Gaussian 09 GINC-KIMIK2027 CBGUSER 000214982 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.1613999999999 0 1 AuxInfo=1/0/N:18,13,12,19,16,17,14,15,11,7,8,6,10,9,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,17.1,18.1/rA:37OO1O1NNCCC3C3C3CCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s1s2s4;s3s4s5;s5;s11;s12;s8;s8;s14;s15;s13;s16s17;s6;s7;s7;s11;s11;s12;s12;s5;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12397.inp" -scrdir="/scratch/" chk=000214982.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214982 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 6 9 9 10 7 9 10 10 11 27 7 8 20 21 22 14 15 12 23 24 13 25 26 18 28 29 16 30 17 31 19 32 19 33 34 35 36 37 1.4785 1.3821 1.2055 1.2177 1.4912 1.4158 1.4477 1.3911 1.4863 1.029 1.5486 1.5051 1.1133 1.1106 1.1135 1.3996 1.4039 1.5346 1.1141 1.1174 1.534 1.1085 1.1089 1.5266 1.1079 1.1084 1.3985 1.0928 1.3964 1.0884 1.3975 1.0895 1.3999 1.0892 1.0963 1.0964 1.0959 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 9 10 10 11 1 1 1 7 7 8 4 4 4 6 6 21 6 6 14 1 1 2 3 3 4 5 5 5 12 12 23 11 11 11 13 13 25 12 12 12 18 18 28 8 8 16 8 8 17 14 14 19 15 15 19 13 13 13 34 34 35 16 16 17 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 9 9 10 10 11 27 27 7 8 20 8 20 20 6 21 22 21 22 22 14 15 15 2 4 4 4 5 5 12 23 24 23 24 24 13 25 26 25 26 26 18 28 29 28 29 29 16 30 30 17 31 31 19 32 32 19 33 33 34 35 36 35 36 36 17 37 37 111.2998 111.269 119.8775 128.8493 118.6639 120.5964 116.1826 105.3598 108.8846 103.1067 113.6375 113.1916 111.8051 103.0627 110.5259 110.2458 112.7717 113.0583 107.1877 121.1987 118.6811 120.1174 122.4951 108.9717 128.5331 118.443 125.7516 115.6694 112.7295 107.0439 109.0275 111.0197 109.8978 106.912 112.8737 110.0726 108.7414 109.9934 109.7158 105.148 111.5428 110.0037 110.1121 109.69 109.4695 105.8632 119.833 119.7641 120.4013 119.7555 120.4518 119.7927 120.157 119.7402 120.1028 120.1795 119.8767 119.9439 111.6794 111.0979 111.7929 107.2626 107.4051 107.3606 119.9569 120.078 119.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 27 27 10 10 10 27 27 27 1 1 1 8 8 8 20 20 20 1 1 7 7 20 20 6 6 15 15 6 6 14 14 5 5 5 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 12 12 12 28 28 28 29 29 29 8 8 30 30 8 8 31 31 14 14 32 32 15 15 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 9 9 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 7 8 20 2 4 6 21 22 6 21 22 1 2 1 2 3 5 3 5 3 4 3 4 12 23 24 12 23 24 4 21 22 4 21 22 4 21 22 14 15 14 15 14 15 16 30 16 30 17 31 17 31 13 25 26 13 25 26 13 25 26 18 28 29 18 28 29 18 28 29 34 35 36 34 35 36 34 35 36 19 32 19 32 19 33 19 33 17 37 17 37 16 37 16 37 1.8628 -120.374 120.7622 178.0478 -2.0001 -0.1424 -120.8827 120.7966 -179.4578 59.8019 -58.5188 1.3122 -178.7394 -179.45 0.4983 3.4736 -172.5331 -175.7072 8.2861 16.3796 -167.9476 171.5344 -12.7927 93.2038 -144.44 -29.1262 -63.029 59.3272 174.641 -0.982 118.2121 -119.9847 118.1364 -122.6695 -0.8663 -112.9151 6.2791 128.0822 5.5212 -173.8816 -111.5632 69.034 118.7866 -60.6162 -179.6563 -0.1193 -0.2619 179.2751 179.7397 -0.2329 0.3302 -179.6424 70.4142 -52.9012 -167.5948 -49.679 -172.9944 72.312 -167.7463 68.9383 -45.7553 176.792 54.8401 -61.461 -59.8487 178.1994 61.8983 55.351 -66.6009 177.098 59.7493 179.4628 -60.6229 -178.1179 -58.4044 61.5099 -62.3687 57.3448 177.2591 0.0243 179.9728 -179.5098 0.4388 -0.1611 179.8907 179.8117 -0.1365 0.1446 -179.9436 -179.8038 0.1081 -0.0756 -179.9876 179.8725 -0.0394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9713 LenP2D= 30855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.92D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00103 0.00173 0.00287 0.00325 0.00372 0.00506 0.00714 0.01185 0.01357 0.01617 0.01874 0.02083 0.02094 0.02118 0.02142 0.02161 0.02197 0.02454 0.02562 0.03478 0.03509 0.04248 0.04290 0.04445 0.04683 0.04814 0.04843 0.04957 0.05290 0.05480 0.05520 0.05582 0.05871 0.08053 0.08264 0.08484 0.08880 0.09555 0.09675 0.11578 0.12080 0.12605 0.14133 0.15099 0.15398 0.15657 0.15851 0.15957 0.16000 0.16012 0.16063 0.16135 0.20230 0.21097 0.21388 0.21953 0.22026 0.22459 0.22737 0.23907 0.24031 0.24529 0.25088 0.25449 0.25782 0.27452 0.28723 0.29142 0.29792 0.30831 0.31695 0.32137 0.32240 0.32395 0.32498 0.32573 0.32777 0.32805 0.32967 0.33023 0.33920 0.34091 0.34164 0.34377 0.34634 0.34883 0.34918 0.34950 0.35097 0.35517 0.37343 0.39517 0.41417 0.41908 0.42715 0.43213 0.45623 0.46206 0.46548 0.47794 0.59320 0.65292 0.83003 0.90478 RFO step: Lambda=-3.06988711D-08. 1 2 3 0.02801174 0.00029107 0.00000002 0.00012686 0.00000177 0.00000177 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 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 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 2.87294 2.65266 2.36740 2.39306 2.79196 2.65005 2.72650 2.59170 2.78401 1.94677 2.94025 2.85270 2.08828 2.07889 2.08689 2.68040 2.67472 2.92402 2.09343 2.08492 2.92113 2.09342 2.09643 2.91761 2.09710 2.09487 2.66515 2.07176 2.67049 2.07322 2.67533 2.07006 2.67000 2.06979 2.09057 2.08863 2.09109 2.07028 1.89830 1.95633 2.09745 2.22459 2.11937 2.05681 2.10507 1.80753 1.92340 1.84013 2.02153 1.93006 1.92910 1.78142 1.93693 1.93160 1.96472 1.95848 1.88991 2.11008 2.09067 2.08241 2.15221 1.90063 2.23033 2.07574 2.20507 2.00235 1.97506 1.89072 1.87010 1.91502 1.92266 1.88777 1.98768 1.90119 1.88289 1.91817 1.90682 1.86271 1.96449 1.90631 1.91396 1.91109 1.90588 1.85913 2.09895 2.09249 2.09141 2.10289 