Gaussian 09 GINC-KIMIK2032 CBGUSER 000203034 EM64L-G09RevD.01 7-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 274.21209999999985 0 1 AuxInfo=1/0/N:16,21,18,19,17,22,14,15,13,20,5,6,7,8,9,12,10,11,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.2/rA:45ONNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s9;s3s4;s10;s11;s12;s12;s1;s13;s14;s15;s4;s18s19;s17s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17954.inp" -scrdir="/scratch/" chk=000203034.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 000203034 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 16 14 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 10 16 5 6 9 7 8 11 11 20 7 23 24 8 25 26 27 28 29 30 10 31 32 12 33 13 14 15 17 34 18 35 19 36 37 38 39 22 40 21 41 21 42 22 43 44 45 1.453 1.4375 1.499 1.4991 1.4955 1.4943 1.4958 1.4101 1.381 1.3549 1.5422 1.1108 1.1125 1.5411 1.112 1.1126 1.1127 1.1141 1.1123 1.1158 1.5501 1.1111 1.1109 1.5127 1.1134 1.4227 1.4 1.4037 1.3901 1.0856 1.3982 1.0922 1.3963 1.0911 1.0943 1.0976 1.0931 1.4002 1.0906 1.3979 1.0882 1.3997 1.0882 1.4021 1.0972 1.0877 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 7 7 8 11 2 2 2 7 7 23 2 2 2 8 8 25 3 3 3 5 5 27 3 3 3 6 6 29 2 2 2 10 10 31 1 1 1 9 9 12 3 3 4 10 10 14 11 11 17 12 12 18 12 12 19 1 1 1 37 37 38 13 13 22 14 14 21 15 15 21 4 4 22 18 18 19 17 17 20 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 6 9 9 8 11 11 20 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 10 31 32 31 32 32 9 12 33 12 33 33 4 13 13 14 15 15 17 34 34 18 35 35 19 36 36 37 38 39 38 39 39 22 40 40 21 41 41 21 42 42 22 43 43 19 44 44 20 45 45 114.458 109.7327 111.3147 111.6801 112.0008 117.8588 118.1977 118.1766 109.1002 108.4622 112.9449 109.1488 109.7216 107.3856 109.7153 112.8919 108.2012 109.7409 108.7991 107.3802 109.1702 109.8701 110.929 109.3858 109.8898 107.5709 109.5047 111.0838 109.2874 110.4977 109.3962 107.0216 107.6117 114.1012 111.4541 108.9501 109.5684 105.0905 106.0672 106.7254 110.2647 111.9632 111.4978 110.1347 117.0596 121.3761 121.3465 121.4008 118.6421 119.9571 118.738 120.5028 120.7474 119.9269 119.4078 120.6649 119.8802 119.7331 120.3859 110.5045 102.5574 110.8256 110.5412 111.3985 110.6921 120.1932 119.8867 119.9201 120.1537 119.8026 120.0436 120.1619 119.8939 119.9442 123.3692 115.3456 121.2827 119.92 120.0804 119.9996 118.1582 121.0457 120.7959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 16 16 16 10 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 20 20 11 11 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 31 31 31 32 32 32 1 1 9 9 33 33 3 3 4 4 10 10 15 15 10 10 14 14 11 11 34 34 12 12 35 35 12 12 36 36 13 13 40 40 14 14 41 41 15 15 42 42 4 4 43 43 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 22 22 22 22 9 12 33 37 38 39 7 23 24 7 23 24 8 25 26 8 25 26 10 31 32 10 31 32 5 27 28 5 27 28 6 29 30 6 29 30 4 13 4 13 3 13 22 43 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 1 12 33 1 12 33 1 12 33 14 15 14 15 14 15 17 34 17 34 18 35 18 35 19 36 19 36 22 40 22 40 21 41 21 41 21 42 21 42 20 45 20 45 19 44 19 44 18 44 18 44 17 45 17 45 -101.0628 139.4022 19.792 -62.9561 179.1979 61.0312 -61.411 179.8003 60.8915 174.4472 55.6585 -63.2503 60.6152 -62.1222 179.1816 -175.4561 61.8065 -56.8897 -98.6679 22.3469 141.1789 138.2989 -100.6863 18.1456 -57.9943 -177.9482 63.2431 159.8209 39.867 -78.9417 57.0452 -65.2786 176.8616 -160.9103 76.7658 -41.094 151.8883 -33.4051 12.0553 -173.2381 173.0476 -1.6606 1.1417 -179.43 59.2734 179.5252 -62.5937 177.6328 -62.1154 55.7656 -64.9486 55.3032 173.1843 -57.4695 65.2037 -177.2191 67.1146 -170.2122 -52.635 -175.6656 -52.9925 64.5847 146.8689 -97.0866 26.8141 22.6762 138.7207 -97.3785 -91.7919 24.2526 148.1534 5.5032 -174.4702 -110.1415 69.8851 125.1974 -54.7759 -173.1496 5.6107 1.3301 -179.9096 -179.7914 -0.0223 0.1816 179.9508 179.8296 -0.499 -0.1441 179.5272 -0.4321 179.5762 -179.1892 0.819 -0.0947 179.9045 -179.8608 0.1383 0.0195 -179.9208 -179.6497 0.41 -0.081 -179.983 179.9107 0.0088 -0.03 179.957 179.9709 -0.0421 0.0676 -179.9194 -179.9921 0.0209 -0.2791 179.6231 -179.6745 0.2276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13322 LenP2D= 41569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.45D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00245 0.00450 0.00530 0.00577 0.00640 0.00754 0.00887 0.00987 0.01166 0.01493 0.01707 0.01801 0.01984 0.02066 0.02077 0.02090 0.02098 0.02103 0.02105 0.02111 0.02115 0.02118 0.02122 0.02151 0.02165 0.02178 0.02542 0.02923 0.04004 0.04400 0.04492 0.04623 0.05272 0.05335 0.05578 0.05600 0.05825 0.05992 0.06120 0.07763 0.07868 0.08743 0.08805 0.08909 0.08967 0.09028 0.09329 0.09910 0.09930 0.10512 0.12573 0.13096 0.14831 0.15696 0.15911 0.15991 0.15996 0.15999 0.16000 0.16001 0.16005 0.16039 0.16053 0.16084 0.16249 0.16552 0.17656 0.17927 0.20780 0.21420 0.21994 0.22006 0.22019 0.22441 0.22960 0.23731 0.24396 0.24595 0.25948 0.26892 0.27292 0.28348 0.28770 0.29474 0.30544 0.31040 0.31891 0.32044 0.32097 0.32174 0.32253 0.32324 0.32344 0.32374 0.32404 0.32499 0.32538 0.32624 0.32770 0.33473 0.33995 0.34003 0.34133 0.34360 0.34596 0.34748 0.34859 0.35020 0.35038 0.35117 0.35196 0.35556 0.38691 0.39738 0.41339 0.41747 0.42318 0.42532 0.43795 0.44136 0.45199 0.45595 0.45762 0.46217 0.46673 0.46876 0.52084 0.52732 RFO step: Lambda=-1.77538690D-08. 