Gaussian 09 GINC-KIMIK2070 CBGUSER 000237313 EM64L-G09RevD.01 10-Jan-2018 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 302.2254999999998 0 1 AuxInfo=1/0/N:11,24,22,23,20,21,14,15,16,17,7,8,9,10,13,19,18,12,4,6,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1/rA:45O1NNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s2;s3s7;s3s8;s2;s1s3s4;s4;s13;s13;s14;s15;s5s16s17;s6;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5362.inp" -scrdir="/scratch/" chk=000237313.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237313 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 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 12 7 8 11 9 10 12 12 13 36 6 18 19 9 25 26 10 27 28 29 30 31 32 33 34 35 14 15 16 37 17 38 18 39 18 40 20 21 22 41 23 42 24 43 24 44 45 1.2197 1.4919 1.4931 1.4918 1.4908 1.497 1.4348 1.4212 1.4261 1.0246 1.2559 1.4371 1.445 1.5449 1.1145 1.11 1.5422 1.11 1.1156 1.1152 1.1091 1.1162 1.111 1.099 1.102 1.1027 1.4075 1.4146 1.3905 1.0975 1.3903 1.087 1.4109 1.0932 1.4091 1.0932 1.4086 1.4067 1.3956 1.0904 1.3961 1.0911 1.3996 1.0891 1.3989 1.0892 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 10 12 12 13 6 5 2 2 2 9 9 25 2 2 2 10 10 27 3 3 3 7 7 29 3 3 3 8 8 31 2 2 2 33 33 34 1 1 3 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 6 6 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 4 4 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 11 11 10 12 12 13 36 36 18 19 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 33 34 35 34 35 35 3 4 4 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 16 17 17 20 21 21 22 41 41 23 42 42 24 43 43 24 44 44 23 45 45 110.2744 111.9542 111.9471 111.4179 120.2762 113.8284 125.2511 118.4455 115.9573 117.9192 117.5612 114.0905 106.7549 109.2393 110.1106 110.1379 106.1602 114.5854 109.2564 106.8589 110.0694 109.7649 105.9071 111.8463 106.8018 110.9427 110.3806 110.7627 105.8638 111.9645 109.1584 107.0355 110.2165 111.3624 106.9186 115.2847 109.0381 108.727 108.4469 108.2397 106.7776 121.2576 122.7419 115.749 122.9008 116.7863 120.3059 119.7104 120.317 119.9722 119.6813 120.8498 119.4689 120.2666 120.0816 119.6518 120.1838 120.1317 119.6844 114.5906 125.5567 119.8515 114.6474 124.9168 120.3985 119.394 119.8815 120.7245 119.4773 119.9812 120.5416 120.3233 119.7574 119.9193 120.2746 119.7495 119.9758 120.1316 119.9122 119.9562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 36 36 12 12 36 36 18 6 6 5 5 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 15 15 4 4 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 6 6 21 21 6 6 20 20 19 19 41 41 19 19 42 42 20 20 43 43 21 21 44 44 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 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 6 18 18 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 25 26 9 25 26 10 27 28 10 27 28 33 34 35 33 34 35 7 29 30 7 29 30 8 31 32 8 31 32 1 4 1 4 1 3 1 3 14 15 14 15 19 16 17 20 21 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 5 17 5 17 5 16 5 16 22 41 22 41 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 45 50.6924 -71.1745 174.4366 -74.6523 163.4809 49.092 -50.1133 -174.1392 71.7048 75.2353 -48.7906 -162.9466 63.0353 -59.1867 -175.2531 -61.3828 176.3951 60.3288 53.3938 -67.4691 177.6141 -83.6188 155.5183 40.6016 -52.6308 -174.9462 69.6708 87.3003 -35.0151 -150.3982 151.8539 -33.7557 15.7935 -169.8161 1.4218 -172.8767 174.375 0.0765 -4.4733 176.4935 -177.5829 3.384 179.4249 176.3894 -4.0109 163.4419 -18.7845 -53.6432 65.1184 -177.9641 66.3571 -174.8813 -57.9639 -176.9016 -58.14 58.7775 52.1134 173.8232 -67.6848 175.7055 -62.5847 55.9073 -68.105 53.6048 172.0968 -178.7675 1.4588 0.2328 -179.5409 178.8745 -1.1591 -0.1853 179.7812 -0.0996 179.9926 179.6749 -0.2329 0.0044 -179.9935 -179.9625 0.0396 179.5446 -0.0799 -0.5473 179.8282 -179.4526 0.1277 0.5454 -179.8744 178.1276 -1.9407 0.2441 -179.8242 -177.6705 2.3799 -0.0166 -179.9662 -0.2884 179.8025 179.7806 -0.1286 -0.1683 179.9218 179.781 -0.1288 0.1062 -179.8608 -179.9848 0.0482 0.1252 -179.9079 -179.9652 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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= 17391 NPrTT= 88977 LenC2= 12550 LenP2D= 39160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.20D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00287 0.00454 0.00484 0.00679 0.00720 0.01047 0.01148 0.01184 0.01323 0.01419 0.01798 0.01825 0.01856 0.01891 0.02009 0.02024 0.02053 0.02063 0.02075 0.02099 0.02101 0.02111 0.02113 0.02117 0.02124 0.02129 0.02170 0.02177 0.02334 0.02534 0.03966 0.04332 0.04584 0.05119 0.05296 0.05625 0.05950 0.06294 0.06613 0.06949 0.07411 0.08159 0.08209 0.08850 0.09158 0.09366 0.09389 0.10027 0.12579 0.14879 0.15540 0.15927 0.15967 0.15989 0.15999 0.16000 0.16000 0.16005 0.16006 0.16017 0.16021 0.16029 0.16167 0.16638 0.18233 0.21403 0.21871 0.22015 0.22021 0.22815 0.23275 0.23306 0.24047 0.24474 0.24997 0.25115 0.25339 0.26625 0.27000 0.27847 0.30451 0.30589 0.31801 0.32018 0.32095 0.32124 0.32212 0.32495 0.32521 0.32630 0.32790 0.32911 0.33282 0.33391 0.33459 0.33561 0.33688 0.33785 0.34456 0.34498 0.34709 0.34767 0.34836 0.34906 0.34929 0.34988 0.35171 0.36507 0.39049 0.40196 0.40592 0.40896 0.41442 0.41662 0.41946 0.43634 0.43892 0.44144 0.44815 0.45380 0.45560 0.45896 0.46703 0.47308 0.50755 0.60574 0.69669 0.92376 RFO step: Lambda=-8.91247706D-10. 1 2 0.00030013 0.00000005 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.40110 2.78755 2.80407 2.79143 2.79544 2.80567 2.64973 2.66583 2.67392 1.92858 2.48016 2.69238 2.70945 2.95433 2.09313 2.08955 2.92874 2.08831 2.09209 2.10013 2.08630 2.08190 2.09923 2.11118 2.08814 2.08747 2.68897 2.70288 2.65652 2.06076 2.64236 2.07629 2.68412 2.06945 2.69566 2.06743 2.68397 2.69257 2.66592 2.06963 2.65930 2.06785 2.67373 2.07027 2.68162 2.07131 2.07087 1.92005 2.01023 2.00900 2.00677 2.21602 2.05381 2.23089 2.05205 1.99961 2.00210 1.99661 1.99035 1.88755 1.90835 1.88251 1.90562 1.88670 1.97285 1.90466 1.88796 1.91421 1.89780 1.88421 1.92020 1.92464 1.94097 1.92352 1.86655 1.88693 1.92795 1.87293 1.90563 1.94341 1.92373 1.88886 2.01656 1.90413 1.90196 1.87948 1.87727 1.87998 2.12775 2.14282 2.01261 2.16429 2.03557 2.08332 2.08032 2.08035 2.12249 2.11215 2.08304 2.08799 2.12278 2.10201 2.05839 2.09136 2.12022 2.07160 2.02287 2.18388 2.07643 2.01012 2.18178 2.09128 2.09817 2.06256 2.12245 2.08740 2.07062 2.12516 2.09350 2.09367 2.09601 2.10360 2.09100 2.08859 2.09241 2.09622 2.09455 0.95071 -1.14323 3.08942 -1.35455 2.83470 0.78417 -0.96267 -3.09767 1.13975 1.34322 -0.79178 -2.83755 1.13296 -0.98677 -3.03506 -1.12955 3.03391 0.98561 0.88126 -1.24407 2.94604 -2.38717 1.77069 -0.32239 -0.90557 -3.02710 1.21262 2.35039 0.22886 -1.81461 3.08800 -0.05786 -0.18343 2.95390 -0.10033 3.04556 3.00050 -0.13679 -0.00235 -3.14098 -3.10422 0.04034 -3.13755 -3.12496 0.01902 -3.11990 0.02409 -0.90486 1.22113 -3.01496 1.19191 -2.96528 -0.91819 -3.04507 -0.91907 1.12802 0.93563 3.01492 -1.17179 3.06529 -1.13861 0.95787 -1.16116 0.91812 3.01460 -3.13448 0.01531 0.00406 -3.12932 3.13455 -0.00526 -0.00421 3.13916 -0.00074 -3.14104 3.13244 -0.00786 0.00094 -3.13969 3.14075 0.00011 3.14131 -0.00251 -0.00154 3.13782 3.14153 0.00240 -0.00099 -3.14013 -3.14141 0.00076 -0.00208 3.14009 3.13987 -0.00148 0.00078 -3.14057 0.00192 -3.14043 -3.14028 0.00056 0.00068 -3.14092 -3.14116 0.00043 -0.00046 3.14031 -3.14129 -0.00052 -0.00085 3.14157 3.14075 -0.00002 -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 0.00000 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 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 0.00001 -0.00001 0.00002 0.00005 0.00003 0.00005 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 0.00009 0.00011 0.00012 0.00014 0.00004 0.00002 0.00017 0.00015 0.00005 0.00006 -0.00008 -0.00006 0.00005 0.00016 0.00016 0.00019 0.00020 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 0.00005 0.00003 0.00005 0.00006 0.00004 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 2.40109 2.78757 2.80405 2.79142 2.79546 2.80566 2.64975 2.66583 2.67392 1.92858 2.48015 2.69238 2.70944 2.95432 2.09313 2.08955 2.92875 2.08831 2.09209 2.10013 2.08630 2.08190 2.09923 2.11119 2.08814 2.08747 2.68896 2.70288 2.65653 2.06076 2.64236 2.07629 2.68412 2.06945 2.69566 2.06743 2.68398 2.69257 2.66592 2.06963 2.65930 2.06785 2.67373 2.07027 2.68163 2.07131 2.07087 1.92005 2.01022 2.00901 2.00676 2.21603 2.05382 2.23089 2.05205 1.99960 2.00212 1.99662 1.99035 1.88755 1.90834 1.88252 1.90562 1.88670 1.97285 1.90467 1.88797 1.91420 1.89779 1.88420 1.92021 1.92464 1.94098 1.92354 1.86655 1.88691 1.92794 1.87295 1.90564 1.94340 1.92373 1.88885 2.01656 1.90414 1.90197 1.87948 1.87726 1.87997 2.12774 2.14282 2.01261 2.16430 2.03556 2.08332 2.08032 2.08036 2.12248 2.11215 2.08304 2.08799 2.12279 2.10201 2.05839 2.09137 2.12021 2.07160 2.02287 2.18389 2.07642 2.01012 2.18179 2.09127 2.09818 2.06256 2.12245 2.08741 2.07063 2.12515 2.09350 2.09367 2.09602 2.10360 2.09099 2.08859 2.09241 2.09623 2.09455 0.95070 -1.14325 3.08941 -1.35456 2.83468 0.78416 -0.96269 -3.09769 1.13973 1.34319 -0.79181 -2.83758 1.13290 -0.98683 -3.03513 -1.12960 3.03386 0.98556 0.88127 -1.24409 2.94606 -2.38712 1.77071 -0.32233 -0.90559 -3.02712 1.21260 2.35033 0.22881 -1.81466 3.08808 -0.05775 -0.18331 2.95404 -0.10029 3.04558 3.00067 -0.13664 -0.00231 -3.14092 -3.10430 0.04027 -3.13750 -3.12480 0.01918 -3.11971 0.02429 -0.90485 1.22115 -3.01496 1.19192 -2.96526 -0.91819 -3.04506 -0.91905 1.12802 0.93567 3.01496 -1.17176 3.06534 -1.13856 0.95791 -1.16114 0.91815 3.01462 -3.13447 0.01531 0.00406 -3.12934 3.13452 -0.00529 -0.00423 3.13914 -0.00072 -3.14103 3.13248 -0.00784 0.00097 -3.13967 3.14077 0.00014 3.14129 -0.00253 -0.00155 3.13781 3.14153 0.00239 -0.00099 -3.14013 -3.14142 0.00076 -0.00210 3.14008 3.13987 -0.00149 0.00078 -3.14057 0.00194 -3.14042 -3.14026 0.00057 0.00068 -3.14091 -3.14115 0.00044 -0.00046 3.14030 -3.14129 -0.00052 -0.00085 3.14157 3.14074 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001294 0.000300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.909999e-09 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 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 12 7 8 11 9 10 12 12 13 36 6 18 19 9 25 26 10 27 28 29 30 31 32 33 34 35 14 15 16 37 17 38 18 39 18 40 20 21 22 41 23 42 24 43 24 44 45 1.2706 1.4751 1.4839 1.4772 1.4793 1.4847 1.4022 1.4107 1.415 1.0206 1.3124 1.4247 1.4338 1.5634 1.1076 1.1057 1.5498 1.1051 1.1071 1.1113 1.104 1.1017 1.1109 1.1172 1.105 1.1046 1.4229 1.4303 1.4058 1.0905 1.3983 1.0987 1.4204 1.0951 1.4265 1.094 1.4203 1.4248 1.4107 1.0952 1.4072 1.0943 1.4149 1.0955 1.4191 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 9 9 10 12 12 13 6 5 2 2 2 9 9 25 2 2 2 10 10 27 3 3 3 7 7 29 3 3 3 8 8 31 2 2 2 33 33 34 1 1 3 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 6 6 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 4 4 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 11 11 10 12 12 13 36 36 18 19 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 33 34 35 34 35 35 3 4 4 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 16 17 17 20 21 21 22 41 41 23 42 42 24 43 43 24 44 44 23 45 45 110.0109 115.1776 115.1075 114.9795 126.9687 117.6747 127.8205 117.5736 114.5693 114.712 114.3974 114.0388 108.1486 109.3401 107.86 109.1838 108.1001 113.0357 109.1291 108.172 109.6759 108.7359 107.9576 110.0195 110.2739 111.2095 110.2097 106.9456 108.1131 110.4637 107.3108 109.1844 111.3492 110.2216 108.2237 115.5401 109.0986 108.9743 107.6864 107.5597 107.715 121.9112 122.7744 115.3139 124.0049 116.6295 119.3653 119.1933 119.1955 121.6094 121.0175 119.3492 119.6333 121.6264 120.4363 117.9372 119.8262 121.4796 118.6941 115.9019 125.1274 118.9706 115.1716 125.0067 119.8215 120.2164 118.1761 121.6075 119.5995 118.6379 121.7627 119.9489 119.9583 120.0928 120.5275 119.8052 119.6673 119.8861 120.1048 120.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 36 36 12 12 36 36 18 6 6 5 5 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 15 15 4 4 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 6 6 21 21 6 6 20 20 19 19 41 41 19 19 42 42 20 20 43 43 21 21 44 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 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 6 18 18 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 25 26 9 25 26 10 27 28 10 27 28 33 34 35 33 34 35 7 29 30 7 29 30 8 31 32 8 31 32 1 4 1 4 1 3 1 3 14 15 14 15 19 16 17 20 21 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 5 17 5 17 5 16 5 16 22 41 22 41 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 54.4717 -65.5023 177.0109 -77.6098 162.4162 44.9294 -55.1572 -177.4836 65.3026 76.9607 -45.3657 -162.5795 64.9137 -56.5376 -173.8963 -64.7186 173.8301 56.4714 50.4922 -71.2802 168.7955 -136.7747 101.4529 -18.4714 -51.8856 -173.4402 69.4777 134.6672 13.1125 -103.9695 176.9292 -3.315 -10.5098 169.2459 -5.7486 174.4979 171.9162 -7.8372 -0.1349 -179.9648 -177.8589 2.3112 -179.7683 -179.0471 1.0899 -178.757 1.3804 -51.8449 69.9657 -172.7446 68.2912 -169.8982 -52.6085 -174.4695 -52.6589 64.6308 53.6079 172.7421 -67.1385 175.6282 -65.2377 54.8817 -66.5298 52.6043 172.7237 -179.5926 0.8775 0.2329 -179.297 179.5968 -0.3013 -0.2414 179.8605 -0.0425 -179.9684 179.4756 -0.4502 0.0541 -179.8912 179.9518 0.0065 179.984 -0.144 -0.0884 179.7836 179.9964 0.1373 -0.0567 -179.9159 -179.9896 0.0436 -0.1194 179.9138 179.9015 -0.0849 0.0448 -179.9416 0.1099 -179.9336 -179.9245 0.0321 0.0387 -179.9612 -179.9753 0.0247 -0.0261 179.9267 -179.9826 -0.0298 -0.0485 179.9986 179.9515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2254999999998 AuxInfo=1/0/N:11,24,22,23,20,21,14,15,16,17,7,8,9,10,13,19,18,12,4,6,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1/rA:45O1NNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s2;s3s7;s3s8;s2;s1s3s4;s4;s13;s13;s14;s15;s5s16s17;s6;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.442996 0.000000 2.315747 2.978598 0.000000 2.320011 4.728284 2.418717 0.000000 6.475604 10.000704 7.953219 5.657379 0.000000 7.503034 10.818269 8.775866 6.401169 1.255941 0.000000 4.177312 1.491899 2.514644 3.733954 9.052666 9.759595 0.000000 3.445064 1.493076 2.519171 4.425403 9.523745 10.459421 2.449241 0.000000 3.613966 2.548376 1.490800 2.901257 8.521843 9.203337 1.544939 2.901220 0.000000 2.712348 2.554134 1.496967 3.744842 9.009150 9.933306 2.905067 1.542185 2.468454 0.000000 5.571287 1.491792 3.769211 5.812383 11.291785 12.075065 2.472924 2.473797 3.170843 3.184407 0.000000 1.219715 3.902703 1.434842 1.421161 6.597420 7.485579 3.312988 3.260736 2.537351 2.456661 4.977863 0.000000 2.907360 5.994642 3.773106 1.426076 4.231760 5.005965 5.013472 5.606354 4.312752 4.981614 7.169753 2.528405 0.000000 2.786852 6.583313 4.432036 2.489023 3.692099 4.729166 5.843107 5.929221 