2.08903 2.09127 2.09747 2.09235 2.09336 2.09361 2.09327 2.09628 1.93656 1.94469 1.93801 1.88147 1.87829 1.88212 2.09094 2.09572 2.09651 -0.32744 -2.50023 1.70095 -2.99520 0.15177 -0.29953 -2.39662 1.78779 2.93971 0.84263 -1.25616 0.10344 -3.03247 3.13865 0.00274 -0.06074 3.08891 -3.08828 0.06137 0.03014 -3.12020 3.10529 -0.04505 1.82212 -2.33354 -0.30060 -1.25121 0.87632 2.90926 0.36192 2.43946 -1.70640 2.46956 -1.73609 0.40125 -1.60192 0.47562 2.61295 1.01785 -2.13162 -1.02613 2.10759 3.04487 -0.10460 3.12951 -0.03985 -0.00424 3.10958 -3.12074 0.02268 0.01310 -3.12667 1.09562 -1.05214 -3.06780 -1.01824 3.11718 1.10152 -3.09466 1.04076 -0.97490 3.11258 0.98602 -1.04527 -1.03213 3.12449 1.09321 1.00616 -1.12040 3.13150 1.04652 -3.14006 -1.04164 -3.11282 -1.01621 1.08221 -1.08340 1.01320 3.11162 -0.00689 3.13116 -3.12073 0.01732 -0.01080 3.13782 3.12896 -0.00560 0.00924 -3.13883 -3.12881 0.00631 -0.00043 -3.13554 3.13412 -0.00100 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00009 -0.00006 -0.00012 0.00013 0.00001 0.00001 0.00002 -0.00002 -0.00006 0.00003 0.00000 -0.00005 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00008 -0.00005 0.00005 0.00002 0.00039 -0.00013 -0.00022 -0.00006 0.00002 -0.00011 0.00006 0.00002 0.00005 -0.00002 0.00000 0.00002 0.00006 -0.00009 0.00004 -0.00003 0.00006 -0.00003 -0.00005 0.00004 0.00001 -0.00005 0.00014 -0.00010 -0.00010 0.00022 -0.00004 -0.00014 0.00028 -0.00021 0.00012 0.00011 -0.00019 -0.00003 -0.00006 0.00005 0.00014 -0.00004 0.00012 -0.00023 0.00001 -0.00002 0.00001 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0.00224 0.00064 0.00080 -0.00133 -0.00117 -0.00039 -0.00057 0.00094 0.00076 0.02364 0.02343 0.02309 0.02224 0.02203 0.02169 0.00476 0.00466 0.00522 0.00503 0.00493 0.00549 0.00444 0.00434 0.00490 -0.00931 -0.01144 -0.00896 -0.01109 -0.00824 -0.01037 -0.00278 -0.00301 -0.00065 -0.00089 0.00267 0.00212 0.00058 0.00002 -0.00254 -0.00275 -0.00287 -0.00323 -0.00344 -0.00356 -0.00310 -0.00331 -0.00344 -0.00419 -0.00377 -0.00405 -0.00369 -0.00327 -0.00356 -0.00379 -0.00337 -0.00366 0.00041 0.00041 0.00036 0.00022 0.00022 0.00017 -0.00006 -0.00006 -0.00012 0.00018 0.00025 0.00043 0.00049 -0.00004 0.00004 0.00052 0.00059 0.00036 0.00014 0.00030 0.00008 -0.00044 -0.00021 -0.00051 -0.00029 -0.00031 0.00029 -0.00011 -0.00006 0.00009 0.00005 0.00005 -0.00008 -0.00023 0.00006 -0.00026 -0.00014 0.00013 -0.00006 0.00010 -0.00015 -0.00002 -0.00015 0.00029 -0.00005 -0.00012 0.00009 0.00002 0.00000 0.00004 -0.00004 0.00011 -0.00017 -0.00004 0.00005 0.00000 0.00001 0.00003 0.00003 0.00008 -0.00001 0.00003 0.00000 -0.00054 -0.00047 0.00025 0.00041 0.00154 -0.00023 -0.00114 -0.00062 0.00058 0.00056 0.00001 -0.00038 -0.00009 -0.00050 0.00004 -0.00008 0.00035 -0.00025 0.00038 0.00045 -0.00048 0.00001 0.00002 -0.00023 0.00020 -0.00004 0.00045 -0.00040 -0.00049 0.00127 -0.00089 -0.00070 0.00138 -0.00058 0.00032 0.00047 -0.00050 -0.00019 -0.00025 0.00014 0.00018 0.00000 0.00057 -0.00059 -0.00016 -0.00001 -0.00002 -0.00030 0.00032 0.00002 0.00003 -0.00006 0.00005 -0.00014 0.00009 0.00003 -0.00003 0.00000 0.00048 -0.00007 -0.00016 -0.00020 -0.00006 0.00000 -0.00010 0.00008 0.00002 -0.00537 -0.00532 -0.00583 0.00335 0.00339 -0.00343 -0.00357 -0.00403 -0.00543 -0.00557 -0.00603 0.00012 0.00016 0.00229 0.00233 0.00053 0.00072 -0.00175 -0.00156 -0.00147 -0.00168 0.00149 0.00128 0.03312 0.03281 0.03232 0.03005 0.02974 0.02924 0.00513 0.00504 0.00562 0.00542 0.00534 0.00592 0.00496 0.00488 0.00546 -0.00766 -0.00957 -0.00729 -0.00920 -0.00669 -0.00860 -0.00247 -0.00261 -0.00057 -0.00071 0.00228 0.00190 0.00041 0.00003 -0.00428 -0.00462 -0.00476 -0.00508 -0.00541 -0.00555 -0.00477 -0.00511 -0.00525 -0.00722 -0.00659 -0.00690 -0.00652 -0.00589 -0.00620 -0.00661 -0.00597 -0.00628 0.00014 0.00016 0.00001 -0.00017 -0.00014 -0.00030 -0.00060 -0.00057 -0.00073 0.00018 0.00024 0.00033 0.00039 0.00013 0.00010 0.00052 0.00048 0.00036 0.00012 0.00031 0.00006 -0.00052 -0.00027 -0.00048 -0.00024 2.87263 2.65294 2.36729 2.39301 2.79205 2.65011 2.72655 2.59161 2.78378 1.94682 2.93999 2.85257 2.08840 2.07883 2.08699 2.68025 2.67469 2.92387 2.09372 2.08487 2.92101 2.09351 2.09645 2.91761 2.09715 2.09484 2.66525 2.07159 2.67044 2.07327 2.67533 2.07006 2.67003 2.06982 2.09065 2.08862 2.09112 2.07027 1.89776 1.95586 2.09770 2.22500 2.12091 2.05658 2.10393 1.80691 1.92398 1.84069 2.02154 1.92968 1.92900 1.78092 1.93697 1.93152 1.96507 1.95823 1.89030 2.11053 2.09019 2.08242 2.15224 1.90040 2.23053 2.07570 2.20551 2.00194 1.97458 1.89199 1.86921 1.91432 1.92403 1.88719 1.98800 1.90166 1.88238 1.91798 1.90657 1.86285 1.96467 1.90630 1.91453 1.91050 1.90572 1.85912 2.09893 2.09218 2.09174 2.10291 2.08906 2.09121 2.09752 2.09221 2.09345 2.09365 2.09324 2.09628 1.93704 1.94462 1.93785 1.88126 1.87823 1.88212 2.09084 2.09580 2.09652 -0.33281 -2.50555 1.69512 -2.99184 0.15516 -0.30295 -2.40019 1.78376 2.93429 0.83706 -1.26218 0.10356 -3.03231 3.14094 0.00507 -0.06021 3.08963 -3.09003 0.05981 0.02867 -3.12188 3.10678 -0.04377 1.85524 -2.30072 -0.26828 -1.22117 0.90606 2.93850 0.36705 2.44450 -1.70077 2.47498 -1.73075 0.40716 -1.59696 0.48050 2.61841 1.01019 -2.14119 -1.03342 2.09839 3.03818 -0.11320 3.12704 -0.04246 -0.00481 3.10887 -3.11845 0.02458 0.01351 -3.12664 1.09134 -1.05676 -3.07256 -1.02332 3.11176 1.09596 -3.09943 1.03565 -0.98015 3.10535 0.97943 -1.05216 -1.03866 3.11860 1.08701 0.99955 -1.12638 3.12522 1.04666 -3.13990 -1.04163 -3.11298 -1.01635 1.08191 -1.08400 1.01263 3.11089 -0.00671 3.13140 -3.12040 0.01771 -0.01067 3.13792 3.12948 -0.00512 0.00961 -3.13871 -3.12850 0.00637 -0.00095 -3.13582 3.13364 -0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.108342 0.028014 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -5.122431e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 6 9 9 10 7 9 10 10 11 27 7 8 20 21 22 14 15 12 23 24 13 25 26 18 28 29 16 30 17 31 19 32 19 33 34 35 36 37 1.5203 1.4037 1.2528 1.2664 1.4774 1.4023 1.4428 1.3715 1.4732 1.0302 1.5559 1.5096 1.1051 1.1001 1.1043 1.4184 1.4154 1.5473 1.1078 1.1033 1.5458 1.1078 1.1094 1.5439 1.1097 1.1086 1.4103 1.0963 1.4132 1.0971 1.4157 1.0954 1.4129 1.0953 1.1063 1.1053 1.1066 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 9 10 10 11 1 1 1 7 7 8 4 4 4 6 6 21 6 6 14 1 1 2 3 3 4 5 5 5 12 12 23 11 11 11 13 13 25 12 12 12 18 18 28 8 8 16 8 8 17 14 14 19 15 15 19 13 13 13 34 34 35 16 16 17 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 9 9 10 10 11 27 27 7 8 20 8 20 20 6 21 22 21 22 22 14 15 15 2 4 4 4 5 5 12 23 24 23 24 24 13 25 26 25 26 26 18 28 29 28 29 29 16 30 30 17 31 31 19 32 32 19 33 33 34 35 36 35 36 36 17 37 37 108.7646 112.0894 120.175 127.4596 121.4309 117.8465 120.6118 103.5638 110.2027 105.4318 115.8252 110.5844 110.5292 102.068 110.978 110.6726 112.5704 112.2124 108.2839 120.8986 119.7864 119.3135 123.3127 108.8981 127.7884 118.9312 126.3409 114.7261 113.1628 108.3305 107.1487 109.7225 110.1602 108.1615 113.8858 108.9301 107.8814 109.9031 109.253 106.7254 112.5571 109.2233 109.6621 109.4974 109.1989 106.5203 120.2611 119.8907 119.8291 120.4867 119.6925 119.8207 120.1763 119.883 119.9404 119.9552 119.9357 120.1079 110.9566 111.4225 111.0398 107.8001 107.6183 107.8377 119.8019 120.0761 120.1209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 27 27 10 10 10 27 27 27 1 1 1 8 8 8 20 20 20 1 1 7 7 20 20 6 6 15 15 6 6 14 14 5 5 5 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 12 12 12 28 28 28 29 29 29 8 8 30 30 8 8 31 31 14 14 32 32 15 15 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 9 9 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 7 8 20 2 4 6 21 22 6 21 22 1 2 1 2 3 5 3 5 3 4 3 4 12 23 24 12 23 24 4 21 22 4 21 22 4 21 22 14 15 14 15 14 15 16 30 16 30 17 31 17 31 13 25 26 13 25 26 13 25 26 18 28 29 18 28 29 18 28 29 34 35 36 34 35 36 34 35 36 19 32 19 32 19 33 19 33 17 37 17 37 16 37 16 -18.7612 -143.2526 97.4575 -171.6121 8.6955 -17.1618 -137.316 102.4327 168.4331 48.2789 -71.9724 5.9267 -173.7479 179.8316 0.157 -3.48 176.9815 -176.9452 3.5163 1.7271 -178.7744 177.9203 -2.5812 104.3996 -133.7018 -17.223 -71.6892 50.2094 166.6882 20.7364 139.7706 -97.7693 141.4953 -99.4705 22.9897 -91.7834 27.2509 149.711 58.3186 -122.1327 -58.7927 120.7559 174.4582 -5.9931 179.3076 -2.2834 -0.2431 178.1659 -178.8052 1.2993 0.7506 -179.1449 62.7743 -60.2835 -175.7722 -58.3411 178.6011 63.1124 -177.311 59.6312 -55.8575 178.3377 56.4945 -59.8893 -59.1369 179.02 62.6361 57.6488 -64.1943 179.4218 59.9611 -179.9122 -59.6816 -178.3513 -58.2246 62.0059 -62.0744 58.0523 178.2829 -0.3949 179.4023 -178.8049 0.9923 -0.619 179.784 179.2764 -0.3206 0.5297 -179.8414 -179.2675 0.3614 -0.0246 -179.6533 179.5717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:18,13,12,19,16,17,14,15,11,7,8,6,10,9,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,17.1,18.1/rA:37OO1O1NNCCC3C3C3CCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s1s2s4;s3s4s5;s5;s11;s12;s8;s8;s14;s15;s13;s16s17;s6;s7;s7;s11;s11;s12;s12;s5;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270165 0.000000 4.546467 4.270908 0.000000 2.277517 2.363050 2.292993 0.000000 4.284817 2.875696 2.323217 2.403275 0.000000 1.478465 3.509857 4.258981 2.380251 4.761459 0.000000 2.407661 3.573780 2.780316 1.491195 3.776283 1.548575 0.000000 2.427301 4.446646 5.148437 3.477925 5.807443 1.505138 2.555895 0.000000 1.382142 1.205467 3.635689 1.415783 2.947163 2.362358 2.399953 3.410339 0.000000 3.690197 3.080395 1.217686 1.447698 1.391099 3.768831 2.543677 4.777316 2.582948 0.000000 5.744615 4.232970 2.851594 3.767124 1.486348 6.146603 5.016478 7.107952 4.405505 2.475475 0.000000 6.311626 4.714285 3.689209 4.494224 2.515344 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9.980241 10.478174 10.715957 2.449611 2.446889 1.415723 1.412902 11.508659 0.000000 2.103939 4.003900 4.645604 2.885856 5.081173 1.105069 2.202513 2.161030 2.898804 4.159499 6.456545 7.496412 7.878825 3.457303 2.610096 4.612962 4.021121 9.145707 4.839905 0.000000 3.310489 4.397785 2.646597 2.134672 4.070027 2.223739 1.100100 3.206219 3.234100 2.765388 5.177919 6.179979 6.970326 3.987174 3.982405 5.192076 5.187643 8.174543 5.699431 2.415531 0.000000 3.011081 4.148354 2.989045 2.134098 4.138842 2.222510 1.104334 2.693715 3.011397 2.923484 5.301035 5.896196 6.514395 2.810063 3.871654 4.023883 4.825238 7.487655 4.888762 3.085570 1.786632 0.000000 6.176930 4.381090 3.766373 4.400666 2.103375 6.679223 5.724430 8.047707 4.796809 3.257476 1.107797 2.185940 2.832949 8.386089 9.194782 9.765091 10.470312 4.258454 10.727572 6.896362 5.853528 6.160567 0.000000 6.121185 4.852495 2.450223 3.961037 2.084752 6.252513 4.989521 7.518902 4.835615 2.538286 1.103292 2.188194 3.537678 7.810480 8.648604 9.135147 9.862053 4.754016 10.081048 6.546966 4.944491 5.251525 1.790640 0.000000 6.316522 4.897849 3.515224 4.462457 2.776091 6.698164 5.489010 7.680679 5.059424 3.340761 2.175676 