1 2 0.00091675 0.00000032 0.00000096 0.00000095 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.78339 2.75929 2.79860 2.80955 2.80145 2.77808 2.79275 2.63824 2.60302 2.56878 2.91816 2.09048 2.11744 2.90583 2.11387 2.08851 2.08064 2.10108 2.10033 2.07940 2.95284 2.11210 2.08601 2.88567 2.10522 2.71186 2.67597 2.68266 2.65628 2.06498 2.67242 2.06567 2.66943 2.07099 2.09920 2.08148 2.09949 2.67871 2.07095 2.67155 2.07171 2.67374 2.07169 2.66651 2.07307 2.07133 2.06603 1.97799 1.92528 1.96654 1.98209 1.98785 2.16713 2.11272 2.07492 1.93689 1.90953 1.94073 1.89742 1.89783 1.88008 1.92489 1.94773 1.89293 1.90366 1.90546 1.88842 1.92675 1.92978 1.92396 1.89247 1.90079 1.88922 1.93250 1.90964 1.87887 1.89796 1.94414 1.90030 1.95942 1.94974 1.89856 1.89483 1.89091 1.86729 1.91289 1.88977 1.90245 1.96294 1.89380 1.90124 2.02679 2.14781 2.10857 2.11486 2.08709 2.08119 2.07542 2.12429 2.08337 2.09905 2.07177 2.11233 2.10054 2.07716 2.10536 1.94095 1.85086 1.96179 1.90832 1.89918 1.90153 2.09879 2.08377 2.10059 2.10139 2.08813 2.09366 2.09925 2.08956 2.09437 2.16404 2.01154 2.10760 2.08495 2.09937 2.09886 2.04438 2.12788 2.11087 -1.44791 2.68829 0.62240 -1.07366 3.13669 1.06062 -1.02312 -3.11681 1.09179 3.02481 0.93112 -1.14346 1.02611 -1.09271 3.11191 -3.03037 1.13399 -0.94456 -1.43106 0.70230 2.75962 2.64701 -1.50281 0.55450 -0.92238 -3.01652 1.17838 2.40629 0.31215 -1.77614 0.93514 -1.15654 3.06410 -2.38706 1.80445 -0.25810 3.12090 -0.02755 0.17912 -2.96933 3.11532 -0.01958 0.00178 -3.14159 0.95659 3.07304 -1.15801 3.05747 -1.10925 0.94287 -1.18337 0.93309 2.98522 -0.96776 1.13090 -3.05800 1.17705 -3.00747 -0.91319 -3.04596 -0.94729 1.14700 2.70111 -1.47900 0.62546 0.53688 2.63995 -1.53877 -1.48512 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0.00017 0.00008 0.00019 0.00020 -0.00007 -0.00008 -0.00006 -0.00009 -0.00010 -0.00008 -0.00006 -0.00007 -0.00006 -0.00034 -0.00034 -0.00045 -0.00039 -0.00039 -0.00051 -0.00046 -0.00046 -0.00057 -0.00043 -0.00041 -0.00055 -0.00054 -0.00042 -0.00041 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00006 -0.00001 0.00007 0.00003 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00008 -0.00004 -0.00008 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00003 -0.00008 0.00000 0.00005 0.00000 -0.00003 0.00005 0.00002 0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00006 -0.00002 -0.00004 -0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00006 -0.00002 -0.00004 0.00003 0.00003 -0.00002 -0.00005 -0.00001 -0.00001 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00006 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00008 0.00010 -0.00014 0.00018 -0.00013 0.00005 0.00014 -0.00011 0.00028 -0.00010 0.00010 -0.00007 -0.00007 -0.00014 -0.00006 0.00005 0.00002 0.00009 -0.00015 0.00006 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00002 0.00006 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00049 0.00047 0.00063 -0.00043 -0.00040 -0.00042 -0.00009 -0.00011 -0.00012 -0.00008 -0.00011 -0.00012 0.00005 0.00005 0.00006 0.00009 0.00009 0.00010 0.00013 0.00024 0.00013 0.00014 0.00025 0.00014 -0.00012 -0.00019 -0.00019 -0.00027 -0.00034 -0.00034 0.00005 0.00005 -0.00006 0.00020 0.00020 0.00009 0.00000 0.00022 -0.00016 0.00007 0.00016 -0.00006 -0.00004 0.00009 0.00013 0.00017 0.00020 0.00012 0.00016 0.00018 0.00017 0.00022 0.00024 -0.00004 -0.00006 0.00003 -0.00004 -0.00006 0.00003 -0.00003 -0.00006 0.00003 -0.00091 -0.00088 -0.00114 -0.00108 -0.00106 -0.00132 -0.00106 -0.00103 -0.00130 -0.00035 -0.00034 -0.00059 -0.00058 -0.00037 -0.00036 -0.00013 -0.00013 0.00010 0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00017 0.00002 0.00018 -0.00003 -0.00007 -0.00004 -0.00008 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00018 -0.00018 -0.00006 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00010 0.00007 -0.00003 -0.00006 2.78331 2.75929 2.79865 2.80955 2.80141 2.77813 2.79276 2.63825 2.60307 2.56874 2.91816 2.09048 2.11741 2.90585 2.11386 2.08852 2.08064 2.10107 2.10031 2.07941 2.95286 2.11213 2.08600 2.88573 2.10520 2.71181 2.67592 2.68264 2.65629 2.06498 2.67242 2.06568 2.66945 2.07101 2.09920 2.08149 2.09948 2.67868 2.07095 2.67156 2.07171 2.67373 2.07169 2.66654 2.07307 2.07133 2.06602 1.97794 1.92524 1.96660 1.98207 1.98781 2.16717 2.11275 2.07490 1.93684 1.90952 1.94072 1.89748 1.89783 1.88010 1.92489 1.94773 1.89292 1.90366 1.90547 1.88842 1.92673 1.92979 1.92393 1.89254 1.90076 1.88922 1.93247 1.90962 1.87887 1.89798 1.94407 1.90039 1.95928 1.94992 1.89843 1.89488 1.89104 1.86718 1.91317 1.88967 1.90254 1.96288 1.89373 1.90110 2.02672 2.14786 2.10859 2.11495 2.08695 2.08125 2.07541 2.12427 2.08340 2.09901 2.07179 2.11236 2.10052 2.07722 2.10531 1.94093 1.85086 1.96178 1.90831 1.89920 1.90155 2.09879 2.08377 2.10059 2.10140 2.08814 2.09364 2.09923 2.08955 2.09441 2.16404 2.01156 2.10758 2.08497 2.09933 2.09888 2.04439 2.12786 2.11088 -1.44741 2.68876 0.62303 -1.07409 3.13629 1.06020 -1.02320 -3.11692 1.09167 3.02473 0.93101 -1.14358 1.02615 -1.09267 3.11197 -3.03028 1.13408 -0.94447 -1.43092 0.70254 2.75975 2.64716 -1.50257 0.55465 -0.92250 -3.01671 1.17819 2.40602 0.31180 -1.77648 0.93519 -1.15649 3.06404 -2.38686 1.80465 -0.25801 3.12090 -0.02733 0.17897 -2.96926 3.11547 -0.01964 0.00174 -3.14150 0.95672 3.07322 -1.15781 3.05759 -1.10909 0.94306 -1.18320 0.93330 2.98546 -0.96780 1.13084 -3.05797 1.17701 -3.00753 -0.91316 -3.04599 -0.94735 1.14703 2.70020 -1.47988 0.62432 0.53579 2.63889 -1.54009 -1.48618 0.61692 2.72112 0.10465 -3.04662 -2.01194 1.11998 2.17129 -0.97997 -3.11148 0.04588 0.02318 -3.10265 3.13044 -0.01996 -0.00151 3.13127 -3.13085 -0.00629 0.00126 3.12582 -0.00875 -3.14078 3.11745 -0.01458 0.00155 3.13970 -3.13102 0.00712 -0.00105 -3.13898 -3.12533 0.01993 -0.00806 -3.13890 3.12388 -0.00696 -0.00132 3.13723 -3.13945 -0.00090 0.00107 -3.13748 3.13899 0.00044 0.01216 -3.14008 -3.12769 0.00325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.004173 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.027328e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 10 16 5 6 9 7 8 11 11 20 7 23 24 8 25 26 27 28 29 30 10 31 32 12 33 13 14 15 17 34 18 35 19 36 37 38 39 22 40 21 41 21 42 22 43 44 45 1.4729 1.4602 1.481 1.4867 1.4825 1.4701 1.4779 1.3961 1.3775 1.3593 1.5442 1.1062 1.1205 1.5377 1.1186 1.1052 1.101 1.1118 1.1114 1.1004 1.5626 1.1177 1.1039 1.527 1.114 1.4351 1.4161 1.4196 1.4056 1.0927 1.4142 1.0931 1.4126 1.0959 1.1108 1.1015 1.111 1.4175 1.0959 1.4137 1.0963 1.4149 1.0963 1.4111 1.097 1.0961 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 7 7 8 11 2 2 2 7 7 23 2 2 2 8 8 25 3 3 3 5 5 27 3 3 3 6 6 29 2 2 2 10 10 31 1 1 1 9 9 12 3 3 4 10 10 14 11 11 17 12 12 18 12 12 19 1 1 1 37 37 38 13 13 22 14 14 21 15 15 21 4 4 22 18 18 19 17 17 20 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 6 9 9 8 11 11 20 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 10 31 32 31 32 32 9 12 33 12 33 33 4 13 13 14 15 15 17 34 34 18 35 35 19 36 36 37 38 39 38 39 39 22 40 40 21 41 41 21 42 42 22 43 43 19 44 44 20 45 45 113.3305 110.3103 112.6746 113.5651 113.8955 