5.268145 5.349047 7.842688 3.012299 1.407482 0.000000 4.302904 6.926384 4.818032 2.419273 3.779816 4.230609 5.747707 6.757647 5.037601 6.161357 8.043734 3.766081 1.414558 2.447718 0.000000 4.119363 7.905307 5.814810 3.745362 2.396572 3.541699 7.127031 7.269136 6.592014 6.730943 9.196900 4.400798 2.419591 1.390494 2.810480 0.000000 5.262282 8.192933 6.113687 3.700414 2.530994 2.845897 7.049923 7.957837 6.410327 7.391411 9.368849 4.946444 2.425183 2.813241 1.390282 2.440388 0.000000 5.196092 8.633355 6.541564 4.223752 1.437103 2.309301 7.662040 8.189042 7.088882 7.644961 9.894403 5.209972 2.799216 2.429383 2.426591 1.410936 1.409093 0.000000 8.781447 12.182271 10.169263 7.813768 2.311904 1.445013 11.153540 11.786641 10.631026 11.283318 13.466291 8.850109 6.405131 5.996444 5.674731 4.705310 4.290236 3.640523 0.000000 9.875776 13.158249 11.091057 8.704110 3.527322 2.402040 12.041832 12.844805 11.456035 12.289331 14.390221 9.836203 7.338134 7.109119 6.421948 5.893128 5.046559 4.697891 1.408571 0.000000 9.151925 12.676128 10.766094 8.489747 2.855643 2.528600 11.761110 12.181664 11.332741 11.755764 14.020663 9.385047 7.067297 6.414054 6.554110 5.042362 5.219879 4.283475 1.406694 2.442972 0.000000 11.152155 14.489108 12.446134 10.066197 4.714325 3.696573 13.392331 14.152045 12.833731 13.615901 15.742836 11.168561 8.685604 8.374185 7.805011 7.101849 6.423767 5.987532 2.421006 1.395556 2.805337 0.000000 10.522440 14.056036 12.160447 9.883516 4.240092 3.780203 13.142323 13.557941 12.725051 13.140825 15.408446 10.777198 8.460503 7.798274 7.913855 6.419982 6.560355 5.671532 2.420883 2.806440 1.396105 2.425193 0.000000 11.445778 14.905891 12.937043 10.597573 5.000811 4.234327 13.900908 14.482377 13.418885 14.009275 16.218542 11.595915 9.182804 8.677111 8.462767 7.328501 7.074956 6.396395 2.793609 2.424624 2.423890 1.399616 1.398902 0.000000 3.894509 2.103896 2.830745 3.388935 8.300202 9.021431 1.114453 2.750864 2.193819 3.339662 3.391971 3.131481 4.474803 5.220611 5.204926 6.427812 6.415963 6.955680 10.381427 11.313561 10.929043 12.637813 12.297068 13.090058 0.000000 5.236442 2.132923 3.469943 4.489295 9.683598 10.289845 1.110044 3.409218 2.190864 3.911012 2.635865 4.294637 5.728826 6.684474 6.257219 7.912679 7.556961 8.304713 11.687721 12.498616 12.361313 13.851696 13.728571 14.422714 1.778433 0.000000 4.213606 2.134172 3.473731 5.470227 10.438251 11.420005 3.408886 1.110050 3.902616 2.187567 2.634906 4.224357 6.612882 6.815495 7.812355 8.134742 8.984449 9.135475 12.719822 13.815185 13.049505 15.104750 14.413502 15.383471 3.758625 4.241902 0.000000 3.053955 2.107120 2.844247 4.185385 8.845992 9.821432 2.757883 1.115590 3.351372 2.187796 3.393491 3.082668 5.172845 5.329738 6.366281 6.600662 7.460933 7.570350 11.101918 12.217238 11.410933 13.490156 12.770254 13.745573 2.589921 3.763425 1.776391 0.000000 4.410644 2.865785 2.104084 3.814926 9.446486 10.095187 2.197815 3.315395 1.115156 2.740481 2.929150 3.393676 5.231036 6.204567 5.893286 7.533151 7.280025 8.009383 11.531669 12.303171 12.280878 13.690379 13.671100 14.325096 3.119810 2.527876 4.127613 4.036376 0.000000 3.938591 3.498780 2.152846 2.516023 7.938691 8.504762 2.198173 3.917062 1.109149 3.438550 4.145023 2.734018 3.828266 4.992725 4.283439 6.219865 5.668643 6.511910 9.945088 10.681960 10.742844 12.069130 12.123016 12.732073 2.531373 2.534754 4.961559 4.191963 1.774820 0.000000 2.308448 3.502309 2.140920 3.965970 8.770164 9.776329 3.902951 2.194072 3.427826 1.116201 4.180633 2.556493 4.996252 5.084806 6.295901 6.417811 7.411804 7.472909 11.070685 12.134498 11.449971 13.424607 12.815020 13.738879 4.144389 4.956444 2.551321 2.491609 3.755198 4.273836 0.000000 3.668389 2.905554 2.109456 4.504207 9.887797 10.772487 3.356277 2.204767 2.762639 1.111031 2.985324 3.323558 5.802345 6.261370 6.900484 7.643629 8.174079 8.507775 12.140365 13.093048 12.669617 14.434730 14.055697 14.881783 4.056295 4.181105 2.523293 3.118722 2.565471 3.765164 1.789437 0.000000 5.517645 2.198573 3.499832 5.707568 11.320576 12.085337 2.828480 2.816665 2.962001 2.967966 1.098996 4.864268 7.115524 7.842666 7.974105 9.220830 9.332859 9.899986 13.496837 14.376234 14.110983 15.745763 15.506227 16.273989 3.873970 3.038029 3.015049 3.867266 2.382056 3.939481 3.975602 2.430760 0.000000 6.389794 2.124235 4.501488 6.318432 11.753248 12.459849 2.706760 3.418686 3.584208 4.163549 1.102007 5.678682 7.664245 8.451908 8.394204 9.773232 9.723990 10.357076 13.858219 14.727773 14.462908 16.083915 15.843464 16.606417 3.610054 2.397175 3.645242 4.200100 3.300685 4.374735 5.204302 3.980481 1.785681 0.000000 6.071704 2.120808 4.512236 6.639385 12.022924 12.867493 3.415111 2.712063 4.155325 3.608150 1.102747 5.663422 7.960824 8.499614 8.926560 9.852527 10.222444 10.648630 14.235328 15.214263 14.714805 16.551155 16.096862 16.964683 4.193050 3.639351 2.402728 3.608784 3.928466 5.177632 4.430573 3.362244 1.783952 1.769758 0.000000 3.209783 4.715308 2.562602 1.024560 6.162079 6.746670 3.508615 4.700411 2.540157 4.031727 5.651979 2.111050 2.088651 3.374169 2.535932 4.508033 3.922951 4.732875 8.186945 8.951841 8.987656 10.337161 10.368539 10.979679 3.317959 4.060083 5.781177 4.628209 3.357512 1.815774 4.475164 4.623902 5.486005 6.019546 6.587469 0.000000 2.067615 6.192856 4.122299 2.747612 4.555816 5.677574 5.688593 5.334095 5.178868 4.767736 7.452420 2.710379 2.178263 1.097451 3.443819 2.159303 3.910678 3.424589 6.864111 8.039089 7.133258 9.257409 8.489832 9.458461 5.111584 6.642587 6.113022 4.697934 6.090849 5.136801 4.333636 5.717640 7.469033 8.166780 7.996324 3.754612 0.000000 4.836268 6.831460 4.837249 2.636744 4.669469 4.916295 5.519306 6.870188 4.761452 6.278650 7.831436 4.056226 2.181666 3.436548 1.087047 3.897518 2.145118 3.408849 6.346940 6.923576 7.343516 8.314797 8.665402 9.094550 5.087142 5.863113 7.960148 6.607436 5.523184 3.841395 6.583083 6.909455 7.720810 8.068016 8.791361 2.306104 4.347674 0.000000 4.553332 8.519162 6.505360 4.640555 2.574664 3.826423 7.880511 7.750260 7.407476 7.251314 9.837490 5.073742 3.413331 2.156972 3.903666 1.093237 3.428964 2.170743 4.730488 6.026334 4.770632 7.102843 6.083573 7.129655 7.157857 8.725575 8.522644 7.012345 8.349327 7.138396 6.797782 8.189250 9.890350 10.474762 10.407741 5.481774 2.486731 4.990685 0.000000 6.304345 8.987136 6.973592 4.575337 2.794800 2.601228 7.755312 8.868499 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2254999999998 AuxInfo=1/0/N:11,24,22,23,20,21,14,15,16,17,7,8,9,10,13,19,18,12,4,6,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1/rA:45O1NNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s2;s3s7;s3s8;s2;s1s3s4;s4;s13;s13;s14;s15;s5s16s17;s6;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.987200 0.000000 2.337539 2.926713 0.000000 2.354810 5.129595 2.376493 0.000000 6.613167 10.728363 7.969417 5.679838 0.000000 7.636216 11.432682 8.750019 6.392235 1.312442 0.000000 4.713360 1.475110 2.493155 4.223909 9.739263 10.335372 0.000000 4.015627 1.483850 2.493031 4.802501 10.232416 11.075321 2.424005 0.000000 3.726666 2.549292 1.479285 2.897348 8.520895 9.119673 1.563365 2.920937 0.000000 2.782043 2.530521 1.484696 3.729921 9.122374 9.998997 2.903605 1.549823 2.499514 0.000000 5.882583 1.477160 3.774215 5.973885 11.652668 12.321707 2.492375 2.498785 3.242870 3.216372 0.000000 1.270606 4.285784 1.402179 1.410699 6.669355 7.529881 3.738650 3.654576 2.578600 2.470674 5.169241 0.000000 