1.107789 2.186916 7.516531 9.007747 8.714044 10.030050 2.814305 9.901144 7.343565 5.853105 5.339273 3.093738 2.510678 0.000000 7.522229 5.801570 4.495031 5.623135 3.448177 7.967638 6.784360 9.108525 6.161254 4.349452 2.163118 1.109382 2.179711 9.095861 10.388809 10.352560 11.506646 2.793032 11.492153 8.452932 7.005191 6.820629 2.514371 2.470764 1.779122 0.000000 3.838668 1.944940 3.240902 2.488950 1.030184 4.614015 3.962593 5.907856 2.437985 2.064487 2.185724 2.968325 3.027816 6.174367 7.129919 7.554365 8.357470 4.474367 8.543999 4.998990 4.475302 4.427748 2.490643 3.018882 3.322814 3.960611 0.000000 6.884892 4.697662 5.492952 5.589506 3.435006 7.773120 7.002185 8.952993 5.528874 4.744990 2.811213 2.179591 1.109738 8.957455 10.251569 10.246219 11.398832 2.181504 11.398387 8.225550 7.474730 7.218526 2.598034 3.807712 3.098701 2.534580 3.230317 0.000000 5.566880 3.546955 4.750216 4.448211 2.790161 6.491626 5.782150 7.517952 4.293670 3.870034 2.843986 2.184388 1.108559 7.365506 8.872808 8.602023 9.927339 2.176763 9.809249 7.109407 6.435479 5.860668 3.185239 3.855598 2.538977 3.097202 2.438149 1.777654 0.000000 2.894640 4.436086 5.253108 3.667980 5.618737 2.761934 3.048707 2.182595 3.552110 4.789905 6.909649 7.199053 7.336953 1.096330 3.440204 2.174669 3.923025 8.071140 3.441565 3.826247 4.006352 2.515360 7.712344 7.169831 6.619628 8.240953 5.490204 8.079699 6.432193 0.000000 3.842113 6.095713 6.564991 5.011108 7.326055 2.732311 3.911019 2.178386 5.000411 6.288857 8.691987 9.646260 10.033375 3.440202 1.097101 3.919197 2.177756 11.197382 3.439893 2.343402 3.987638 4.343983 9.202235 8.706955 9.355602 10.610805 7.260827 10.461603 9.212427 4.347489 0.000000 5.079607 6.833496 7.499802 6.106677 8.100194 4.720093 5.222587 3.444396 5.985747 7.209697 9.348553 9.534813 9.648581 2.174501 3.917525 1.095427 3.439782 10.199951 2.179968 5.583825 5.966380 4.580746 10.190596 9.546830 8.845054 10.545277 7.984803 10.449931 8.741744 2.501495 5.014540 0.000000 5.678712 8.016056 8.471575 6.999397 9.368490 4.707112 5.770787 3.445977 6.948363 8.283911 10.735637 11.497138 11.832242 3.922175 2.177495 3.441253 1.095288 12.819608 2.179111 4.698611 5.955189 5.791197 11.362913 10.750907 11.044207 12.486892 9.295399 12.387476 10.953843 5.018279 2.505321 4.346727 0.000000 7.549435 5.865128 5.971195 6.273148 4.722369 8.282500 7.355962 9.080795 6.386956 5.515258 4.290514 2.835947 2.197584 8.627018 10.486794 9.681101 11.372506 1.106283 11.010930 9.057119 7.974409 7.095394 4.825176 4.958164 2.628902 3.154627 4.748306 3.107778 2.541533 7.581653 10.982805 9.576126 12.445586 0.000000 7.920537 5.911239 6.962248 6.918660 5.198202 8.897783 8.178957 9.790670 6.733838 6.267677 4.787219 3.533931 2.202689 9.430044 11.179293 10.531457 12.126968 1.105254 11.835031 9.580858 8.847258 8.101126 4.954156 5.678177 3.829416 3.809942 4.933702 2.528349 2.522062 8.406103 11.607829 10.473779 13.185601 1.786901 0.000000 8.576048 6.631635 6.584954 7.136177 5.136209 9.329847 8.357883 10.309559 7.282901 6.168358 4.273407 2.835146 2.198843 10.029582 11.685934 11.176673 12.686919 1.106557 12.457010 9.966119 8.843176 8.261392 4.462509 4.925766 3.177170 2.604053 5.205852 2.547588 3.104934 9.030391 12.059222 11.166152 13.733965 1.785883 1.787549 0.000000 6.150161 8.312916 8.855152 7.426182 9.686492 5.441749 6.272445 3.932316 7.332144 8.655294 11.012508 11.454574 11.675136 3.441731 3.440542 2.181522 2.179463 12.399924 1.095543 5.914263 6.735657 5.885049 11.781896 11.106102 10.835390 12.463116 9.592338 12.386919 10.763217 4.345183 4.345598 2.511488 2.512104 11.853479 12.705413 13.354621 0.000000 0.8668777 0.1416121 0.1368310 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9474 LenP2D= 30076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.02D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -877.926963675296 -877.742631503978 0.184332171318 -878.225250252297 -0.482618748319 -878.339297128064 -0.114046875768 -878.359730114834 -0.020432986769 -878.370343179284 -0.010613064450 -878.370979001803 -0.000635822520 -878.371014602835 -0.000035601031 -878.371027623036 -0.000013020202 -878.370935024979 0.000092598057 -878.370935274302 -0.000000249323 -878.370935459597 -0.000000185295 -878.370935628039 -0.000000168443 -878.370935655309 -0.000000027270 -878.370935657071 -0.000000001761 -878.370935657134 -0.000000000063 -878.370935657146 -0.000000000012 -878.370935657 17 8.747583953734e+02 -4.846591412030e+03 1.694536830413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.88539559e-01 -2.20145313e-02 -5.50202574e-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 8 8 8 7 7 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 -0.007503313 0.002344632 0.007453931 0.048801210 0.034056595 0.033921470 0.000449640 -0.034795843 -0.055536687 -0.009552813 0.001621682 0.005214094 0.000207723 0.005133095 -0.009865514 -0.002742041 -0.002622144 0.010273135 0.013171003 -0.008833641 -0.011585293 0.000537667 -0.006385859 0.003674884 -0.022973751 -0.033470867 -0.037719327 0.000324710 0.031941943 0.059596718 -0.000206630 -0.015084243 0.000468317 0.002019538 -0.000637379 -0.002875990 -0.000739254 0.000038130 0.002288583 0.007088904 0.006185141 0.006512260 0.000169994 -0.004263836 -0.000592988 -0.000032279 0.009385964 0.000852718 -0.006958543 -0.004505979 -0.007173281 0.000935354 0.006203944 0.002432562 -0.007794206 0.006139998 -0.005181716 0.000535403 0.000355620 -0.008735797 0.000532369 0.004267258 0.000736467 -0.000212411 -0.000715720 