124.1675 121.0501 118.8842 110.9754 109.4079 111.1956 108.7144 108.7374 107.7206 110.2879 111.5965 108.4566 109.0717 109.1748 108.1985 110.3949 110.5681 110.2349 108.4307 108.9075 108.2442 110.7239 109.4143 107.6513 108.745 111.3913 108.8789 112.2666 111.7118 108.7793 108.5657 108.341 106.9876 109.6008 108.2758 109.0021 112.4684 108.5069 108.9329 116.1264 123.0604 120.812 121.1727 119.5817 119.2433 118.9127 121.7131 119.3681 120.2666 118.7039 121.0275 120.352 119.0125 120.628 111.2081 106.0463 112.4023 109.3385 108.8149 108.9495 120.2518 119.3911 120.3547 120.4009 119.6408 119.958 120.2784 119.7227 119.9986 123.9905 115.2529 120.7566 119.4587 120.2852 120.2559 117.1346 121.9185 120.944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 16 16 16 10 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 20 20 11 11 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 31 31 31 32 32 32 1 1 9 9 33 33 3 3 4 4 10 10 15 15 10 10 14 14 11 11 34 34 12 12 35 35 12 12 36 36 13 13 40 40 14 14 41 41 15 15 42 42 4 4 43 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 22 22 22 9 12 33 37 38 39 7 23 24 7 23 24 8 25 26 8 25 26 10 31 32 10 31 32 5 27 28 5 27 28 6 29 30 6 29 30 4 13 4 13 3 13 22 43 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 1 12 33 1 12 33 1 12 33 14 15 14 15 14 15 17 34 17 34 18 35 18 35 19 36 19 36 22 40 22 40 21 41 21 41 21 42 21 42 20 45 20 45 19 44 19 44 18 44 18 44 17 45 17 -82.9589 154.0277 35.6607 -61.5163 179.7191 60.7691 -58.6202 -178.5798 62.555 173.3091 53.3495 -65.5157 58.7916 -62.6079 178.2995 -173.6275 64.9731 -54.1196 -81.9935 40.2389 158.1144 151.6627 -86.1048 31.7706 -52.8487 -172.834 67.5161 137.8701 17.8848 -101.7651 53.5796 -66.2647 175.5597 -136.7683 103.3874 -14.7882 178.8146 -1.5786 10.2631 -170.1301 178.4946 -1.1217 0.1021 -180.0 54.8085 176.0725 -66.3492 175.1804 -63.5556 54.0227 -67.8021 53.4619 171.0403 -55.4488 64.7958 -175.2103 67.4399 -172.3155 -52.3217 -174.5204 -54.2758 65.718 154.7622 -84.7406 35.8364 30.7607 151.2579 -88.1651 -85.0909 35.4063 155.9832 6.016 -174.5387 -115.2416 64.2037 124.427 -56.1277 -178.2669 2.6359 1.3221 -177.7751 179.3614 -1.1432 -0.0858 179.4096 -179.3848 -0.3704 0.0713 179.0857 -0.4995 -179.9494 178.6193 -0.8306 0.0889 179.8916 -179.3946 0.4081 -0.0595 -179.8496 -179.0578 1.1521 -0.4582 -179.8437 178.9863 -0.3992 -0.0757 179.7492 -179.8778 -0.0529 0.0611 -179.7639 179.8506 0.0256 0.6907 -179.9174 -179.2018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 AuxInfo=1/0/N:16,21,18,19,17,22,14,15,13,20,5,6,7,8,9,12,10,11,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.2/rA:45ONNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s9;s3s4;s10;s11;s12;s12;s1;s13;s14;s15;s4;s18s19;s17s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.619060 0.000000 6.402358 2.884947 0.000000 8.656310 5.051102 2.380635 0.000000 4.166516 1.499023 2.474789 4.854374 0.000000 4.841388 1.499088 2.480288 4.204571 2.451890 0.000000 5.539182 2.477554 1.494275 3.689586 1.542172 2.906171 0.000000 6.077695 2.486150 1.495829 2.759574 2.909100 1.541095 2.478921 0.000000 2.400157 1.495543 4.298933 6.459495 2.472550 2.477977 3.820337 3.829910 0.000000 1.453023 2.458093 5.285541 7.436308 3.324463 3.679497 4.531632 4.813366 1.550083 0.000000 7.781413 4.284410 1.410111 1.381018 3.762802 3.772443 2.488078 2.493844 5.708951 6.656795 0.000000 2.380079 3.330176 6.076717 7.974047 4.529374 4.170285 5.548737 5.272368 2.538728 1.512737 7.410808 0.000000 8.442107 5.186083 2.470132 2.444487 4.299318 4.938573 2.942612 3.815734 6.559981 7.443184 1.422707 8.366345 0.000000 2.670464 4.608254 7.412524 9.305285 5.767378 5.371357 6.890815 6.573748 3.555419 2.540743 8.764775 1.400029 9.723847 0.000000 3.694081 3.396006 5.741616 7.336624 4.736515 3.918510 5.420492 4.734368 3.164376 2.508877 6.962851 1.403709 8.035790 2.427584 0.000000 1.437479 4.209280 6.691023 9.030107 4.277079 5.602031 5.579066 6.668423 3.288659 2.430466 7.992780 3.585749 8.426084 3.934668 4.779583 0.000000 9.830072 6.528283 3.719038 2.809929 5.686798 6.152036 4.319748 4.912383 7.915520 8.811809 2.420414 9.686613 1.390136 11.052277 9.274870 9.807545 0.000000 4.066404 5.638548 8.304846 9.990540 6.919741 6.185313 7.919799 7.295788 4.730207 3.819982 9.604618 2.422437 10.660162 1.398191 2.798529 5.294457 11.942278 0.000000 4.798144 4.700686 6.857173 8.191681 6.087583 4.977584 6.681493 5.697407 4.442706 3.797412 7.996957 2.423399 9.148879 2.798428 1.396281 5.946499 10.321958 2.421838 0.000000 9.972234 6.381174 3.615006 1.354853 6.069656 5.545937 4.810981 4.113527 7.792358 8.766331 2.347306 9.316375 2.761176 10.653134 8.648306 10.284860 2.403990 11.320801 9.462089 0.000000 4.948618 5.678683 8.065129 9.492953 7.057549 6.020607 7.831839 6.919948 5.093161 4.311322 9.266001 2.798872 10.404938 2.423382 2.423364 6.162789 11.613314 1.397926 1.399700 10.781266 0.000000 10.546839 7.061023 4.183581 2.427153 6.467909 6.426454 5.113835 5.050829 8.479139 9.424520 2.778625 10.133493 2.418847 11.495225 9.567355 10.682506 1.400190 12.263917 10.481634 1.402062 11.803582 0.000000 3.681923 2.129719 3.435071 5.785754 1.110843 3.410288 2.176268 3.908994 2.669889 3.060746 4.618836 4.432745 4.952305 5.600370 4.837596 3.474724 6.333239 6.839228 6.229825 6.955388 7.108026 7.238563 0.000000 4.526628 2.187454 2.763475 5.054471 1.112490 2.753583 2.184908 3.337666 2.799651 3.930448 3.954240 5.184881 4.380194 6.306093 5.524447 4.613502 5.721365 7.499357 6.854881 6.203811 7.738248 6.534326 1.791682 0.000000 5.176304 2.186449 2.788060 4.415622 2.762462 1.111958 3.358805 2.183814 2.793998 4.241311 3.984417 4.843006 5.063085 5.909400 4.788798 5.917887 6.230229 6.771242 5.819725 5.681697 6.734352 6.511681 3.771892 2.597932 0.000000 4.908292 2.127727 3.437269 4.820131 3.409689 1.112642 3.896829 2.172111 2.683197 3.695643 4.626880 3.770731 5.889146 4.870918 3.330843 5.892655 7.040267 5.486652 4.181964 6.146765 5.197004 7.168902 4.238427 3.770641 1.792640 0.000000 6.160975 3.442543 2.145017 4.015466 2.180698 3.905877 1.112665 3.440617 4.640607 5.324015 2.656046 6.471228 2.529135 7.779438 6.445924 5.973235 3.871632 8.875601 7.734699 4.919628 8.858181 4.912358 2.520357 2.485339 4.171679 4.946787 0.000000 5.586548 2.748488 2.159476 3.983004 2.188261 