70.4930 96.7180 100.0468 158.8896 164.8958 167.6102 192.0506 230.0433 236.7951 255.7940 299.4977 324.6193 337.8605 351.5559 366.0194 403.6752 408.0534 471.4482 498.3260 502.0303 506.3453 540.3449 560.5825 585.6513 598.3764 599.4779 614.2121 617.2365 617.9857 643.9029 645.1168 704.9716 709.6029 714.0952 756.3382 759.0018 785.4850 795.5970 799.6852 817.5884 819.2967 852.0088 861.3450 897.8807 911.6396 918.4624 945.6044 954.1226 974.6020 980.0877 989.8494 990.2260 993.0631 996.4192 1005.0317 1011.7958 1016.4178 1020.7178 1025.4411 1026.2295 1047.5141 1051.4658 1087.5767 1097.9251 1119.3681 1143.3333 1171.2410 1171.9917 1185.3185 1187.7284 1189.4540 1196.6171 1215.4421 1215.6499 1223.3082 1284.1081 1290.0623 1292.7358 1302.1274 1327.1564 1327.4650 1330.8955 1342.0568 1361.6457 1366.8577 1381.8441 1382.1133 1389.0657 1417.3760 1439.8273 1440.3499 1450.2439 1453.8525 1457.8688 1462.6292 1478.9840 1480.8202 1482.1465 1483.4770 1497.7150 1513.0242 1530.5264 1587.4984 1591.9769 1592.6742 1613.4004 1613.6431 2990.1408 2995.3981 2996.0071 2999.7658 3014.7780 3051.6831 3053.1023 3083.9607 3085.8227 3092.8629 3111.8105 3115.0648 3115.7530 3119.7489 3130.6221 3130.9116 3132.2866 3141.5716 3143.8609 3160.8842 3161.7675 3553.7813 3567.3326 1.0180 3.7631 4.9832 4.8589 5.0506 3.3470 4.4168 3.6158 3.8644 4.7444 4.7681 3.4018 7.4111 4.0040 4.3628 2.9436 3.6341 3.9307 3.2132 4.0277 2.4794 2.9376 3.6077 2.8098 2.8685 4.2844 3.7631 3.4705 4.1430 4.7671 1.2507 1.4767 4.0302 3.7728 2.5616 6.2512 6.1689 3.4282 3.3358 1.7582 1.8218 11.4998 1.8329 1.8365 1.2997 1.3953 6.1512 3.9270 3.7026 1.2485 1.2409 12.6701 1.5201 1.4471 5.3441 2.3854 1.3923 1.3962 6.0133 5.0627 1.3485 1.4784 2.3005 3.9976 1.9843 2.1456 2.1924 2.1872 2.0295 1.6477 1.6119 1.5296 1.9300 3.9494 1.0544 1.0561 1.1187 1.1281 1.6136 2.1768 2.4952 2.4659 2.3696 1.4938 1.3966 1.3442 1.2269 1.3830 1.3950 1.3590 2.0433 1.3732 1.2856 7.7627 7.7155 1.3063 2.5933 2.1623 2.1681 1.1578 1.1558 1.0927 1.1541 1.1446 1.2470 1.9659 2.0598 2.7766 2.3617 5.1330 5.3236 5.9960 5.9803 6.1764 6.1459 1.0607 1.0401 1.0591 1.0668 1.0596 1.1020 1.0991 1.1060 1.0921 1.0997 1.0875 1.0855 1.0878 1.0863 1.1018 1.0910 1.0910 1.0959 1.0958 1.1014 1.1014 1.0764 1.0770 0.0002 0.0007 0.0010 0.0013 0.0020 0.0031 0.0050 0.0060 0.0113 0.0261 0.0281 0.0506 0.1187 0.0663 0.0948 0.0918 0.1201 0.1515 0.1698 0.2501 0.1668 0.2139 0.2848 0.2698 0.2814 0.5611 0.5506 0.5153 0.6258 0.8201 0.2316 0.2984 0.8502 0.7988 0.5694 1.4032 1.3881 0.8374 0.8180 0.5148 0.5405 3.4550 0.6178 0.6234 0.4725 0.5203 2.3176 1.5466 1.4643 0.5340 0.5424 6.0182 0.7444 0.7192 2.8154 1.2794 0.7792 0.7902 3.4714 2.9248 0.7835 0.8648 1.3691 2.4112 1.2078 1.3171 1.3583 1.3572 1.3121 1.0733 1.1234 1.0864 1.4248 3.0418 0.8522 0.8547 0.9260 0.9376 1.3451 1.8365 2.1718 2.1471 2.0892 1.4513 1.3694 1.3235 1.2256 1.4352 1.4483 1.4183 2.1684 1.5000 1.4152 8.7333 8.6836 1.4851 3.0696 2.6411 2.6501 1.4347 1.4394 1.3683 1.4547 1.4751 1.6111 2.5444 2.6708 3.6696 3.1854 7.0844 7.9046 8.9533 8.9378 9.4726 9.4287 5.5877 5.4984 5.6013 5.6558 5.6744 6.0466 6.0363 6.1979 6.1271 6.1977 6.2043 6.2061 6.2219 6.2292 6.3622 6.3011 6.3067 6.3724 6.3814 6.4833 6.4872 8.0092 8.0753 0.1040 0.0762 0.0259 0.0003 0.0215 0.0281 0.3474 0.0151 0.0195 0.3071 0.2301 3.8228 1.2429 4.4451 0.5880 2.8509 0.9815 3.9263 0.5289 1.6038 0.5200 2.0734 0.2121 0.0335 0.0347 12.8906 4.8096 23.9207 7.1482 15.3521 102.9241 32.5916 10.9793 13.0567 52.4201 0.9583 0.9190 13.4949 6.8570 105.1268 0.2926 0.1564 70.4325 13.3765 13.8473 1.9871 22.5193 7.6338 2.4147 2.4276 0.3420 14.9327 3.3295 0.4269 0.4880 6.8990 0.0940 0.0817 0.0933 0.1836 0.2482 0.5825 1.5789 17.9499 1.7920 3.6934 10.1442 10.7084 13.2111 17.2201 7.1001 7.6132 42.6942 0.9268 0.2842 0.1941 0.2428 0.4091 31.0957 1.2756 0.2563 2.3509 42.3886 10.3325 8.0441 7.2752 43.2237 2.3605 13.2286 12.6991 2.2631 37.6624 56.6685 0.1607 0.0540 7.6346 255.4858 0.5733 11.8073 53.7584 85.3122 19.3405 26.2002 9.6539 22.8590 13.2806 57.5060 241.2041 5.2385 1119.9859 378.1847 9.1302 9.9842 1.0128 6.9025 21.6638 10.9793 13.3384 48.3980 48.9288 6.5182 18.1808 22.5193 15.7681 7.3296 11.3557 7.1502 8.3305 3.7314 10.8833 2.2708 23.5255 87.9309 11.9521 10.3845 33.0543 51.9663 55.2693 7 7 7 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 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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