2.968604 6.508680 3.736140 1.414976 4.265862 5.019144 5.572827 6.100073 4.290950 4.997195 7.387381 2.537757 0.000000 2.890177 7.287559 4.456680 2.505790 3.724432 4.770081 6.533848 6.617307 5.331804 5.461965 8.226403 3.076495 1.422939 0.000000 4.376281 7.357392 4.770665 2.421193 3.782884 4.189421 6.232668 7.174627 4.956523 6.150185 8.173799 3.776102 1.430302 2.463043 0.000000 4.247818 8.662024 5.847165 3.764400 2.411507 3.581677 7.845629 8.008686 6.642772 6.866173 9.609656 4.476918 2.439734 1.405772 2.810073 0.000000 5.371801 8.720324 6.091728 3.718048 2.530530 2.794420 7.598414 8.473283 6.348949 7.424402 9.563853 4.987089 2.462132 2.848920 1.398275 2.452564 0.000000 5.331710 9.320221 6.562263 4.257305 1.424745 2.305613 8.332641 8.856865 7.098024 7.749054 10.230616 5.284925 2.844825 2.467333 2.444207 1.420374 1.426481 0.000000 8.906573 12.836152 10.137921 7.793251 2.309283 1.433778 11.750364 12.438482 10.544782 11.354008 13.739896 8.887345 6.403851 6.018094 5.622197 4.720533 4.228031 3.607157 0.000000 10.044242 13.695221 11.079769 8.709017 3.579016 2.409406 12.525713 13.416957 11.336579 12.366872 14.565086 9.900620 7.371236 7.178939 6.393347 5.961034 5.010886 4.714858 1.420296 0.000000 9.251619 13.503602 10.743728 8.471538 2.793581 2.535711 12.513219 12.965629 11.312854 11.852547 14.443304 9.420780 7.056839 6.399596 6.512169 5.008054 5.169136 4.218227 1.424846 2.461748 0.000000 11.333757 15.083149 12.452354 10.085630 4.760901 3.720472 13.921689 14.775417 12.738181 13.718007 15.964405 11.248989 8.730673 8.450320 7.792268 7.172093 6.403790 6.007738 2.454425 1.410743 2.838905 0.000000 10.635324 14.905575 12.150629 9.876944 4.197453 3.795828 13.906031 14.363857 12.712449 13.253221 15.849283 10.825663 8.462521 7.796053 7.884268 6.399057 6.522108 5.621567 2.447711 2.826256 1.407241 2.452850 0.000000 11.603848 15.650248 12.945890 10.613656 5.009796 4.261927 14.565910 15.217828 13.375550 14.129561 16.568621 11.670968 9.215657 8.722823 8.451005 7.361576 7.054608 6.388930 2.831879 2.446431 2.454129 1.414879 1.419055 0.000000 4.680178 2.102539 2.786558 4.222832 9.457976 10.065386 1.107639 2.693299 2.175577 3.305349 3.401896 3.786928 5.449518 6.331495 6.115018 7.592458 7.414839 8.088181 11.453220 12.239581 12.187856 13.616398 13.565757 14.234620 0.000000 5.709717 2.116358 3.439787 4.913020 10.322149 10.805825 1.105743 3.384693 2.191544 3.904313 2.645804 4.645596 6.228032 7.317343 6.687382 8.578763 8.050742 8.923995 12.228286 12.903268 13.083229 14.305844 14.463393 15.037220 1.791799 0.000000 4.697645 2.120787 3.444191 5.769723 11.127967 12.020207 3.380651 1.105088 3.925832 2.185519 2.651691 4.533666 7.041494 7.453377 8.172394 8.843818 9.454756 9.769527 13.366639 14.384201 13.835342 15.731712 15.228901 16.128172 3.697433 4.216398 0.000000 3.953580 2.110001 2.783992 4.813004 9.975115 10.840138 2.693756 1.107086 3.312077 2.174818 3.407625 3.698870 5.998213 6.416871 7.093287 7.762263 8.328417 8.638058 12.173252 13.170468 12.660963 14.507479 14.043901 14.915268 2.487143 3.703268 1.789205 0.000000 4.292038 2.903984 2.136042 3.426956 8.973171 9.523268 2.208983 3.422445 1.111341 2.864313 3.064899 3.183836 4.787662 5.873023 5.350830 7.160005 6.741763 7.555924 10.950880 11.700511 11.754412 13.105098 13.148307 13.778026 3.097483 2.489190 4.255828 4.073665 0.000000 3.995516 3.454457 2.142157 2.524099 7.862343 8.354383 2.160809 3.870873 1.104022 3.444778 4.212169 2.745185 3.778187 4.981202 4.196987 6.183887 5.577838 6.457128 9.783662 10.498444 10.633806 11.904418 12.018841 12.606559 2.413403 2.513284 4.927880 4.049152 1.793555 0.000000 2.253224 3.479377 2.095580 3.886486 8.849429 9.831841 3.871548 2.204281 3.412699 1.101692 4.215924 2.484812 4.955620 5.127219 6.252817 6.498638 7.417158 7.536734 11.131652 12.232102 11.504282 13.544303 12.888531 13.849053 4.070846 4.922400 2.576320 2.483004 3.843571 4.218245 0.000000 3.414047 2.857906 2.126569 4.223817 9.613575 10.461481 3.368253 2.196851 2.834646 1.110865 3.003015 3.086533 5.496799 6.011316 6.582031 7.398238 7.867889 8.240378 11.820445 12.810299 12.338862 14.164992 13.736920 14.596456 4.036701 4.189130 2.497694 3.097621 2.754673 3.858208 1.792539 0.000000 5.610513 2.202978 3.558072 5.645313 11.288389 11.949026 2.889031 2.892184 3.081304 3.051188 1.117188 4.885047 7.044310 7.897729 7.812880 9.268933 9.196338 9.870453 13.364351 14.186753 14.070498 15.583695 15.473701 16.188302 3.924557 3.071555 3.076440 3.926939 2.572707 4.087274 4.061543 2.500068 0.000000 6.739934 2.114509 4.505433 6.524803 12.171971 12.749319 2.723538 3.431923 3.651461 4.194059 1.104996 5.899962 7.931953 8.890993 8.568038 10.243904 9.964800 10.748642 14.178744 14.920672 14.964150 16.328354 16.363520 17.009273 3.622066 2.409996 3.654691 4.195644 3.405362 4.445871 5.232677 4.009717 1.794218 0.000000 6.397480 2.112659 4.503317 6.812006 12.466037 13.198632 3.423054 2.725247 4.218394 3.623844 1.104640 5.859685 8.211852 8.935691 9.093828 10.335943 10.470899 11.052576 14.604389 15.480528 15.245020 16.871643 16.652152 17.424458 4.186552 3.648965 2.411678 3.624251 4.075581 5.228677 4.461460 3.355950 1.792481 1.784397 0.000000 3.237761 4.934217 2.513292 1.020561 6.146695 6.683616 3.845782 4.908441 2.467053 3.971803 5.674622 2.089128 2.060235 3.374162 2.505424 4.499713 3.901823 4.732251 8.112854 8.894523 8.928278 10.295944 10.320003 10.944400 3.954102 4.340700 5.923304 5.015596 2.883016 1.837692 4.381806 4.357499 5.331460 6.076853 6.615278 0.000000 2.174147 6.956408 4.171317 2.755151 4.595858 5.732884 6.404370 6.096945 5.289641 4.926826 7.910006 2.785125 2.174348 1.090505 3.448032 2.184575 3.939271 3.461454 6.905038 8.129930 7.133833 9.355931 8.502646 9.523542 6.205650 7.299306 6.832798 5.876352 5.861581 5.149880 4.410072 5.509563 7.607270 8.676015 8.510686 3.752884 0.000000 4.880113 7.081456 4.744535 2.621110 4.686587 4.873200 5.846146 7.120980 4.598259 6.195068 7.810467 4.029029 2.189396 3.455590 1.098726 3.908779 2.163708 3.440234 6.294766 6.881227 7.317928 8.291889 8.651245 9.086381 5.804321 6.135417 8.154054 7.114644 4.899301 3.713621 6.486082 6.561545 7.449698 8.078529 8.798906 2.252559 4.351059 0.000000 4.705522 9.374631 6.573707 4.672690 2.575042 3.878508 8.661629 8.590320 7.503562 7.445401 10.346037 5.177482 3.439054 2.176047 3.904855 1.095105 3.434468 2.161989 4.757224 6.112057 4.723410 7.186862 6.048758 7.163026 8.375285 9.458328 9.351485 8.296659 8.040169 7.125345 6.936548 7.990819 10.015998 11.043651 11.002197 5.486902 2.532151 5.003581 0.000000 6.413677 9.460242 6.946243 4.599775 2.779171 2.501718 8.254487 9.334744 7.031790 8.328858 10.261601 5.936148 3.462106 3.942752 2.179395 3.437796 1.094036 2.174943 3.867468 4.368587 5.031546 5.779143 6.287760 6.607792 8.080610 8.591287 10.343575 9.205721 7.366189 6.171613 8.398580 8.738381 9.888275 10.574139 11.215739 4.601594 5.033168 2.512934 4.325658 0.000000 9.987436 13.325026 10.801742 8.435098 3.872211 2.568832 12.094090 13.161271 10.921125 12.148922 14.155181 9.706434 7.171888 7.193888 6.042330 6.108753 4.724720 4.750325 2.164641 1.095200 3.442140 2.192983 3.921058 3.449906 11.835560 12.388328 14.161052 12.948688 11.248272 10.029886 12.111409 12.569907 13.778919 14.439743 15.111112 8.498602 8.211148 6.370387 6.444961 3.897970 0.000000 8.542567 12.983259 10.194240 8.005500 2.496593 2.780062 12.077911 12.346985 10.884482 11.218137 13.940716 8.833805 6.599499 5.764493 6.268198 4.359287 5.022175 3.850004 2.173042 3.443807 