3.336754 1.114073 2.778865 4.102497 4.469033 2.940718 5.342034 3.404933 6.720613 5.060380 5.606752 4.681620 7.669195 6.267788 5.073274 7.477311 5.407685 2.487089 3.106008 4.055428 4.132160 1.796555 0.000000 6.184564 2.789156 2.161451 3.060622 3.375183 2.193804 2.797268 1.112330 4.144085 4.805630 2.931943 5.071475 4.211811 6.408857 4.302648 6.782369 5.246119 7.014430 5.165406 4.349416 6.483804 5.320748 4.191175 4.067160 3.106222 2.472663 3.809615 2.636074 0.000000 6.980112 3.451082 2.141296 2.404582 3.899054 2.182234 3.437912 1.115813 4.650167 5.735551 2.661813 6.064275 4.066187 7.294659 5.443724 7.658538 4.938216 7.905664 6.241758 3.669997 7.443772 4.796621 4.949501 4.130198 2.469320 2.533658 4.270876 3.799777 1.791359 0.000000 2.386704 2.197338 4.653787 6.906407 2.565071 3.123866 4.082835 4.459822 1.111098 2.180805 6.035123 3.379721 6.723894 4.166590 4.210535 3.004829 8.084811 5.437581 5.469464 8.193762 5.988426 8.760439 2.618920 2.505860 3.095204 3.523323 4.694212 4.557917 4.946947 5.244570 0.000000 2.922175 2.164757 4.763104 6.708301 3.354956 2.510483 4.590767 4.013112 1.110928 2.188708 6.148284 2.564366 7.142629 3.361034 3.088722 4.076246 8.447827 4.354757 4.146993 8.048378 4.682900 8.867809 3.732073 3.534732 2.678286 2.325097 5.477643 4.904309 4.364864 4.625005 1.763920 0.000000 2.114618 2.506050 5.021881 7.173297 3.074979 3.898008 4.055651 4.731972 2.215257 1.113401 6.312599 2.165085 6.986180 3.294508 2.779186 2.480848 8.344400 4.473387 4.108194 8.460716 4.799856 9.025115 2.598367 3.897342 4.604126 4.078127 4.785456 3.791681 4.581011 5.760821 2.799032 3.072618 0.000000 8.000485 5.039072 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1.095899 12.679979 10.982531 3.418113 12.316673 2.186416 6.896756 6.199810 6.933893 7.976540 4.423429 5.549371 6.401971 5.911294 8.643588 9.280233 8.981690 2.479416 12.254603 8.891166 10.102527 11.230857 9.481783 0.000000 4.754065 6.605968 9.245494 11.125710 7.736867 7.335099 8.726743 8.352127 5.704936 4.738602 10.620349 3.444405 11.610173 2.176078 3.918696 6.099786 12.956305 1.096303 3.438005 12.480118 2.179081 13.385465 7.486580 8.396024 8.010584 6.729227 9.613302 8.370399 7.933862 9.074935 6.426859 5.301947 5.414470 11.433427 2.519876 5.014476 6.377583 6.312084 6.897959 13.751370 0.000000 5.872039 5.014907 6.607017 8.211900 6.104923 5.430587 6.345347 5.673010 5.187375 4.721632 7.805767 3.447787 8.801603 3.921509 2.175528 7.063713 10.031558 3.438084 1.096293 9.476093 2.180552 10.363989 6.140164 7.085541 6.483932 4.900291 7.334641 5.656451 4.812866 6.345968 6.296209 4.989123 4.895837 8.755603 5.014458 2.514564 7.051252 7.865623 7.466712 10.845906 4.346523 0.000000 10.638848 6.960723 4.432932 2.079327 6.779325 5.847138 5.804097 4.673356 8.222237 9.489222 3.323558 9.999383 3.865641 11.267790 9.385363 10.851245 3.422754 11.910838 10.150778 1.097020 11.403356 2.185809 7.781554 6.670217 5.667727 6.347075 5.965680 6.316664 5.216376 3.854646 8.404350 8.341841 9.393045 4.957994 11.844912 8.446033 11.052726 11.804621 10.091184 4.349377 12.925631 9.898839 0.000000 6.104530 6.600413 8.730456 10.400752 7.797140 7.108769 8.387086 7.725625 6.220758 5.466309 10.012513 3.939426 11.047247 3.447679 3.445830 7.459619 12.322172 2.182424 2.183153 11.704754 1.096100 12.651579 7.697124 8.656624 8.011210 6.418087 9.361253 7.814004 7.028546 8.368547 7.209104 5.814012 5.921260 10.964414 4.358477 4.356177 7.571381 7.972262 8.106238 13.148396 2.513949 2.515290 12.082328 0.000000 11.660123 8.115246 5.299589 3.425411 7.482720 7.340606 6.298872 6.137762 9.435211 10.564778 3.906450 11.273607 3.449510 12.632256 10.717484 11.592035 2.200770 13.401110 11.615946 2.184693 12.939197 1.093293 8.302971 7.298576 7.144287 8.090542 6.014784 6.817001 6.662981 5.656940 9.490353 9.811406 10.236457 4.350681 13.156527 9.689552 11.620329 12.552363 10.771932 2.549436 14.457767 11.382777 2.534242 13.686660 0.000000 0.6326335 0.1108341 0.1000926 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= 251 252 252 252 252 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13341 LenP2D= 41607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.00D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 252 252 252 252 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -937.575041062938 -937.674934922473 -0.099893859535 -937.848341684373 -0.173406761900 -937.853728689616 -0.005387005243 -937.878749544153 -0.025020854538 -937.879946383383 -0.001196839230 -937.879992441224 -0.000046057840 -937.880004495100 -0.000012053876 -937.879893175836 0.000111319264 -937.879892646788 0.000000529048 -937.879893843404 -0.000001196616 -937.879894015253 -0.000000171849 -937.879894053814 -0.000000038561 -937.879894054556 -0.000000000743 -937.879894054730 -0.000000000174 -937.879894054767 -0.000000000036 -937.879894055 16 9.336272681659e+02 -5.612932514829e+03 2.026161573546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.29753656e-01 8.96870037e-01 6.90049857e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 7 7 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 -0.013237830 0.000082372 -0.003791787 0.006840306 0.009517882 -0.019007916 -0.003597830 -0.011421974 0.011322612 -0.009648887 0.004773799 0.000374102 -0.003676046 -0.009743468 0.008822237 -0.000673910 -0.008372034 0.008152027 0.002584552 0.008162013 -0.004766627 0.005148434 0.002296457 -0.012602218 0.005902922 -0.008250532 0.006486643 -0.009142388 0.007808943 -0.008275887 -0.001996918 -0.002791482 -0.011807601 0.008513621 0.002597617 0.006556186 -0.007081560 0.000543703 0.000570114 -0.006870452 0.009798099 -0.001442055 0.007144364 -0.001667838 0.001299452 -0.010221836 0.002185744 -0.008912039 0.005380904 0.006693493 0.007269498 -0.007627227 -0.000339223 -0.002775110 0.004483674 -0.008905167 -0.000196452 -0.000141214 -0.004903420 -0.002017079 -0.005258866 -0.009375760 -0.002386084 0.007927494 -0.006146483 -0.003540727 0.000776505 -0.001401722 -0.001063062 0.000625828 -0.000009048 -0.003454247 0.001357299 0.003313294 -0.000186301 0.002034021 0.002890031 0.002557403 -0.005784071 -0.004194177 -0.003941736 -0.000400874 -0.000147060 -0.002149155 -0.000325932 0.001978612 0.000859542 -0.001832451 0.004524997 0.008682188 0.003281946 0.001143149 0.003202896 0.003052970 -0.001505721 