0.007085958 -0.001476222 0.002484269 -0.003721248 -0.003895691 0.005615490 0.007433864 -0.001183898 -0.001203515 0.001203220 0.001797689 -0.000283599 0.001489997 -0.006608870 -0.004182666 0.000709604 0.001080189 -0.001261933 -0.000415016 -0.000938658 0.000438562 -0.000113007 -0.000162013 -0.000502799 0.000800068 0.000137116 -0.006080874 -0.000666412 -0.000176531 0.004036636 0.000631624 -0.002919510 -0.001875846 -0.002727547 -0.005252493 0.001165697 -0.003656457 0.001477547 0.005015666 0.003531084 0.005301157 -0.002187972 -0.003675143 -0.003238083 0.002464393 -0.002069133 0.059596718 0.013048176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -878.224088187657 -877.945322297731 0.278765889926 -878.346561830748 -0.401239533017 -878.368787208440 -0.022225377691 -878.384514994901 -0.015727786461 -878.385068040084 -0.000553045183 -878.385331541149 -0.000263501066 -878.385357512990 -0.000025971841 -878.385567940430 -0.000210427440 -878.385562225268 0.000005715162 -878.385568983991 -0.000006758723 -878.385568981967 0.000000002024 -878.385569061277 -0.000000079310 -878.385569065301 -0.000000004024 -878.385569065415 -0.000000000114 -878.385569065427 -0.000000000012 -878.385569065468 -0.000000000041 -878.385569065 17 8.741436432146e+02 -4.798393376072e+03 1.670779693731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817723 -18.771392 -18.739303 -14.064598 -14.023416 -10.065821 -10.036998 -9.991549 -9.963317 -9.935429 -9.931687 -9.925290 -9.923658 -9.923280 -9.922821 -9.922557 -9.893667 -9.891948 -9.881217 -1.033896 -0.967199 -0.957019 -0.874154 -0.846076 -0.798144 -0.738020 -0.717842 -0.692459 -0.682508 -0.660130 -0.618257 -0.607138 -0.570197 -0.565846 -0.549706 -0.538887 -0.513409 -0.497782 -0.488558 -0.468332 -0.446700 -0.437554 -0.425995 -0.421466 -0.406066 -0.397045 -0.392005 -0.389590 -0.389210 -0.384125 -0.379942 -0.374140 -0.360698 -0.352125 -0.343285 -0.336081 -0.330185 -0.321206 -0.318854 -0.317234 -0.299994 -0.284365 -0.282548 -0.267856 -0.255522 -0.244017 -0.240593 -0.238698 -0.224774 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0.996428 1.003539 1.018895 1.031043 1.043985 1.063787 1.072350 1.087157 1.108039 1.116571 1.127064 1.134707 1.156021 1.168326 1.176152 1.216797 1.234211 1.256501 1.295926 1.318931 1.333113 1.375238 1.424601 1.457542 1.474709 1.620295 1.706129 1.765915 22.287139 22.347356 22.394064 22.491428 22.497773 22.538843 22.552057 22.587683 22.607091 22.641945 22.642999 22.662182 22.669791 22.759185 31.460556 31.497137 41.495568 41.525709 41.559402 29.115617 29.117299 29.117804 22.044484 22.045223 15.957983 15.959975 15.957844 15.957012 15.954667 15.958836 15.954725 15.954547 15.955868 15.955983 15.955948 15.958078 15.958964 15.957749 2.314348 2.403099 2.681572 2.354253 2.026034 1.512219 1.637611 1.416285 1.605735 1.623915 1.589956 1.682528 1.768187 1.545079 1.434079 1.607468 1.483442 1.392703 1.579179 1.091662 1.363492 1.403784 1.414624 1.323469 1.379576 1.352086 1.358944 1.401118 1.336889 1.531361 1.779939 1.313815 1.319718 2.026548 1.472018 1.377572 1.266842 1.715387 1.458910 1.309233 1.379661 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2.869345 2.810523 2.817777 3.029809 2.914535 3.013628 2.993352 2.911721 2.999051 2.961426 2.967168 2.743023 2.989550 2.653897 2.853309 2.585675 2.618660 2.596164 2.654134 2.681853 2.719962 2.820004 2.888163 2.713903 2.740137 2.904759 2.816096 2.844984 3.070594 2.887592 3.816789 3.481935 2.954989 5.036809 5.098245 5.210989 57.406117 57.397225 57.396454 57.414679 57.414268 57.406199 57.400779 57.405080 57.395198 57.386413 57.389034 57.371429 57.397263 57.381738 80.075089 80.074307 105.849028 105.843598 105.842827 8.741436432146D+02 PT14865.800S 2017-11-24T16:33:26.000+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 O O O N N 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 -0.247701 -0.220825 -0.246847 -0.312671 -0.394187 -0.203501 -0.358295 0.402153 0.248919 0.301555 -0.399516 -0.338296 -0.346288 -0.374896 -0.390936 -0.224773 -0.227577 -0.699164 -0.238609 0.259725 0.254016 0.267355 0.211291 0.250550 0.216038 0.197024 0.349961 0.196077 0.202578 0.276928 0.235892 0.235598 0.233337 0.215580 0.221724 0.212130 0.235654 0.00000 -10.06582 -10.03700 -9.99155 -9.96332 -9.93543 -9.93169 -9.92529 -9.92366 -9.92328 -9.92282 -9.92256 -9.89367 -9.89195 -9.88122 -1.03390 -0.96720 -0.95702 -0.87415 -0.84608 -0.79814 -0.73802 -0.71784 -0.69246 -0.68251 -0.66013 -0.61826 -0.60714 -0.57020 -0.56585 -0.54971 -0.53889 -0.51341 -0.49778 -0.48856 -0.46833 -0.44670 -0.43755 -0.42600 -0.42147 -0.40607 -0.39705 -0.39201 -0.38959 -0.38921 -0.38413 -0.37994 -0.37414 -0.36070 -0.35212 -0.34328 -0.33608 -0.33018 -0.32121 -0.31885 -0.31723 -0.29999 -0.28437 -0.28255 -0.26786 -0.25552 -0.24402 -0.24059 -0.23870 -0.22477 -0.21619 -0.06546 -0.05508 -0.04767 0.01301 0.02438 0.06987 0.07681 0.08146 0.08378 0.09171 0.09417 0.10068 0.10436 0.11008 0.11855 0.12015 0.12828 0.13032 0.13654 0.14380 0.14599 0.15120 0.15297 0.16138 0.16895 0.17412 0.18449 0.19272 0.19958 0.20259 0.20338 0.21225 0.21624 0.22309 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81772 -18.77139 -18.73930 -14.06460 -14.02342 -10.06582 -10.03700 -9.99155 -9.96332 -9.93543 -9.93169 -9.92529 -9.92366 -9.92328 -9.92282 -9.92256 -9.89367 -9.89195 -9.88122 -1.03390 -0.96720 -0.95702 -0.87415 -0.84608 -0.79814 -0.73802 -0.71784 -0.69246 -0.68251 -0.66013 -0.61826 -0.60714 -0.57020 -0.56585 -0.54971 -0.53889 -0.51341 -0.49778 -0.48856 -0.46833 -0.44670 -0.43755 -0.42600 -0.42147 -0.40607 -0.39705 -0.39201 -0.38959 -0.38921 -0.38413 -0.37994 -0.37414 -0.36070 -0.35212 -0.34328 -0.33608 -0.33018 -0.32121 -0.31885 -0.31723 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13249 0.85915 0.95931 0.91475 0.99293 1.21042 1.18686 0.19449 0.40272 0.38780 1.13251 0.85919 0.97332 0.85761 1.15226 1.08785 1.14593 0.32885 0.37703 0.34891 1.13251 0.85921 0.97126 0.85875 1.29639 1.06115 1.02626 0.45219 0.37094 0.26210 1.15919 0.83106 0.82484 0.69484 0.96148 1.13539 0.99726 0.15766 0.37164 0.15594 1.15912 0.83120 0.82114 0.71476 0.94710 1.13643 1.04022 0.10166 0.42118 0.22504 1.17446 0.81388 0.74300 0.66579 0.87845 0.87086 0.79814 0.03507 0.16109 0.10098 1.17431 0.81420 0.73680 0.64141 0.75434 0.98568 0.90245 0.02287 0.25894 0.10259 1.17436 0.81401 0.75650 0.37804 0.89797 0.89662 0.80563 -0.19629 -0.20247 0.14079 1.17450 0.81427 0.80000 0.13034 0.82605 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1.1850 13.4614 7.4673 -8124.8933 -1077.9973 -748.7849 -257.9688 91.6832 -193.3840 -32.0340 12.0288 -32.3356 -1648.1768 -1717.6886 -303.9359 -86.1434 41.1330 -52.8965 0 -878.3855691 4.081E-9 8.41E-6 15.5169835,-0.8777073,-14.6392762,2.5597396,3.9976461,-7.966335 C01 [X(C14H18N2O3)] -0.8032887 -0.0874088 -0.4587408 @ 0.000018058 -0.000000986 0.000004461 0.000002457 -0.000003958 -0.000003928 0.000002205 0.000009360 -0.000002113 0.000003967 0.000002885 -0.000018280 0.000008747 -0.000008895 -0.000014603 -0.000007308 -0.000005196 -0.000022427 -0.000003633 -0.000005609 0.000005682 0.000003665 -0.000018252 -0.000004827 -0.000001254 -0.000007203 0.000019561 -0.000019289 0.000000802 -0.000010532 0.000018111 0.000014412 0.000012487 -0.000015425 -0.000002922 0.000003182 0.000009211 0.000017309 -0.000002922 -0.000017043 0.000017732 -0.000003888 0.000004291 -0.000005657 -0.000002689 0.000017778 -0.000010512 0.000006944 -0.000005500 0.000003077 0.000002846 0.000004904 -0.000013550 0.000014697 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AuxInfo=1/0/N:18,13,12,19,16,17,14,15,11,7,8,6,10,9,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,17.1,18.1/rA:37OO1O1NNCCC3C3C3CCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s1s2s4;s3s4s5;s5;s11;s12;s8;s8;s14;s15;s13;s16s17;s6;s7;s7;s11;s11;s12;s12;s5;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000214982 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:18,13,12,19,16,17,14,15,11,7,8,6,10,9,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,17.1,18.1/rA:37OO1O1NNCCC3C3C3CCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s1s2s4;s3s4s5;s5;s11;s12;s8;s8;s14;s15;s13;s16s17;s6;s7;s7;s11;s11;s12;s12;s5;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32459.inp" -scrdir="/scratch/" chk=000214982-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 000214982 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000045 0.093583 0.028406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.178239e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1375.0844712492 226 528 226 70 70 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 37 37 37 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 0 244.1613999999999 AuxInfo=1/0/N:18,13,12,19,16,17,14,15,11,7,8,6,10,9,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,17.1,18.1/rA:37OO1O1NNCCC3C3C3CCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s1s2s4;s3s4s5;s5;s11;s12;s8;s8;s14;s15;s13;s16s17;s6;s7;s7;s11;s11;s12;s12;s5;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339124 0.000000 4.595226 4.299081 0.000000 2.283016 2.385160 2.335181 0.000000 4.240287 2.771237 2.354347 2.370219 0.000000 1.520296 3.579187 4.267181 2.359005 4.699733 0.000000 2.416959 3.602453 2.804060 1.477440 3.738112 1.555911 0.000000 2.485012 4.732625 5.385980 3.656372 6.001152 1.509586 2.597326 0.000000 1.403726 1.252772 3.659202 1.402346 2.873337 2.377967 2.389075 3.606537 0.000000 3.687122 3.051446 1.266355 1.442800 1.371467 3.738958 2.531288 4.994305 2.551353 0.000000 5.712844 4.115141 2.900045 3.757254 1.473236 6.107845 5.008067 7.391148 4.343312 2.481652 0.000000 6.458365 4.745630 3.824613 4.642269 2.521498 6.966784 5.850969 8.091037 5.104678 3.470545 1.547323 0.000000 6.495290 4.479403 4.945965 5.116643 3.107759 7.307039 6.445134 8.386573 5.164532 4.263661 2.592428 1.545796 0.000000 3.054028 5.016177 5.728917 4.108215 6.284601 2.547516 3.190311 1.418408 4.015381 5.342940 7.622999 8.062416 8.266380 0.000000 3.592241 5.914323 6.450259 4.843341 7.208338 2.530822 3.685787 1.415399 4.805034 6.158722 8.590702 9.393605 9.731531 2.445616 0.000000 4.373765 6.353333 7.001740 5.507160 7.661747 3.840916 4.509982 2.452983 5.403321 6.704046 8.971669 9.330745 9.511403 1.410335 2.822145 0.000000 4.771543 7.089892 7.602853 6.077896 8.438630 3.833690 4.874031 2.455588 6.018469 7.372153 9.809111 10.504369 10.812522 2.826893 1.413160 2.447213 0.000000 7.641823 5.715855 6.111341 6.365073 4.536499 8.468057 7.591829 9.400870 6.393899 5.551852 3.963631 2.569870 1.543931 9.082545 10.788937 10.218507 11.764521 0.000000 5.089386 7.279418 7.844929 6.356331 8.638164 4.346216 5.210989 2.836774 6.269162 7.608353 9.980241 10.478174 10.715958 2.449611 2.446889 1.415723 1.412902 11.508660 0.000000 2.103939 4.003900 4.645603 2.885855 5.081172 1.105069 2.202513 2.161030 2.898804 4.159499 6.456544 7.496412 7.878825 3.457303 2.610096 4.612962 4.021121 9.145707 4.839906 0.000000 3.310489 4.397786 2.646597 2.134672 