1.094261 3.932884 2.190647 3.456337 11.747812 12.722341 13.171091 12.028543 11.353333 10.284150 10.791507 11.718160 13.574402 14.525225 14.690764 8.567364 6.385973 7.181637 3.891068 5.119705 4.328487 0.000000 12.219976 15.788465 13.217285 10.845012 5.720160 4.584869 14.578386 15.557397 13.410250 14.523559 16.645247 12.060633 9.526468 9.353445 8.492167 8.119959 7.130896 6.890411 3.446730 2.175773 3.934446 1.095542 3.446787 2.180940 14.282066 14.897324 16.536951 15.302608 13.749463 12.534344 14.405094 14.955548 16.264070 16.954196 17.583130 10.976830 10.295667 8.885762 8.203255 6.390967 2.531869 5.028411 0.000000 11.058731 15.494813 12.717710 10.506823 4.882049 4.698823 14.560032 14.866486 13.374982 13.745170 16.457306 11.360942 9.095010 8.292534 8.648854 6.887192 7.325638 6.293206 3.442320 3.922328 2.171430 3.443729 1.096090 2.180567 14.204470 15.172794 15.688393 14.523700 13.830471 12.734471 13.303579 14.238011 16.084999 17.022486 17.216444 11.024665 8.894762 9.481131 6.377649 7.198694 5.017144 2.528162 4.349640 0.000000 12.662538 16.740633 14.034705 11.706312 6.086358 5.357479 15.657042 16.297711 14.471074 15.208612 17.663390 12.753338 10.306383 9.788026 9.546275 8.416067 8.149540 7.475078 3.927734 3.439954 3.444317 2.181330 2.184063 1.095859 15.315898 16.126587 17.202320 15.984215 14.872583 13.700099 14.911222 15.675499 17.281638 18.104780 18.516437 12.040205 10.565384 10.173064 8.166348 7.686626 4.360469 4.362432 2.513849 2.509661 0.000000 1.2047721 0.0576164 0.0555275 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= 257 257 257 257 257 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 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= 17391 NPrTT= 88977 LenC2= 12362 LenP2D= 38569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.26D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 258 258 258 258 258 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1045.67703677654 -1045.79292016353 -0.115883386984 -1045.91083498579 -0.117914822259 -1043.11366278994 2.797172195847 -1045.68658438131 -2.572921591366 -1046.01698489733 -0.330400516028 -1046.05076382945 -0.033778932120 -1046.06228805550 -0.011524226041 -1046.06322916942 -0.000941113920 -1046.06333177232 -0.000102602908 -1046.06334612173 -0.000014349405 -1046.06341075601 -0.000064634286 -1046.06341759911 -0.000006843091 -1046.06341402315 0.000003575953 -1046.06341844512 -0.000004421963 -1046.06341860266 -0.000000157547 -1046.06341860532 -0.000000002657 -1046.06341860552 -0.000000000203 -1046.06341860556 -0.000000000039 -1046.06341860559 -0.000000000024 -1046.06341861 20 1.041494902634e+03 -6.086257723186e+03 2.173239059875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52540552e+00 9.20164630e-01 9.84613139e-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 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 -0.010950161 -0.046989559 -0.044711185 0.006490333 -0.003520195 0.012078866 -0.008928219 0.010348952 -0.014446807 0.002402428 -0.003470281 -0.000456492 0.029618659 -0.033119069 -0.034175475 -0.030982749 0.031910768 0.035582353 -0.002881078 0.007510705 -0.011561919 -0.004452020 0.004619510 -0.013648411 0.003286326 -0.004524517 0.013097079 0.000430661 -0.014172245 0.007402736 -0.000253649 0.006313687 -0.011761880 0.014457964 0.040420105 0.048400590 0.021196670 0.005029256 0.005289094 0.008488267 -0.013124716 -0.011357509 -0.001768359 -0.000353384 -0.000552171 -0.005342156 -0.000398287 -0.001322610 -0.006692253 0.007890294 0.007395913 -0.016239127 -0.003158098 -0.006377944 0.017192198 0.001794356 0.004981234 0.002602458 0.003143845 0.004067309 0.006805785 -0.004636842 -0.007628289 -0.006946511 0.003142005 0.008117311 -0.000632151 -0.004158684 -0.008614461 -0.011939942 -0.000092120 -0.001066559 0.000159157 -0.002441524 0.003715901 0.001026058 -0.002835676 -0.000352551 -0.000689372 0.002013345 0.002725186 0.001187208 -0.002147818 0.004990283 -0.002996399 0.001854230 -0.003188259 0.003831144 -0.000317428 -0.001427033 0.000718650 0.009202550 0.003416366 -0.001092593 0.001978723 -0.001513647 0.000749710 -0.004725662 0.008271776 -0.000442340 0.001847589 0.001254337 0.000411708 -0.001582112 -0.000543727 -0.002004920 -0.003071081 -0.002902668 -0.002307586 0.004625857 0.004055323 0.004031121 0.004032328 0.004214223 -0.002593473 0.000635729 0.000122684 -0.002603105 -0.000253368 -0.000583094 0.003555729 0.000956994 0.001296157 0.003602179 -0.000225113 -0.000318116 -0.003023433 0.001381830 0.002998152 -0.001675173 -0.001436935 -0.003992210 -0.004807646 0.000102057 -0.000969853 0.048400590 0.011969701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1046.07991539849 -1046.07997820156 -0.000062803068 -1046.07997847123 -0.000000269668 -1046.07997889932 -0.000000428091 -1046.07997899054 -0.000000091222 -1046.07997900225 -0.000000011704 -1046.07997900275 -0.000000000503 -1046.07997900284 -0.000000000084 -1046.07997900289 -0.000000000056 -1046.07997900 9 1.040927260468e+03 -6.037824203478e+03 2.149357029671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.733566 -14.049108 -14.039190 -14.027931 -14.025018 -14.002661 -10.033589 -9.964556 -9.957671 -9.940329 -9.934473 -9.931249 -9.929792 -9.928010 -9.924736 -9.916140 -9.909356 -9.908847 -9.907226 -9.907174 -9.907159 -9.905173 -9.902095 -9.900504 -0.966036 -0.928667 -0.879953 -0.869795 -0.837317 -0.786987 -0.769850 -0.721666 -0.713350 -0.684521 -0.681571 -0.674622 -0.663036 -0.630688 -0.613639 -0.598308 -0.575253 -0.558649 -0.545998 -0.536852 -0.520817 -0.507448 -0.501131 -0.480347 -0.464651 -0.440348 -0.434933 -0.431075 -0.429960 -0.419098 -0.415788 -0.408850 -0.398997 -0.393053 -0.383475 -0.381039 -0.379054 -0.372955 -0.371077 -0.368885 -0.364692 -0.355411 -0.350796 -0.347090 -0.333715 -0.328110 -0.324012 -0.322497 -0.316931 -0.312152 -0.310842 -0.299836 -0.293227 -0.272839 -0.231985 -0.228528 -0.225921 -0.218186 -0.216709 -0.187328 -0.169604 -0.167217 -0.106429 -0.040031 -0.036034 -0.029174 -0.006071 0.019881 0.029435 0.062676 0.069891 0.078414 0.083551 0.095441 0.096969 0.104197 0.106481 0.107069 0.115646 0.121639 0.132459 0.133140 0.133918 0.138956 0.142888 0.144284 0.151227 0.157360 0.158263 0.162031 0.164845 0.168012 0.171894 0.176271 0.178537 0.187287 0.194613 0.196549 0.203016 0.211903 0.213123 0.216588 0.221653 0.224321 0.230187 0.242018 0.258073 0.260034 0.264982 0.272886 0.275653 0.279379 0.280350 0.283994 0.285010 0.294778 0.301196 0.304352 0.313919 0.323518 0.327962 0.329698 0.335552 0.336122 0.340933 0.343651 0.344614 0.352084 0.354493 0.357770 0.361858 0.364962 0.369214 0.371537 0.379737 0.381932 0.387968 0.394171 0.397918 0.399045 0.405565 0.412175 0.416560 0.418887 0.421657 0.425398 0.426306 0.432247 0.441941 0.443713 0.452661 0.456011 0.464543 0.476063 0.477703 0.485281 0.495515 0.498640 0.499822 0.533607 0.541459 0.573660 0.574682 0.585246 0.593662 0.612521 0.619159 0.622940 0.631595 0.637851 0.639825 0.646521 0.656506 0.659953 0.664449 0.686174 0.689489 0.693466 0.723242 0.735127 0.750515 0.782607 0.805034 0.823909 0.831282 0.837192 0.860126 0.883760 0.890527 0.907215 0.912501 0.925430 0.925611 0.931149 0.937757 0.950974 0.953197 0.958337 0.976818 0.988695 1.000518 1.004157 1.019214 1.036772 1.043583 1.047889 1.052608 1.064604 1.088050 1.096584 1.108274 1.127385 1.133209 1.143839 1.157740 1.169890 1.182674 1.202147 1.220928 1.246138 1.263808 1.295786 1.309704 1.314544 1.369879 1.383527 1.411046 1.459255 1.474319 