0.004760737 0.003418360 0.000381065 -0.003890034 0.000902764 0.004152740 0.002375429 0.001022628 0.000713591 0.000901903 0.003344099 0.000635239 0.001756481 0.000534947 -0.000622364 0.010639865 0.000392080 0.006898671 0.005993648 0.009600000 0.007602075 0.003905462 0.001630934 0.002552259 0.001938499 -0.005207193 0.000034903 -0.001475238 0.002472332 -0.004948530 0.000360009 0.000422315 0.000219100 0.000382276 -0.002844235 -0.004983192 -0.001141582 0.006774421 -0.001770653 -0.000346268 0.019007916 0.005563871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.893886712761 -937.893901438232 -0.000014725471 -937.893901410935 0.000000027297 -937.893901502781 -0.000000091845 -937.893901518603 -0.000000015822 -937.893901520401 -0.000000001798 -937.893901520489 -0.000000000088 -937.893901520489 -0.000000000001 -937.893901520 8 9.331239185296e+02 -5.603781125139e+03 2.021756490823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.765444 -14.020977 -13.999655 -13.983512 -9.972314 -9.955049 -9.941412 -9.940126 -9.932027 -9.928659 -9.924146 -9.923086 -9.920294 -9.915982 -9.906228 -9.905530 -9.897755 -9.896997 -9.896322 -9.895959 -9.892428 -9.890664 -0.935845 -0.891419 -0.854403 -0.824571 -0.767049 -0.722574 -0.710204 -0.702528 -0.689816 -0.662779 -0.653944 -0.632142 -0.604893 -0.600518 -0.564432 -0.556935 -0.546853 -0.533723 -0.510499 -0.507985 -0.484181 -0.458370 -0.449668 -0.439243 -0.434316 -0.427686 -0.423107 -0.414198 -0.408190 -0.399299 -0.397613 -0.393957 -0.385694 -0.381968 -0.378424 -0.363483 -0.358433 -0.358175 -0.352206 -0.345513 -0.341352 -0.328997 -0.324014 -0.319253 -0.312462 -0.308305 -0.304482 -0.292020 -0.287102 -0.264922 -0.261234 -0.246068 -0.217760 -0.212325 -0.207421 -0.198115 -0.176829 -0.168758 -0.049484 -0.029180 -0.026038 -0.024322 0.044564 0.068643 0.071235 0.083464 0.089088 0.092056 0.093768 0.100253 0.103375 0.108536 0.112676 0.117970 0.124900 0.130080 0.134030 0.137336 0.139472 0.144574 0.147288 0.147977 0.151486 0.153854 0.158483 0.165888 0.169487 0.176760 0.180733 0.186077 0.188024 0.193132 0.198097 0.201764 0.210855 0.219609 0.221263 0.225925 0.229625 0.231456 0.237738 0.246066 0.254166 0.260817 0.263616 0.275271 0.276439 0.281127 0.287141 0.295092 0.296874 0.299531 0.305782 0.313391 0.317092 0.323543 0.327165 0.339149 0.340297 0.343033 0.349037 0.351813 0.360673 0.361259 0.366990 0.369663 0.375065 0.382608 0.385142 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13238 0.85938 0.94161 0.92639 1.16965 0.97771 1.26393 0.40826 0.19281 0.43462 1.15939 0.83090 0.82860 0.75743 0.91787 1.12082 0.97394 0.08953 0.28851 0.12865 1.15911 0.83116 0.81169 0.70697 0.94206 1.13518 1.01537 0.06858 0.32254 0.15598 1.15967 0.83043 0.87831 0.73842 0.99373 0.92692 1.02856 0.04281 0.29420 0.21482 1.17433 0.81416 0.73172 0.62633 0.87977 0.87151 0.88213 0.08499 0.15206 0.12380 1.17433 0.81418 0.73308 0.62366 0.87112 0.91805 0.84297 0.09233 0.17372 0.11683 1.17428 0.81418 0.73042 0.64415 0.87277 0.92306 0.85011 0.07586 0.17181 0.12377 1.17427 0.81418 0.73035 0.64581 0.89932 0.87330 0.87698 0.09408 0.13544 0.15522 1.17436 0.81410 0.73527 0.63139 0.80860 0.91452 0.90315 0.04345 0.22449 0.13968 1.17446 0.81388 0.74138 0.61117 0.81935 0.79617 0.92662 0.06531 0.00492 0.14149 1.17441 0.81423 0.77523 0.25663 0.84905 0.81576 0.88426 -0.05852 0.16561 0.07492 1.17440 0.81391 0.75568 0.42475 0.90669 0.89726 0.77885 -0.15591 -0.15333 0.18762 1.17430 0.81420 0.74699 0.49968 0.91558 0.83068 0.89360 0.02968 0.25102 0.16650 1.17439 0.81403 0.75150 0.56323 0.90169 0.94778 0.76255 0.11988 0.15018 0.23136 1.17438 0.81403 0.75136 0.55250 0.93301 0.90912 0.77391 0.21863 0.01461 0.25073 1.17437 0.81431 0.74792 0.66721 0.95070 0.78533 0.89330 0.20524 0.10965 0.16720 1.17445 0.81414 0.75992 0.51160 0.92383 0.77162 0.89641 0.02012 0.20740 0.10100 1.17442 0.81414 0.75465 0.51971 0.92140 0.91290 0.76818 0.16071 -0.05351 0.24582 1.17442 0.81414 0.75447 0.52064 0.90488 0.93099 0.76807 0.01198 0.11833 0.23464 1.17444 0.81420 0.76931 0.48882 0.86910 0.79089 0.91697 0.13727 0.21327 0.17249 1.17442 0.81417 0.75470 0.53235 0.90275 0.93003 0.76992 0.03151 0.10501 0.23176 1.17435 0.81424 0.74967 0.51118 0.93339 0.81621 0.87902 0.14667 0.19884 -0.00444 0.51666 0.28002 0.50929 0.30190 0.51038 0.29168 0.51463 0.26773 0.51687 0.28252 0.51089 0.27158 0.51177 0.27891 0.50416 0.22216 0.51194 0.28532 0.51408 0.25135 0.51458 0.29404 0.51694 0.26838 0.51208 0.20723 0.51232 0.22572 0.51229 0.28246 0.51365 0.24750 0.51361 0.28779 0.51601 0.25498 0.51651 0.26157 0.51668 0.26127 0.51746 0.25044 0.51636 0.25919 0.51389 0.25831 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 O N N N 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 -0.306739 -0.095626 -0.148634 -0.107865 -0.340791 -0.360290 -0.380419 -0.398951 -0.389019 -0.094749 0.248435 0.370069 -0.322214 -0.416594 -0.392282 -0.515228 -0.180493 -0.218420 -0.232552 -0.346756 -0.246634 -0.219131 0.203324 0.188817 0.197942 0.217642 0.200601 0.217528 0.209317 0.273679 0.202741 0.234566 0.191382 0.214681 0.280687 0.261957 0.205254 0.238849 0.198601 0.229000 0.221916 0.222050 0.232099 0.224447 0.227802 0.00000 3.44134422e-01 8.33518382e-01 7.76896522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8747 2.1186 1.9747 3.0254 -135.7786 -123.3383 -128.9221 0.9526 5.0253 6.3139 -6.4323 6.0081 0.4242 0.9526 5.0253 6.3139 87.8403 -31.8669 16.8693 -37.3975 -5.2325 11.2222 24.0074 0.7258 13.5716 0.6007 -10868.1326 -1695.0192 -667.6540 -198.0942 46.0080 -372.8453 -142.4761 -115.5235 -149.1161 -2223.4466 -2078.4704 -434.4986 104.8937 -51.1109 -131.5692 0 -937.8939015 7.054E-9 9.89E-6 -4.7822402,4.4668441,0.3153961,0.7082281,3.7361612,4.6942481 C01 [X(C18H23N3O1)] 0.3441344 0.8335184 0.7768965 @ -0.000001837 -0.000030716 0.000009260 -0.000021784 -0.000019738 0.000005196 0.000006949 0.000001022 -0.000007099 0.000007481 -0.000006115 -0.000006466 0.000016479 0.000010113 0.000011302 0.000005577 0.000006862 -0.000007476 -0.000015665 0.000008511 0.000013958 0.000002313 -0.000014341 0.000008198 0.000003577 -0.000003106 -0.000006525 0.000002811 0.000052481 -0.000003398 0.000009509 0.000029579 0.000017834 -0.000041252 -0.000014767 -0.000012431 -0.000006087 -0.000001873 -0.000000710 0.000011606 -0.000002878 