4.070028 2.223738 1.100101 3.206219 3.234100 2.765389 5.177919 6.179979 6.970326 3.987174 3.982405 5.192076 5.187642 8.174543 5.699431 2.415530 0.000000 3.011082 4.148354 2.989044 2.134098 4.138842 2.222510 1.104334 2.693715 3.011397 2.923484 5.301034 5.896195 6.514395 2.810064 3.871655 4.023884 4.825239 7.487654 4.888762 3.085569 1.786632 0.000000 6.176930 4.381090 3.766373 4.400666 2.103375 6.679222 5.724429 8.047707 4.796808 3.257475 1.107797 2.185941 2.832949 8.386089 9.194782 9.765091 10.470312 4.258455 10.727572 6.896361 5.853528 6.160566 0.000000 6.121185 4.852495 2.450224 3.961037 2.084752 6.252512 4.989521 7.518903 4.835615 2.538286 1.103293 2.188194 3.537678 7.810480 8.648604 9.135147 9.862053 4.754017 10.081049 6.546965 4.944492 5.251525 1.790640 0.000000 6.316523 4.897849 3.515225 4.462458 2.776092 6.698164 5.489010 7.680680 5.059424 3.340762 2.175677 1.107789 2.186916 7.516531 9.007748 8.714045 10.030050 2.814305 9.901145 7.343565 5.853105 5.339273 3.093739 2.510679 0.000000 7.522229 5.801570 4.495031 5.623135 3.448177 7.967638 6.784360 9.108525 6.161253 4.349451 2.163118 1.109382 2.179711 9.095861 10.388808 10.352560 11.506645 2.793032 11.492154 8.452931 7.005191 6.820628 2.514372 2.470764 1.779121 0.000000 3.838668 1.944940 3.240903 2.488950 1.030184 4.614015 3.962593 5.907856 2.437985 2.064488 2.185723 2.968325 3.027816 6.174367 7.129919 7.554365 8.357470 4.474367 8.544000 4.998989 4.475303 4.427748 2.490643 3.018882 3.322815 3.960611 0.000000 6.884893 4.697662 5.492953 5.589506 3.435006 7.773120 7.002185 8.952993 5.528874 4.744991 2.811213 2.179591 1.109738 8.957455 10.251569 10.246219 11.398831 2.181504 11.398388 8.225550 7.474731 7.218526 2.598034 3.807712 3.098702 2.534580 3.230317 0.000000 5.566880 3.546955 4.750215 4.448211 2.790161 6.491625 5.782149 7.517952 4.293669 3.870033 2.843986 2.184388 1.108560 7.365506 8.872807 8.602023 9.927338 2.176764 9.809250 7.109406 6.435479 5.860667 3.185239 3.855598 2.538977 3.097202 2.438148 1.777655 0.000000 2.894640 4.436086 5.253108 3.667981 5.618737 2.761933 3.048707 2.182595 3.552110 4.789905 6.909648 7.199053 7.336953 1.096330 3.440205 2.174669 3.923025 8.071140 3.441565 3.826247 4.006352 2.515361 7.712343 7.169831 6.619628 8.240953 5.490204 8.079699 6.432193 0.000000 3.842112 6.095714 6.564990 5.011108 7.326055 2.732311 3.911019 2.178386 5.000411 6.288857 8.691986 9.646260 10.033375 3.440202 1.097101 3.919197 2.177756 11.197382 3.439893 2.343402 3.987637 4.343982 9.202234 8.706954 9.355603 10.610804 7.260827 10.461603 9.212426 4.347490 0.000000 5.079607 6.833496 7.499802 6.106677 8.100194 4.720092 5.222587 3.444396 5.985746 7.209697 9.348552 9.534812 9.648581 2.174501 3.917525 1.095427 3.439782 10.199951 2.179968 5.583825 5.966380 4.580746 10.190596 9.546830 8.845054 10.545276 7.984803 10.449931 8.741743 2.501495 5.014540 0.000000 5.678712 8.016057 8.471575 6.999397 9.368490 4.707113 5.770787 3.445977 6.948363 8.283912 10.735637 11.497138 11.832242 3.922175 2.177496 3.441253 1.095288 12.819609 2.179111 4.698611 5.955189 5.791197 11.362913 10.750908 11.044208 12.486892 9.295399 12.387477 10.953844 5.018279 2.505322 4.346727 0.000000 7.549436 5.865129 5.971195 6.273149 4.722370 8.282500 7.355962 9.080796 6.386956 5.515258 4.290514 2.835948 2.197584 8.627019 10.486795 9.681101 11.372506 1.106283 11.010930 9.057119 7.974409 7.095394 4.825177 4.958164 2.628902 3.154626 4.748307 3.107779 2.541534 7.581653 10.982805 9.576126 12.445587 0.000000 7.920538 5.911238 6.962248 6.918660 5.198202 8.897782 8.178956 9.790669 6.733837 6.267677 4.787218 3.533930 2.202688 9.430044 11.179292 10.531457 12.126967 1.105253 11.835032 9.580857 8.847258 8.101125 4.954156 5.678177 3.829416 3.809942 4.933702 2.528349 2.522062 8.406102 11.607829 10.473779 13.185601 1.786901 0.000000 8.576049 6.631635 6.584954 7.136177 5.136210 9.329846 8.357883 10.309559 7.282901 6.168358 4.273408 2.835147 2.198843 10.029582 11.685934 11.176674 12.686919 1.106557 12.457011 9.966118 8.843177 8.261392 4.462509 4.925766 3.177170 2.604053 5.205853 2.547588 3.104935 9.030391 12.059222 11.166152 13.733966 1.785883 1.787549 0.000000 6.150161 8.312917 8.855152 7.426182 9.686492 5.441749 6.272445 3.932316 7.332145 8.655294 11.012508 11.454574 11.675137 3.441731 3.440542 2.181522 2.179463 12.399924 1.095543 5.914264 6.735657 5.885050 11.781895 11.106102 10.835391 12.463116 9.592339 12.386919 10.763217 4.345183 4.345598 2.511489 2.512104 11.853479 12.705413 13.354622 0.000000 C14H18N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:18,13,12,19,16,17,14,15,11,7,8,6,10,9,5,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,17.1,18.1/rA:37OO1O1NNCCC3C3C3CCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s1s2s4;s3s4s5;s5;s11;s12;s8;s8;s14;s15;s13;s16s17;s6;s7;s7;s11;s11;s12;s12;s5;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8668777 0.1416121 0.1368310 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= 11325 NPrTT= 57744 LenC2= 9474 LenP2D= 30076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.02D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -877.945468540130 -877.660958468470 0.284510071660 -878.219239022889 -0.558280554420 -878.331507246858 -0.112268223969 -878.367437883725 -0.035930636866 -878.384332039423 -0.016894155699 -878.385425815746 -0.001093776323 -878.385473087815 -0.000047272069 -878.385502770741 -0.000029682926 -878.385510153772 -0.000007383032 -878.385509816273 0.000000337500 -878.385510557788 -0.000000741516 -878.385510642685 -0.000000084896 -878.385510688209 -0.000000045525 -878.385510691939 -0.000000003730 -878.385510692086 -0.000000000146 -878.385510692112 -0.000000000026 -878.385510692103 0.000000000009 -878.385510692 18 8.741439583861e+02 -4.798394025550e+03 1.670780085223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859144. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.21D+02 6.78D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 9.02D+01 1.90D+00. 111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.64D-01 5.62D-02. 111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.04D-04 7.36D-04. 73 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.63D-08 1.44D-05. 8 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.97D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 8.66D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 528 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.126 -0.840 147.948 10.297 -4.466 128.406 367.094 7.796 269.738 31.031 -0.750 251.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2484.100S 2017-11-24T16:44:03.000+01:00 -18.81771 -18.77139 -18.73930 -14.06459 -14.02342 -10.06581 -10.03700 -9.99155 -9.96332 -9.93542 -9.93168 -9.92528 -9.92365 -9.92327 -9.92282 -9.92255 -9.89366 -9.89194 -9.88121 -1.03389 -0.96720 -0.95702 -0.87415 -0.84608 -0.79814 -0.73802 -0.71784 -0.69246 -0.68251 -0.66013 -0.61825 -0.60714 -0.57020 -0.56584 -0.54970 -0.53888 -0.51341 -0.49778 -0.48855 -0.46833 -0.44670 -0.43755 -0.42599 -0.42146 -0.40606 -0.39704 -0.39200 -0.38959 -0.38921 -0.38412 -0.37994 -0.37414 -0.36070 -0.35212 -0.34328 -0.33608 -0.33018 -0.32120 -0.31885 -0.31723 -0.29999 -0.28436 -0.28255 -0.26785 -0.25552 -0.24402 -0.24059 -0.23870 -0.22477 -0.21619 -0.06546 -0.05508 -0.04767 0.01301 0.02440 0.06987 0.07682 0.08147 0.08379 0.09171 0.09418 0.10068 0.10436 0.11009 0.11856 0.12016 0.12829 0.13033 0.13655 0.14381 0.14600 0.15120 0.15298 0.16139 0.16895 0.17412 0.18449 0.19273 0.19959 0.20259 0.20339 0.21226 0.21625 0.22310 0.22646 0.23630 0.24277 0.25423 0.25739 0.26713 0.26796 0.27139 0.28000 0.28301 0.28677 0.29277 0.29675 0.30018 0.30924 0.32182 0.32465 0.32959 0.33371 0.33904 0.34343 0.35165 0.35436 0.36230 0.37094 0.37928 0.38297 0.39092 0.39187 0.39305 0.41319 0.41802 0.41923 0.42768 0.43769 0.45692 0.46012 0.47342 0.48127 0.48449 0.48750 0.49441 0.51166 0.53092 0.54988 0.56546 0.58798 0.60132 0.61050 0.62023 0.62779 0.64619 0.65782 0.67836 0.69051 0.70893 0.72794 0.73035 0.77004 0.79610 0.79772 0.81692 0.84002 0.85885 0.86568 0.88229 0.89248 0.90007 0.90753 0.92035 0.94151 0.94626 0.95569 0.96480 0.98484 0.99643 1.00353 1.01890 1.03104 1.04398 1.06379 1.07235 1.08716 1.10804 1.11658 1.12707 1.13471 1.15603 1.16833 1.17615 1.21680 1.23422 1.25650 1.29594 1.31894 1.33312 1.37524 1.42462 1.45754 1.47471 1.62029 1.70613 1.76593 22.28714 22.34736 22.39407 22.49143 22.49778 22.53885 22.55206 22.58768 22.60709 22.64195 22.64300 22.66218 22.66979 22.75919 31.46056 31.49714 41.49557 41.52572 41.55941 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 O O O N N 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 -0.241007 -0.263475 -0.290745 -0.289434 -0.397863 -0.241599 -0.393581 0.534913 0.280083 0.309471 -0.387580 -0.329354 -0.352337 -0.366900 -0.449089 -0.226197 -0.216667 -0.687147 -0.234059 0.252600 0.274397 0.269224 0.211771 0.252956 0.211556 0.193947 0.362147 0.192357 0.209216 0.241259 0.233512 0.231826 0.232867 0.211883 0.218846 0.207539 0.234664 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 O O O N N C C C C C C C C C C C C C C -0.241007 -0.263475 -0.290745 -0.289434 -0.035715 0.011001 0.150041 0.534913 0.280083 0.309471 0.077147 0.076149 0.049235 -0.125641 -0.215577 0.005629 0.016200 -0.048880 0.000605 0.00000 -8.04931848e-01 -7.58986643e-02 -4.57863991e-01 2.44125641e+02 -8.39561495e-01 1.47948239e+02 1.02968209e+01 -4.46577887e+00 1.28405716e+02 -23.5309 -9.6201 -3.8534 0.0005 0.0008 0.0010 5.2083 16.9223 28.3654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.3544 16.0890 28.2952 43.5512 61.4343 76.9939 88.7061 116.4138 146.4444 163.5592 206.6474 220.4206 233.2388 235.5142 256.7473 280.3028 292.1924 347.7402 385.0010 401.1069 436.9725 507.3989 513.6641 578.9745 612.8526 614.4403 654.2354 681.5457 687.1774 702.7781 710.1702 732.2987 754.5374 767.6351 775.2977 797.8828 846.2264 847.5785 850.9677 895.0759 924.1928 935.8169 974.4481 976.4865 981.6969 992.4818 1000.1543 1013.5029 1026.8587 1044.8524 1055.0689 1080.2251 1094.0756 1119.5431 1138.8915 1167.3498 1175.4953 1187.0841 1190.2966 1202.7797 1222.1649 1229.9916 1255.0096 1265.4115 1290.9459 1292.4797 1309.1789 1313.2706 1339.4052 1349.9643 1364.0649 1365.7547 1388.7552 1393.3710 1447.1118 1458.2171 1460.6610 1474.5217 1477.5605 1486.5822 1486.8897 1492.9275 1537.9773 1597.3558 1616.9477 1632.0888 1685.9443 2964.5822 2973.2967 2976.4977 2989.8175 3010.2970 3020.4923 3030.1179 3042.6802 3069.7604 3075.1912 3079.1620 3105.7416 3122.0349 3128.1808 3139.6171 3152.4913 3168.3376 3397.8992 4.1767 4.0870 4.2088 4.3741 4.8523 1.7684 6.1807 3.8218 4.4438 4.1826 6.6205 2.3712 1.9336 2.0534 3.7073 3.3511 4.3172 3.6133 7.0034 2.7854 4.2718 3.8484 2.7351 3.7344 5.9765 6.1878 4.8660 7.3661 5.7783 1.7001 6.2458 1.2572 1.4007 1.8780 2.1196 4.2188 1.8447 2.1860 1.2584 4.1249 1.5012 1.7372 1.6437 1.3985 2.6613 4.8027 1.3611 3.2149 2.1320 3.5463 2.7147 2.9588 1.6637 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