1.486949 1.497448 1.523051 1.567204 1.717368 22.277486 22.287895 22.394759 22.463841 22.540465 22.544315 22.555392 22.559645 22.562372 22.573470 22.612477 22.627873 22.636167 22.647909 22.672186 22.714962 22.769740 22.773748 31.470588 31.490601 31.508976 31.529315 31.605462 41.559857 29.117610 22.044636 22.046954 22.045526 22.045538 22.049601 15.959825 15.957179 15.958247 15.957956 15.957701 15.957915 15.955117 15.954532 15.958006 15.954509 15.954501 15.956322 15.955600 15.956458 15.954290 15.954816 15.954823 15.954250 2.288172 2.083011 1.996316 1.942467 1.932843 1.589651 1.558542 1.722891 1.499124 1.647226 1.617599 1.615564 1.682905 1.657764 1.611713 1.632273 1.506353 1.542921 1.504371 1.564662 1.529788 1.496572 1.286360 1.333996 1.333149 1.071790 1.420820 1.315947 1.247843 1.359839 1.285145 1.357660 1.378700 1.335257 1.369302 1.303096 1.247150 1.198308 1.229280 1.270438 1.761290 1.319430 1.267373 1.735264 1.126284 1.234351 1.571860 1.388500 1.385541 1.298475 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0.15662 0.18818 1.17444 0.81416 0.75819 0.53165 0.93957 0.84167 0.81365 0.14878 0.08517 0.13288 0.51337 0.25643 0.51422 0.26848 0.51417 0.26753 0.51342 0.25298 0.51275 0.25460 0.51815 0.28785 0.50448 0.22394 0.51370 0.26544 0.51278 0.29257 0.51279 0.25903 0.51266 0.25465 0.49922 0.20170 0.50457 0.18193 0.51560 0.27180 0.51176 0.23903 0.50947 0.21593 0.51243 0.24001 0.50982 0.21551 0.51582 0.25590 0.51554 0.25803 0.51570 0.25594 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 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 -0.306692 -0.046209 -0.177072 -0.493125 -0.109071 -0.131048 -0.399627 -0.413139 -0.398845 -0.373179 -0.623884 0.294979 0.484904 -0.323714 -0.430503 -0.348369 -0.274571 0.153743 0.179571 -0.345273 -0.299674 -0.205261 -0.202062 -0.240166 0.230198 0.217309 0.218298 0.233602 0.232654 0.194000 0.271578 0.220858 0.194650 0.228179 0.232685 0.299083 0.313495 0.212594 0.249210 0.274601 0.247558 0.274672 0.228278 0.226427 0.228360 0.00000 1.61970381e+00 9.84025851e-01 1.17656309e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1169 2.5011 2.9905 5.6699 -105.8250 -141.3254 -141.0667 3.4233 13.2323 7.8940 23.5807 -11.9197 -11.6610 3.4233 13.2323 7.8940 -93.3420 14.3581 36.3315 -31.7055 -22.3877 73.1871 -13.4450 4.8327 20.2192 -16.9488 -20314.4153 -873.5142 -606.6308 -592.7779 537.2054 -127.1579 -187.2562 55.6871 -200.4564 -4006.3610 -4004.4974 -224.7431 289.5647 58.5530 -40.4115 0 -1046.079979 8.828E-9 3.592E-6 17.5317069,-8.8620089,-8.669698,2.5451733,9.8379163,5.8689967 C01 [X(C18H21N5O1)] 1.6197038 0.9840259 1.1765631 @ 0.000003714 0.000005980 0.000003487 0.000005269 -0.000002810 -0.000001376 0.000006584 -0.000002129 0.000000993 0.000004826 0.000002534 0.000002901 0.000001710 0.000003010 0.000002891 -0.000004171 -0.000007326 -0.000006100 -0.000007760 0.000001689 0.000006007 0.000002682 0.000010335 0.000009465 0.000006336 0.000006957 0.000002130 -0.000004851 0.000005976 0.000003093 -0.000004127 0.000007171 0.000000824 -0.000007314 -0.000007292 -0.000001605 -0.000004551 -0.000002641 -0.000001547 0.000003779 0.000001643 0.000000727 0.000002544 0.000000368 0.000000601 0.000001942 -0.000001690 -0.000002298 -0.000001085 -0.000002843 -0.000002634 -0.000002565 -0.000001455 -0.000001354 0.000004621 -0.000003641 -0.000004265 -0.000003008 -0.000002390 -0.000003757 0.000001023 -0.000003448 -0.000001901 -0.000001012 -0.000003926 -0.000004502 0.000000925 -0.000004971 -0.000004853 -0.000000774 -0.000004538 -0.000004262 -0.000000231 0.000003101 0.000002587 -0.000001932 0.000003409 0.000002530 0.000000455 0.000002843 0.000002216 0.000000518 0.000002095 0.000001309 -0.000003046 0.000003000 0.000002640 -0.000002434 0.000001536 0.000001739 0.000003311 0.000001530 0.000002411 0.000001253 0.000001495 0.000002637 -0.000001154 0.000002561 0.000005100 -0.000000541 0.000003701 0.000004047 0.000000708 0.000003876 0.000005168 -0.000001178 0.000002239 -0.000000991 0.000000867 -0.000000096 -0.000000131 -0.000002476 -0.000001001 -0.000000014 0.000002246 -0.000001232 -0.000000684 -0.000001002 -0.000000961 -0.000001796 -0.000001609 -0.000003940 -0.000003271 0.000000972 -0.000003571 -0.000003662 -0.000001508 -0.000004612 -0.000005009 0.000001793 -0.000004907 -0.000004149 0.000000248 -0.000005629 -0.000005342 302.2254999999998 AuxInfo=1/0/N:11,24,22,23,20,21,14,15,16,17,7,8,9,10,13,19,18,12,4,6,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1/rA:45O1NNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s2;s3s7;s3s8;s2;s1s3s4;s4;s13;s13;s14;s15;s5s16s17;s6;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000237313 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H21N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2254999999998 0 1 AuxInfo=1/0/N:11,24,22,23,20,21,14,15,16,17,7,8,9,10,13,19,18,12,4,6,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1/rA:45O1NNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s2;s3s7;s3s8;s2;s1s3s4;s4;s13;s13;s14;s15;s5s16s17;s6;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6679.inp" -scrdir="/scratch/" chk=000237313-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237313 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 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000356 0.000073 0.092821 0.025851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.569440e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1801.4598725585 282 660 282 86 86 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 0 302.2254999999998 AuxInfo=1/0/N:11,24,22,23,20,21,14,15,16,17,7,8,9,10,13,19,18,12,4,6,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1/rA:45O1NNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s2;s3s7;s3s8;s2;s1s3s4;s4;s13;s13;s14;s15;s5s16s17;s6;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.987201 0.000000 2.337539 2.926714 0.000000 2.354810 5.129595 2.376493 0.000000 6.613166 10.728363 7.969416 5.679838 0.000000 7.636216 11.432683 8.750019 6.392236 1.312443 0.000000 4.713361 1.475110 2.493155 4.223909 9.739262 10.335372 0.000000 4.015628 1.483851 2.493032 4.802501 10.232416 11.075321 2.424005 0.000000 3.726666 2.549292 1.479285 2.897348 8.520895 9.119673 1.563364 2.920937 0.000000 2.782043 2.530522 1.484697 3.729921 9.122374 9.998997 2.903606 1.549823 2.499514 0.000000 5.882584 1.477160 3.774216 5.973885 11.652668 12.321708 2.492375 2.498786 3.242870 3.216372 0.000000 1.270607 4.285785 1.402180 1.410698 6.669354 7.529881 3.738650 3.654577 2.578600 2.470675 5.169242 0.000000 2.968604 6.508680 3.736140 1.414975 4.265862 5.019145 5.572827 6.100073 4.290949 4.997195 7.387381 2.537756 0.000000 2.890177 7.287560 4.456680 2.505791 3.724431 4.770081 6.533848 6.617308 5.331804 5.461965 8.226403 3.076495 1.422940 0.000000 4.376281 7.357392 4.770665 2.421193 3.782884 4.189421 6.232668 7.174627 4.956523 6.150185 8.173799 3.776102 1.430303 2.463044 0.000000 4.247819 8.662024 5.847165 3.764401 2.411506 3.581677 7.845629 8.008686 6.642772 6.866173 9.609657 4.476918 2.439735 1.405772 2.810074 0.000000 5.371802 8.720325 6.091728 3.718048 2.530530 2.794420 7.598414 8.473284 6.348949 7.424402 9.563853 4.987089 2.462133 2.848920 1.398276 2.452565 0.000000 5.331710 9.320221 6.562263 4.257305 1.424745 2.305613 8.332641 8.856865 7.098023 7.749054 10.230616 5.284925 2.844825 2.467333 2.444207 1.420374 1.426480 0.000000 8.906573 12.836152 10.137920 7.793251 2.309283 1.433777 11.750364 12.438482 