0.000001146 0.000009728 0.000014432 -0.000010282 0.000001997 -0.000003830 -0.000006669 0.000006744 -0.000000974 0.000001419 0.000004017 -0.000004263 -0.000004811 0.000000992 -0.000007157 -0.000000938 -0.000015698 -0.000012271 0.000010223 0.000005790 0.000001687 0.000000815 -0.000001480 0.000012332 0.000015739 -0.000003692 0.000000920 -0.000002929 -0.000003700 -0.000005205 -0.000000953 0.000001113 -0.000001880 0.000003238 0.000001321 -0.000002614 0.000000208 -0.000003089 -0.000000065 -0.000000452 -0.000002262 0.000002361 -0.000002151 0.000001494 0.000003812 0.000003587 0.000002320 0.000004992 -0.000001089 -0.000008774 0.000002068 -0.000010265 0.000017658 -0.000004101 -0.000003552 0.000004709 -0.000013368 -0.000005614 -0.000001887 0.000000253 0.000003792 0.000000814 -0.000001820 -0.000005272 0.000003702 -0.000003197 0.000006343 -0.000005560 -0.000002527 -0.000005714 -0.000002992 -0.000003479 -0.000009831 -0.000000102 -0.000002793 -0.000006270 -0.000003703 0.000005987 0.000005817 0.000002627 -0.000006339 -0.000005104 0.000003024 0.000000452 -0.000001524 0.000004998 0.000005979 0.000006278 0.000001339 -0.000001296 -0.000003798 -0.000001127 0.000006872 0.000006969 274.21209999999985 AuxInfo=1/0/N:16,21,18,19,17,22,14,15,13,20,5,6,7,8,9,12,10,11,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.2/rA:45ONNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s9;s3s4;s10;s11;s12;s12;s1;s13;s14;s15;s4;s18s19;s17s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000203034 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:16,21,18,19,17,22,14,15,13,20,5,6,7,8,9,12,10,11,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.2/rA:45ONNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s9;s3s4;s10;s11;s12;s12;s1;s13;s14;s15;s4;s18s19;s17s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8420.inp" -scrdir="/scratch/" chk=000203034-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 000203034 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 16 14 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 (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| 0.000398 0.000082 0.081555 0.025841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.152745e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1711.0068226141 266 620 266 80 80 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 45 45 45 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 0 274.21209999999985 AuxInfo=1/0/N:16,21,18,19,17,22,14,15,13,20,5,6,7,8,9,12,10,11,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.2/rA:45ONNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s9;s3s4;s10;s11;s12;s12;s1;s13;s14;s15;s4;s18s19;s17s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755972 0.000000 6.521487 2.881930 0.000000 8.670227 4.972164 2.353747 0.000000 4.250257 1.480957 2.475493 4.734017 0.000000 4.957588 1.486748 2.481310 4.016854 2.435604 0.000000 5.675485 2.493022 1.470097 3.743815 1.544225 2.903602 0.000000 6.218747 2.482003 1.477859 2.774126 2.890385 1.537698 2.470904 0.000000 2.480977 1.482461 4.305664 6.301220 2.466498 2.484034 3.828207 3.827248 0.000000 1.472905 2.528797 5.312679 7.493083 3.225883 3.813185 4.508963 4.938782 1.562574 0.000000 7.852413 4.252132 1.396096 1.377457 3.702199 3.677584 2.532899 2.502305 5.637085 6.686795 0.000000 2.431443 3.294112 5.982976 8.057637 4.307799 4.325808 5.331141 5.330395 2.568516 1.527031 7.377952 0.000000 8.550998 5.200319 2.488844 2.445774 4.300921 4.902948 3.004793 3.834151 6.548249 7.457508 1.435053 8.269374 0.000000 2.731740 4.602964 7.354915 9.371247 5.637107 5.524837 6.732275 6.622154 3.634367 2.564300 8.748397 1.416064 9.666702 0.000000 3.761987 3.283874 5.528071 7.490821 4.367053 4.103805 5.013001 4.765053 3.168333 2.547038 6.881352 1.419603 7.822502 2.446344 0.000000 1.460154 4.247517 6.692700 8.871376 4.245294 5.522649 5.685011 6.697085 3.180120 2.450506 7.922546 3.714407 8.409596 4.126474 4.917159 0.000000 9.913060 6.531655 3.746184 2.820747 5.669060 6.081836 4.408121 4.943698 7.867539 8.838135 2.446571 9.641746 1.405641 11.034429 9.161413 9.741427 0.000000 4.143859 5.600378 8.186984 10.087236 6.736020 6.353887 7.668209 7.314228 4.813648 3.861675 9.560085 2.454355 10.541454 1.414186 2.822405 5.523375 11.886983 0.000000 4.883589 4.579588 6.596874 8.371556 5.716547 5.167868 6.215245 5.690239 4.472468 3.850074 7.889674 2.457101 8.882705 2.825229 1.412601 6.135214 10.174134 2.442937 0.000000 9.966705 6.302284 3.603741 1.359338 5.950879 5.350344 4.885229 4.130698 7.616206 8.817999 2.356715 9.412453 2.769563 10.729798 8.832507 10.091967 2.413489 11.441383 9.686799 0.000000 5.042539 5.598035 7.864041 9.643752 6.776502 6.208714 7.453591 6.917438 5.161631 4.370217 9.185282 2.843330 10.197146 2.453973 2.452099 6.394570 11.503120 1.413724 1.414882 10.972206 0.000000 10.586622 7.031924 4.207924 2.446126 6.406085 6.294662 5.218299 5.089166 8.365287 9.477277 2.813798 10.185110 2.448025 11.547346 9.641829 10.543754 1.417513 12.327245 10.565500 1.411057 11.884863 0.000000 3.778176 2.122679 3.418912 5.724640 1.106234 3.395995 2.169007 3.885381 2.666907 2.879526 4.591161 4.070307 4.974687 5.354858 4.284551 3.580841 6.355698 6.514279 5.667923 6.903490 6.652390 7.236900 0.000000 4.531802 2.156081 2.785539 4.736327 1.120501 2.731855 2.179866 3.320136 2.795998 3.789094 3.773554 5.035489 4.293269 6.266111 5.277857 4.316083 5.557972 7.449546 6.640311 5.856628 7.616904 6.263251 1.798289 0.000000 5.236044 2.164712 2.791646 3.979902 2.738942 1.118612 3.332678 2.177128 2.817489 4.327553 3.747964 5.054249 4.923908 6.162879 5.052729 5.636719 5.997789 7.090328 6.151039 5.212029 7.091874 6.142478 3.751974 2.557483 0.000000 5.041445 2.114772 3.427385 4.687033 3.385925 1.105190 3.893689 2.168487 2.679028 3.914270 4.562187 4.082105 5.866698 5.127721 3.784144 5.858370 6.993689 5.789874 4.644060 6.000887 5.588626 7.074973 4.219126 3.739246 1.801373 0.000000 6.244110 3.428361 2.123855 4.019306 2.161476 3.873201 1.101029 3.417898 4.619590 5.222997 2.665576 6.185472 2.583101 7.568573 5.963173 6.006859 3.945301 8.569517 7.192552 4.948404 8.412770 4.984619 2.502855 2.443353 4.101429 4.915591 0.000000 5.773578 2.789099 2.127921 4.288604 2.175672 3.362636 1.111845 2.802592 4.115036 4.488590 3.142753 5.068653 3.562818 6.481787 4.538030 5.906372 4.930117 7.289745 5.634326 5.421527 6.935298 5.751666 2.452428 3.092754 4.058162 4.165855 1.793032 0.000000 6.331601 2.759041 2.123993 3.406296 3.325355 2.167549 2.781800 1.111446 4.097022 4.934464 3.114715 5.050552 4.335606 6.342460 4.223100 6.940417 5.452365 6.871963 4.986390 4.702719 6.294588 5.630637 4.132480 4.027060 3.088716 2.452020 3.797336 2.655212 0.000000 7.117526 3.444826 2.093105 2.239824 3.866899 2.193087 3.392646 1.100373 4.662703 5.888837 2.552228 6.224976 3.986174 7.447120 5.636843 7.620780 4.847338 8.068570 6.438046 3.517787 7.628242 4.683594 4.911691 4.098828 2.480774 2.561092 4.203286 3.788041 1.799331 0.000000 2.518257 2.161665 4.621574 6.532608 2.620020 2.990787 4.122737 4.362172 1.117675 2.191561 5.841876 3.463480 6.644518 4.349842 4.241621 2.791579 7.917553 5.631315 5.547778 7.778015 6.142002 8.447959 2.782065 2.502917 2.912815 3.358805 4.719088 4.631360 4.846769 5.118319 0.000000 2.924677 2.114198 4.792858 6.543700 3.378152 2.538379 4.596029 3.997468 1.103866 2.178461 6.091759 2.626123 7.159176 3.447310 3.173555 3.899941 8.423685 4.469831 4.262590 7.864816 4.815474 8.760895 3.729438 3.644303 2.845258 2.282116 5.478867 4.859071 4.234931 4.661757 1.785676 0.000000 2.116379 2.605445 5.035399 7.337510 2.850594 4.063827 3.987520 4.927831 2.188106 1.114033 6.374978 2.162595 6.974842 3.300627 2.808717 2.537563 8.376101 4.500030 4.152852 8.627222 4.847078 9.148701 2.197835 3.563738 4.640382 4.385770 4.580351 3.848549 4.865236 5.969701 2.707231 3.059359 0.000000 8.192544 5.129162 2.781903 3.439902 4.013029 5.147664 2.720349 4.240616 6.420547 7.152638 2.214070 8.039513 1.092743 9.440773 7.662527 7.926003 2.162519 10.368338 8.781709 3.862069 10.081076 3.433715 4.470388 4.062922 5.236116 6.168210 1.970783 3.205629 4.652680 4.636280 6.485995 7.168405 6.537133 0.000000 2.308055 5.043443 7.892137 9.938483 5.961375 6.015235 7.210749 7.242063 3.843780 2.753626 9.280589 2.164944 10.153039 1.093105 3.430690 3.634524 11.523935 2.188246 3.918214 11.288430 3.449763 12.072645 5.606925 6.441563 6.497053 5.687376 7.966865 7.076325 7.094954 8.065043 4.302480 3.699465 3.549318 9.887776 0.000000 4.146958 2.646158 4.539731 6.523849 3.615624 3.446940 4.036738 3.866612 3.021714 2.730107 5.869332 2.173801 6.783480 3.434849 1.095919 5.092188 8.114931 3.918200 2.184919 7.850564 3.448484 8.615381 3.639751 4.615131 4.478741 3.322387 5.009189 3.498043 3.265315 4.796790 4.101824 3.224679 2.711881 6.633630 4.327328 0.000000 2.130627 4.509115 6.750723 9.022362 4.291531 5.912117 5.569197 6.903561 3.714946 2.746884 7.959321 3.920616 8.310486 4.432275 4.974644 1.110846 9.657679 5.758949 6.184836 10.223359 6.522703 10.571132 3.403685 4.514249 6.146475 6.332755 5.790242 5.653925 7.048064 7.902321 3.500839 4.569173 2.383647 7.708560 4.071426 5.072003 0.000000 2.057771 5.260689 7.729853 9.859277 5.294254 6.460124 6.753963 7.705881 4.076115 3.365392 8.939025 4.450459 9.416246 4.556118 5.758893 1.101474 10.724185 5.909768 6.877964 11.065582 6.947948 11.517829 4.655535 5.259599 6.488735 6.729618 7.039838 7.004573 7.978207 8.590553 3.584324 4.636699 3.577449 8.930898 3.828113 6.056014 1.804879 0.000000 2.145428 3.865945 6.078047 8.160287 3.666373 5.027044 5.143492 6.193624 2.929693 2.759164 7.224565 4.218320 7.678509 4.837228 5.292271 1.110999 8.962902 6.249163 6.606466 9.329443 7.018820 9.747257 3.141769 3.493142 4.966383 5.503088 5.385669 5.557685 6.596840 7.061385 2.224961 3.736492 2.816049 7.231009 4.438792 5.282157 1.806752 1.800652 0.000000 10.556199 7.338686 4.645731 3.916574 6.336192 7.024398 5.075330 5.932175 8.645543 9.530558 3.441503 10.392885 2.165369 11.793525 9.943894 10.265968 1.095899 12.679980 10.982532 3.418114 12.316673 2.186417 6.896757 6.199810 6.933893 7.976540 4.423430 5.549372 6.401972 5.911294 8.643588 9.280233 8.981690 2.479416 12.254603 8.891166 10.102527 11.230857 9.481783 0.000000 4.754065 6.605968 9.245494 11.125710 7.736867 7.335099 8.726743 8.352128 5.704936 4.738602 10.620349 3.444405 11.610174 2.176077 3.918696 6.099785 12.956305 1.096302 3.438005 12.480118 2.179082 13.385465 7.486580 8.396024 8.010584 6.729227 9.613302 8.370399 7.933862 9.074935 6.426859 5.301947 5.414470 11.433427 2.519876 5.014476 6.377583 6.312084 6.897959 13.751371 0.000000 5.872039 5.014907 6.607016 8.211899 6.104922 5.430587 6.345347 5.673009 5.187375 4.721633 7.805767 3.447787 8.801604 3.921509 2.175528 7.063713 10.031558 3.438085 1.096293 9.476093 2.180552 10.363988 6.140164 7.085541 6.483932 4.900291 7.334641 5.656451 4.812866 6.345967 6.296208 4.989124 4.895837 8.755602 5.014458 2.514563 7.051252 7.865623 7.466713 10.845906 4.346523 0.000000 10.638848 6.960723 4.432933 2.079327 6.779325 5.847138 5.804097 4.673356 8.222237 9.489223 3.323558 9.999383 3.865641 11.267790 9.385363 10.851245 3.422754 11.910838 10.150778 1.097021 11.403356 2.185809 7.781554 6.670217 5.667726 6.347075 5.965680 6.316665 5.216376 3.854646 8.404351 8.341841 9.393045 4.957995 11.844911 8.446033 11.052726 11.804621 10.091184 4.349378 12.925631 9.898839 0.000000 6.104531 6.600414 8.730456 10.400752 7.797140 7.108769 8.387087 7.725625 6.220758 5.466309 10.012514 3.939427 11.047247 3.447679 3.445830 7.459619 12.322173 2.182423 2.183154 11.704754 1.096100 12.651579 7.697124 8.656625 8.011211 6.418087 9.361253 7.814004 7.028547 8.368548 7.209103 5.814013 5.921261 10.964414 4.358477 4.356177 7.571381 7.972262 8.106238 13.148396 2.513950 2.515290 12.082329 0.000000 11.660123 8.115246 5.299590 3.425412 7.482720 7.340606 6.298872 6.137762 9.435211 10.564779 3.906450 11.273607 3.449510 12.632256 10.717484 11.592035 2.200769 13.401111 11.615946 2.184693 12.939196 1.093294 8.302971 7.298576 7.144287 8.090542 6.014784 6.817001 6.662981 5.656940 9.490353 9.811406 10.236457 4.350681 13.156527 9.689552 11.620329 12.552363 10.771932 2.549436 14.457767 11.382777 2.534242 13.686660 0.000000 C18H23N3O 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 0 274.21209999999985 AuxInfo=1/0/N:16,21,18,19,17,22,14,15,13,20,5,6,7,8,9,12,10,11,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.2/rA:45ONNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s9;s3s4;s10;s11;s12;s12;s1;s13;s14;s15;s4;s18s19;s17s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6326334 