10.544782 11.354007 13.739896 8.887344 6.403851 6.018093 5.622197 4.720532 4.228030 3.607156 0.000000 10.044241 13.695221 11.079769 8.709018 3.579016 2.409406 12.525713 13.416957 11.336579 12.366872 14.565086 9.900620 7.371236 7.178939 6.393347 5.961034 5.010886 4.714858 1.420296 0.000000 9.251619 13.503602 10.743728 8.471538 2.793581 2.535711 12.513218 12.965629 11.312854 11.852546 14.443304 9.420779 7.056839 6.399595 6.512169 5.008053 5.169135 4.218227 1.424846 2.461748 0.000000 11.333756 15.083149 12.452353 10.085630 4.760901 3.720472 13.921688 14.775417 12.738180 13.718006 15.964405 11.248988 8.730673 8.450320 7.792268 7.172092 6.403789 6.007738 2.454425 1.410743 2.838905 0.000000 10.635324 14.905575 12.150629 9.876944 4.197453 3.795829 13.906031 14.363857 12.712449 13.253221 15.849283 10.825663 8.462522 7.796052 7.884268 6.399057 6.522108 5.621568 2.447711 2.826256 1.407241 2.452849 0.000000 11.603848 15.650248 12.945890 10.613656 5.009796 4.261927 14.565910 15.217828 13.375549 14.129561 16.568621 11.670967 9.215657 8.722822 8.451005 7.361575 7.054607 6.388930 2.831879 2.446431 2.454130 1.414878 1.419054 0.000000 4.680178 2.102539 2.786558 4.222832 9.457976 10.065387 1.107638 2.693299 2.175577 3.305349 3.401895 3.786928 5.449517 6.331495 6.115018 7.592458 7.414840 8.088181 11.453220 12.239581 12.187856 13.616397 13.565757 14.234620 0.000000 5.709717 2.116358 3.439786 4.913019 10.322149 10.805825 1.105742 3.384694 2.191543 3.904313 2.645804 4.645596 6.228031 7.317343 6.687381 8.578763 8.050742 8.923995 12.228286 12.903268 13.083229 14.305843 14.463393 15.037220 1.791798 0.000000 4.697645 2.120787 3.444191 5.769722 11.127967 12.020207 3.380651 1.105087 3.925832 2.185518 2.651691 4.533667 7.041494 7.453377 8.172394 8.843818 9.454756 9.769527 13.366639 14.384201 13.835342 15.731711 15.228901 16.128171 3.697432 4.216397 0.000000 3.953580 2.110001 2.783992 4.813004 9.975114 10.840138 2.693757 1.107086 3.312077 2.174819 3.407625 3.698870 5.998213 6.416871 7.093287 7.762263 8.328417 8.638057 12.173252 13.170468 12.660963 14.507478 14.043901 14.915267 2.487143 3.703268 1.789205 0.000000 4.292038 2.903985 2.136042 3.426956 8.973170 9.523268 2.208983 3.422446 1.111341 2.864313 3.064899 3.183836 4.787662 5.873023 5.350830 7.160005 6.741763 7.555923 10.950879 11.700511 11.754412 13.105097 13.148307 13.778025 3.097483 2.489191 4.255828 4.073666 0.000000 3.995516 3.454457 2.142157 2.524099 7.862343 8.354384 2.160808 3.870874 1.104022 3.444778 4.212169 2.745185 3.778187 4.981203 4.196987 6.183888 5.577838 6.457129 9.783663 10.498444 10.633806 11.904418 12.018842 12.606559 2.413403 2.513284 4.927880 4.049152 1.793555 0.000000 2.253224 3.479377 2.095580 3.886485 8.849428 9.831841 3.871548 2.204281 3.412699 1.101691 4.215925 2.484812 4.955619 5.127219 6.252817 6.498638 7.417158 7.536734 11.131651 12.232102 11.504282 13.544302 12.888531 13.849053 4.070846 4.922400 2.576320 2.483004 3.843571 4.218245 0.000000 3.414048 2.857907 2.126569 4.223818 9.613575 10.461481 3.368253 2.196851 2.834646 1.110865 3.003016 3.086534 5.496798 6.011317 6.582032 7.398239 7.867890 8.240379 11.820445 12.810299 12.338862 14.164992 13.736920 14.596456 4.036701 4.189130 2.497693 3.097621 2.754674 3.858209 1.792539 0.000000 5.610513 2.202978 3.558072 5.645312 11.288388 11.949026 2.889032 2.892184 3.081304 3.051188 1.117189 4.885047 7.044309 7.897729 7.812880 9.268933 9.196338 9.870452 13.364350 14.186753 14.070498 15.583694 15.473701 16.188302 3.924556 3.071556 3.076440 3.926939 2.572708 4.087274 4.061543 2.500067 0.000000 6.739934 2.114509 4.505434 6.524804 12.171971 12.749320 2.723539 3.431924 3.651461 4.194060 1.104995 5.899963 7.931953 8.890994 8.568038 10.243905 9.964801 10.748642 14.178744 14.920672 14.964150 16.328354 16.363521 17.009273 3.622067 2.409997 3.654692 4.195645 3.405363 4.445871 5.232678 4.009717 1.794218 0.000000 6.397481 2.112659 4.503317 6.812005 12.466037 13.198633 3.423054 2.725246 4.218394 3.623845 1.104641 5.859686 8.211851 8.935691 9.093828 10.335943 10.470899 11.052575 14.604388 15.480528 15.245020 16.871643 16.652152 17.424458 4.186551 3.648965 2.411678 3.624252 4.075582 5.228677 4.461460 3.355950 1.792482 1.784398 0.000000 3.237761 4.934217 2.513292 1.020561 6.146695 6.683617 3.845781 4.908441 2.467052 3.971803 5.674622 2.089128 2.060235 3.374162 2.505424 4.499714 3.901824 4.732251 8.112854 8.894523 8.928278 10.295944 10.320004 10.944400 3.954101 4.340699 5.923304 5.015596 2.883015 1.837692 4.381805 4.357499 5.331459 6.076853 6.615278 0.000000 2.174147 6.956409 4.171316 2.755151 4.595858 5.732884 6.404370 6.096945 5.289641 4.926826 7.910006 2.785124 2.174348 1.090505 3.448032 2.184575 3.939271 3.461454 6.905037 8.129930 7.133833 9.355930 8.502646 9.523542 6.205650 7.299305 6.832798 5.876351 5.861580 5.149880 4.410072 5.509563 7.607269 8.676015 8.510686 3.752885 0.000000 4.880113 7.081456 4.744535 2.621109 4.686587 4.873201 5.846146 7.120980 4.598258 6.195068 7.810467 4.029028 2.189396 3.455590 1.098726 3.908780 2.163708 3.440234 6.294766 6.881227 7.317928 8.291889 8.651246 9.086381 5.804321 6.135416 8.154054 7.114643 4.899300 3.713621 6.486081 6.561545 7.449697 8.078529 8.798906 2.252559 4.351059 0.000000 4.705522 9.374631 6.573707 4.672690 2.575041 3.878508 8.661629 8.590320 7.503562 7.445401 10.346038 5.177481 3.439054 2.176046 3.904855 1.095104 3.434468 2.161989 4.757224 6.112057 4.723410 7.186861 6.048758 7.163025 8.375285 9.458327 9.351484 8.296659 8.040169 7.125345 6.936548 7.990819 10.015998 11.043651 11.002197 5.486902 2.532151 5.003580 0.000000 6.413677 9.460242 6.946242 4.599775 2.779171 2.501719 8.254486 9.334744 7.031790 8.328858 10.261601 5.936147 3.462107 3.942752 2.179394 3.437796 1.094036 2.174943 3.867469 4.368587 5.031546 5.779143 6.287760 6.607792 8.080609 8.591286 10.343574 9.205720 7.366188 6.171613 8.398579 8.738381 9.888274 10.574139 11.215739 4.601594 5.033168 2.512934 4.325658 0.000000 9.987436 13.325027 10.801742 8.435099 3.872211 2.568832 12.094091 13.161271 10.921126 12.148923 14.155182 9.706434 7.171888 7.193888 6.042330 6.108754 4.724720 4.750325 2.164642 1.095200 3.442140 2.192982 3.921057 3.449905 11.835561 12.388328 14.161053 12.948688 11.248272 10.029887 12.111409 12.569908 13.778919 14.439744 15.111112 8.498603 8.211148 6.370387 6.444961 3.897971 0.000000 8.542567 12.983260 10.194240 8.005500 2.496594 2.780062 12.077911 12.346985 10.884482 11.218137 13.940717 8.833805 6.599499 5.764493 6.268198 4.359287 5.022175 3.850005 2.173041 3.443807 1.094260 3.932884 2.190647 3.456337 11.747812 12.722340 13.171091 12.028543 11.353333 10.284151 10.791507 11.718160 13.574402 14.525226 14.690765 8.567365 6.385973 7.181637 3.891068 5.119706 4.328487 0.000000 12.219977 15.788466 13.217285 10.845012 5.720160 4.584869 14.578386 15.557398 13.410251 14.523560 16.645248 12.060633 9.526468 9.353445 8.492167 8.119959 7.130895 6.890411 3.446730 2.175773 3.934446 1.095543 3.446786 2.180940 14.282066 14.897324 16.536952 15.302608 13.749463 12.534344 14.405094 14.955549 16.264070 16.954197 17.583130 10.976831 10.295668 8.885763 8.203255 6.390968 2.531869 5.028411 0.000000 11.058731 15.494813 12.717710 10.506824 4.882049 4.698823 14.560032 14.866487 13.374982 13.745170 16.457307 11.360942 9.095011 8.292534 8.648854 6.887191 7.325638 6.293206 3.442320 3.922328 2.171431 3.443729 1.096090 2.180566 14.204470 15.172794 15.688393 14.523700 13.830471 12.734472 13.303579 14.238012 16.084999 17.022487 17.216444 11.024665 8.894763 9.481132 6.377649 7.198694 5.017144 2.528162 4.349640 0.000000 12.662539 16.740634 14.034705 11.706313 6.086358 5.357479 15.657042 16.297711 14.471074 15.208612 17.663390 12.753338 10.306384 9.788026 9.546276 8.416067 8.149540 7.475079 3.927735 3.439955 3.444318 2.181331 2.184064 1.095860 15.315899 16.126587 17.202321 15.984215 14.872583 13.700100 14.911222 15.675500 17.281638 18.104781 18.516438 12.040205 10.565385 10.173065 8.166348 7.686627 4.360469 4.362432 2.513849 2.509661 0.000000 C18H21N5O 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 0 302.2254999999998 AuxInfo=1/0/N:11,24,22,23,20,21,14,15,16,17,7,8,9,10,13,19,18,12,4,6,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1/rA:45O1NNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s2;s3s7;s3s8;s2;s1s3s4;s4;s13;s13;s14;s15;s5s16s17;s6;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2047719 0.0576164 0.0555275 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= 17391 NPrTT= 88977 LenC2= 12362 LenP2D= 38569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.26D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 257 258 258 258 258 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1045.69507731715 -1045.67481864421 0.020258672936 -1043.59501880583 2.079799838380 -1045.86163384677 -2.266615040935 -1045.97553012651 -0.113896279740 -1046.05873978685 -0.083209660341 -1046.07763694084 -0.018897153997 -1046.07961141248 -0.001974471636 -1046.07975793301 -0.000146520535 -1046.07982109788 -0.000063164863 -1046.07983051449 -0.000009416613 -1046.07991139739 -0.000080882899 -1046.07980202347 0.000109373921 -1046.07992905460 -0.000127031131 -1046.07993239888 -0.000003344278 -1046.07993350342 -0.000001104541 -1046.07993388904 -0.000000385623 -1046.07993390940 -0.000000020359 -1046.07993391147 -0.000000002066 -1046.07993391198 -0.000000000509 -1046.07993391203 -0.000000000055 -1046.07993391 21 1.040927373408e+03 -6.037823916451e+03 2.149356736573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 2.51D+03 4.05D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 6.15D+02 5.29D+00. 135 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 2.15D+00 1.16D-01. 135 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.42D-03 2.61D-03. 97 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 2.93D-07 4.40D-05. 10 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.88D-11 2.92D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.91D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 649 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 625.380 9.418 218.213 -12.581 6.519 116.102 1077.538 44.815 470.982 -29.185 20.025 185.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5212.500S 2018-01-10T07:20:10.000+01:00 -18.73357 -14.04910 -14.03920 -14.02793 -14.02502 -14.00264 -10.03359 -9.96456 -9.95766 -9.94032 -9.93446 -9.93123 -9.92980 -9.92802 -9.92472 -9.91615 -9.90937 -9.90885 -9.90723 -9.90718 -9.90717 -9.90518 -9.90210 -9.90052 -0.96604 -0.92867 -0.87995 -0.86979 -0.83731 -0.78700 -0.76986 -0.72167 -0.71335 -0.68452 -0.68157 -0.67462 -0.66304 -0.63069 -0.61364 -0.59831 -0.57525 -0.55865 -0.54600 -0.53685 -0.52082 -0.50745 -0.50113 -0.48035 -0.46466 -0.44034 -0.43493 -0.43107 -0.42996 -0.41910 -0.41579 -0.40885 -0.39900 -0.39306 -0.38348 -0.38104 -0.37905 -0.37295 -0.37108 -0.36889 -0.36469 -0.35541 -0.35079 -0.34709 -0.33372 -0.32811 -0.32401 -0.32249 -0.31693 -0.31216 -0.31084 -0.29984 -0.29323 -0.27284 -0.23199 -0.22853 -0.22592 -0.21819 -0.21671 -0.18733 -0.16961 -0.16721 -0.10643 -0.04004 -0.03604 -0.02918 -0.00608 0.01988 0.02944 0.06271 0.06991 0.07840 0.08356 0.09544 0.09696 0.10420 0.10647 0.10707 0.11565 0.12165 0.13246 0.13314 0.13392 0.13895 0.14290 0.14428 0.15122 0.15736 0.15826 0.16203 0.16484 0.16801 0.17189 0.17628 0.17854 0.18728 0.19461 0.19655 0.20302 0.21188 0.21312 0.21658 0.22164 0.22431 0.23018 0.24200 0.25806 0.26005 0.26499 0.27288 0.27562 0.27938 0.28033 0.28400 0.28501 0.29478 0.30120 0.30436 0.31388 0.32353 0.32795 0.32969 0.33554 0.33612 0.34093 0.34366 0.34461 0.35209 0.35449 0.35776 0.36187 0.36494 0.36920 0.37154 0.37974 0.38193 0.38796 0.39416 0.39787 0.39904 0.40557 0.41217 0.41656 0.41882 0.42163 0.42538 0.42632 0.43225 0.44195 0.44371 0.45265 0.45602 0.46455 0.47608 0.47769 0.48529 0.49552 0.49868 0.49984 0.53362 0.54148 0.57366 0.57470 0.58526 0.59366 0.61254 0.61917 0.62295 0.63160 0.63785 0.63982 0.64653 0.65652 0.65995 0.66443 0.68618 0.68949 0.69346 0.72324 0.73511 0.75058 0.78259 0.80502 0.82391 0.83130 0.83721 0.86013 0.88375 0.89052 0.90721 0.91250 0.92543 0.92563 0.93114 0.93775 0.95097 0.95320 0.95833 0.97682 0.98869 1.00052 1.00415 1.01921 1.03676 1.04359 1.04789 1.05258 1.06457 1.08805 1.09660 1.10827 1.12737 1.13319 1.14385 1.15774 1.16987 1.18265 1.20212 1.22090 1.24614 1.26379 1.29578 1.30968 1.31450 1.36986 1.38351 1.41107 1.45925 1.47432 1.48694 1.49745 1.52308 1.56720 1.71737 22.27748 22.28788 22.39475 22.46385 22.54046 22.54432 22.55538 22.55965 22.56236 22.57346 22.61249 22.62786 22.63616 22.64792 22.67218 22.71495 22.76973 22.77373 31.47059 31.49060 31.50899 31.52932 31.60546 41.55986 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 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 -0.306742 -0.046208 -0.177305 -0.493132 -0.109077 -0.131057 -0.399622 -0.412922 -0.398653 -0.372806 -0.623990 0.295098 0.484830 -0.323656 -0.430496 -0.348408 -0.274479 0.153676 0.179575 -0.345300 -0.299649 -0.205208 -0.202092 -0.240188 0.230189 0.217263 0.218221 0.233487 0.232597 0.193983 0.271485 0.220737 0.194627 0.228178 0.232721 0.299070 0.313507 0.212596 0.249239 0.274591 0.247579 0.274657 0.228255 0.226445 0.228383 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N N N C C C C C C C C C C C C C C C C C C -0.306742 -0.046208 -0.177305 -0.194062 -0.109077 -0.131057 0.047830 0.038786 0.027927 0.119417 0.031536 0.295098 0.484830 -0.010149 -0.217900 -0.099170 0.000113 0.153676 0.179575 -0.097721 -0.024992 0.023048 0.024353 -0.011806 0.00000 1.62835492e+00 -1.47348200e+00 -3.90992822e-01 6.25379512e+02 9.41813807e+00 2.18213329e+02 -1.25808445e+01 6.51908978e+00 1.16102341e+02 -27.7167 -0.9281 -0.0011 0.0012 0.0018 4.2108 12.0727 16.6275 32.5874 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 -19.7843 15.3146 31.6145 35.9567 41.8561 70.5702 84.6001 96.7291 119.1256 134.7806 164.8451 173.0913 197.4947 206.8568 225.5668 272.5845 291.5577 318.4807 320.6526 360.6037 380.8065 407.3011 409.9006 414.5488 423.8698 442.4214 463.0334 499.4181 515.7337 537.9557 548.2977 554.7311 576.4056 609.0504 620.6253 636.4018 660.3198 692.8020 696.0914 741.3173 749.3697 782.0261 789.5826 816.6175 821.8465 830.6441 847.3599 852.6849 873.5373 900.0280 904.5578 939.4321 948.4363 977.4542 985.2885 986.0462 994.0630 996.2743 998.0736 1000.2051 1014.6115 1020.6813 1037.5294 1052.3322 1062.9121 1074.3120 1111.1682 1115.9112 1138.8707 1141.2049 1155.9030 1158.0899 1169.1874 1187.1293 1193.6858 1219.0789 1234.1477 1239.6685 1265.9326 1290.9118 1295.4912 1304.4563 1327.1027 1333.6173 1340.0073 1345.7581 1351.8307 1360.3334 1368.7061 1386.7961 1390.3291 1428.5193 1434.2010 1439.7873 1442.9435 1451.5587 1451.8500 1460.3936 1464.3627 1475.9396 1483.2017 1490.2144 1507.5992 1578.7030 1582.7500 1602.0541 1609.7744 1620.0869 2876.0829 2945.0543 2956.6061 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