0.1108341 0.1000926 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= 15931 NPrTT= 80731 LenC2= 13341 LenP2D= 41607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.00D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 252 252 252 252 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -937.601483311854 -937.694447028393 -0.092963716539 -937.859172607644 -0.164725579250 -937.865842158963 -0.006669551319 -937.892656792692 -0.026814633729 -937.893924796645 -0.001268003953 -937.893974974343 -0.000050177699 -937.893988447264 -0.000013472921 -937.893920507298 0.000067939966 -937.893920078331 0.000000428966 -937.893921167063 -0.000001088732 -937.893921452254 -0.000000285191 -937.893921493082 -0.000000040828 -937.893921494000 -0.000000000918 -937.893921494240 -0.000000000240 -937.893921494253 -0.000000000013 -937.893921494 16 9.331236917194e+02 -5.603781123413e+03 2.021756687586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063522. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 5.17D+02 1.19D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.40D+02 1.53D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.80D-01 5.55D-02. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.17D-04 7.72D-04. 77 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.54D-08 2.36D-05. 6 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.46D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 9.47D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 625 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.481 -5.217 202.043 7.911 -9.607 147.284 503.819 -6.988 365.711 22.225 -28.203 272.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4573.900S Tue Nov 7 01:50:26 2017 -18.76544 -14.02098 -13.99965 -13.98351 -9.97231 -9.95504 -9.94141 -9.94014 -9.93204 -9.92866 -9.92414 -9.92309 -9.92030 -9.91598 -9.90623 -9.90553 -9.89776 -9.89700 -9.89632 -9.89596 -9.89242 -9.89066 -0.93584 -0.89142 -0.85440 -0.82457 -0.76705 -0.72258 -0.71020 -0.70252 -0.68982 -0.66277 -0.65394 -0.63214 -0.60489 -0.60052 -0.56443 -0.55694 -0.54686 -0.53372 -0.51050 -0.50799 -0.48419 -0.45837 -0.44967 -0.43924 -0.43432 -0.42769 -0.42310 -0.41420 -0.40819 -0.39930 -0.39761 -0.39396 -0.38569 -0.38196 -0.37842 -0.36348 -0.35843 -0.35817 -0.35220 -0.34551 -0.34135 -0.32900 -0.32402 -0.31925 -0.31246 -0.30831 -0.30448 -0.29202 -0.28710 -0.26492 -0.26123 -0.24607 -0.21775 -0.21232 -0.20742 -0.19811 -0.17683 -0.16875 -0.04948 -0.02917 -0.02604 -0.02432 0.04457 0.06863 0.07123 0.08347 0.08910 0.09205 0.09377 0.10025 0.10338 0.10854 0.11267 0.11798 0.12490 0.13008 0.13403 0.13734 0.13947 0.14458 0.14729 0.14798 0.15149 0.15386 0.15848 0.16588 0.16949 0.17676 0.18074 0.18607 0.18803 0.19313 0.19811 0.20176 0.21086 0.21964 0.22128 0.22594 0.22966 0.23146 0.23774 0.24607 0.25414 0.26082 0.26362 0.27530 0.27646 0.28113 0.28715 0.29511 0.29688 0.29953 0.30580 0.31339 0.31710 0.32354 0.32717 0.33915 0.34030 0.34304 0.34905 0.35181 0.36067 0.36126 0.36701 0.36966 0.37507 0.38260 0.38515 0.38958 0.39264 0.39690 0.40112 0.40748 0.41030 0.41955 0.42458 0.43032 0.43622 0.43906 0.44701 0.45256 0.45744 0.46784 0.47036 0.47861 0.48696 0.49269 0.50596 0.51550 0.53848 0.54187 0.55154 0.56961 0.58049 0.59380 0.60350 0.61134 0.62492 0.63357 0.64180 0.65226 0.66233 0.67380 0.68938 0.71601 0.72126 0.73715 0.75784 0.76382 0.78913 0.82465 0.83894 0.85243 0.85472 0.87377 0.89175 0.89331 0.89729 0.91289 0.91574 0.93246 0.93857 0.94366 0.94776 0.96819 0.97549 0.98438 0.99308 1.01044 1.02140 1.03579 1.04407 1.05976 1.06917 1.08065 1.09119 1.10402 1.11145 1.13347 1.14071 1.14386 1.15939 1.19138 1.19831 1.20507 1.21112 1.22610 1.23565 1.26903 1.29670 1.31773 1.33956 1.36219 1.40074 1.41049 1.46194 1.50564 1.52602 1.56055 1.56744 1.74569 22.31746 22.33518 22.49882 22.50258 22.51958 22.54802 22.55314 22.56576 22.57232 22.59936 22.62505 22.63728 22.65387 22.67254 22.68310 22.69547 22.73688 22.79132 31.51457 31.53488 31.58447 41.55288 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 O N N N 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 -0.306712 -0.095706 -0.148872 -0.108004 -0.340954 -0.360182 -0.380491 -0.399059 -0.388732 -0.094839 0.248771 0.370075 -0.322243 -0.416593 -0.392147 -0.515190 -0.180537 -0.218387 -0.232694 -0.346741 -0.246593 -0.219164 0.203362 0.188864 0.197972 0.217639 0.200681 0.217608 0.209380 0.273695 0.202655 0.234538 0.191357 0.214680 0.280658 0.261904 0.205238 0.238838 0.198582 0.229029 0.221914 0.222104 0.232071 0.224420 0.227809 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 O N N N C C C C C C C C C C C C C C C C C C -0.306712 -0.095706 -0.148872 -0.108004 0.051272 0.055429 0.037798 0.084017 0.048460 0.096517 0.248771 0.370075 -0.107563 -0.135935 -0.130243 0.127468 0.048492 0.003527 -0.010591 -0.114670 -0.022172 0.008644 0.00000 -4.11749697e-01 9.79346532e-01 -5.37085678e-01 3.14480537e+02 -5.21698042e+00 2.02042958e+02 7.91051712e+00 -9.60714957e+00 1.47283943e+02 -5.5192 -0.0005 0.0005 0.0007 6.5516 7.8708 11.4215 17.5057 29.5509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7907 17.3446 29.1924 35.0962 63.2447 68.4179 88.9680 122.2688 136.9137 154.3387 167.6124 192.3373 207.9750 246.9791 261.7358 279.4189 323.7968 332.0958 352.4940 378.8644 403.0474 409.0963 410.2347 436.3490 471.1862 475.5442 508.9276 523.6997 553.0803 606.0512 613.8714 616.7348 628.5638 707.2839 726.8929 730.0177 758.1960 765.2391 768.4763 788.6784 842.4311 846.6597 863.2069 907.5741 924.9353 931.3974 942.5381 943.5312 953.8072 975.1451 976.1724 985.0617 990.7889 996.7628 1001.5628 1027.4646 1035.6416 1042.4944 1050.2120 1055.6026 1061.7297 1082.2391 1089.3345 1097.1831 1114.8676 1133.8810 1141.2297 1150.0225 1170.1702 1170.9709 1181.8355 1184.2178 1199.5506 1204.2979 1236.3865 1247.1706 1282.9180 1283.9782 1294.7598 1301.9757 1309.8343 1325.0164 1330.0094 1336.4318 1344.9022 1360.3906 1363.9154 1381.2691 1386.4919 1392.5174 1425.0056 1432.9257 1438.0227 1451.8244 1457.1661 1457.7822 1463.0435 1466.9799 1471.5149 1474.1338 1482.3742 1486.0161 1551.6443 1590.2975 1597.9999 1614.1049 2853.1593 2871.1763 2885.0445 2923.0319 2929.2721 2943.9060 2949.9180 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