Gaussian 09 GINC-KIMIK2069 CBGUSER 000285598 EM64L-G09RevD.01 28-Mar-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 202.14789999999994 0 1 AuxInfo=1/0/N:13,15,10,11,12,14,6,7,8,9,16,5,4,2,3,1/E:(3,4)(7,8)/CRV:10.3,11.3,14.2,16.1/rA:37O1N2NNCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s5;s6;s7;s8;s10s11;s9;s12s14;s1s3s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29750.inp" -scrdir="/scratch/" chk=000285598.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 000285598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 14 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 3 9 16 35 16 36 37 6 7 8 9 10 17 18 11 19 20 12 21 22 14 13 23 24 13 25 26 15 27 28 29 30 15 31 32 33 34 1.2107 1.3828 1.299 1.4356 1.0308 1.4262 1.016 1.0089 1.5504 1.5494 1.5567 1.5388 1.5343 1.1065 1.1083 1.533 1.1056 1.1073 1.5329 1.1081 1.1058 1.514 1.5326 1.1057 1.1121 1.534 1.1076 1.1052 1.5341 1.107 1.1071 1.1059 1.106 1.5349 1.1058 1.1116 1.1079 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 16 16 16 36 6 6 6 7 7 8 5 5 5 10 10 17 5 5 5 11 11 19 5 5 5 12 12 21 2 2 5 6 6 6 13 13 23 7 7 7 13 13 25 8 8 8 15 15 27 10 10 10 11 11 29 9 9 9 15 15 31 12 12 12 14 14 33 1 1 3 2 3 3 3 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 9 16 35 35 36 37 37 7 8 9 8 9 9 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 5 14 14 13 23 24 23 24 24 13 25 26 25 26 26 15 27 28 27 28 28 11 29 30 29 30 30 15 31 32 31 32 32 14 33 34 33 34 34 3 4 4 121.6658 114.8702 119.9309 118.2863 114.5202 119.9863 112.6456 109.2741 107.7198 113.5476 110.3495 109.6023 106.2853 113.7481 108.7944 109.6767 109.1281 108.7907 106.4465 112.2011 110.5384 108.6893 109.9472 109.4255 105.8256 113.5088 108.7502 109.4507 109.3822 109.6134 105.8477 118.1618 126.9812 114.8138 112.0961 109.4404 109.6567 110.1347 109.8946 105.4003 110.8625 109.9469 109.9064 109.5264 110.1753 106.3206 111.5018 109.5739 110.0317 109.7895 109.9659 105.8197 110.5724 109.8525 110.1115 110.0219 110.0072 106.1834 109.8126 112.4599 108.8999 110.0344 110.1178 105.4208 110.8307 109.8281 110.2085 109.6397 109.9891 106.2397 126.6466 121.0915 112.2556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 3 3 2 2 35 35 36 36 37 37 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 5 5 5 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 3 3 9 9 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 35 5 14 1 4 1 4 1 3 1 3 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 2 14 2 14 2 14 13 23 24 13 23 24 13 23 24 13 25 26 13 25 26 13 25 26 15 27 28 15 27 28 15 27 28 15 31 32 15 31 32 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 14 33 34 14 33 34 14 33 34 12 33 34 12 33 34 12 33 34 -159.9798 -9.5693 -174.7719 2.7015 0.1169 179.2085 -150.8082 28.2833 -12.2329 168.6183 -150.9805 29.8707 51.5093 -70.3536 173.5866 171.4085 49.5456 -66.5142 -71.1803 166.9569 50.8971 -54.3459 -177.465 66.8028 -172.6138 64.2672 -51.4651 70.67 -52.4491 -168.1813 176.009 54.0135 -61.1829 -64.7751 173.2294 58.0331 53.9842 -68.0113 176.7924 2.8441 -174.9324 -119.6643 62.5591 121.0864 -56.6901 -52.5772 -175.0749 69.7671 69.1005 -53.3971 -168.5551 -175.1432 62.3592 -52.7988 58.4616 -62.7924 -179.4953 -178.0872 60.6588 -56.0441 -62.2627 176.4832 59.7803 -55.393 -177.1478 66.9012 66.2505 -55.5044 -171.4553 -178.1115 60.1337 -55.8173 -118.5924 4.2931 120.7589 58.9536 -178.1609 -61.6951 54.1216 175.7441 -67.6549 176.2241 -62.1534 54.4476 -68.0874 53.5352 170.1361 -57.1162 -178.6387 64.7217 64.3853 -57.1373 -173.7768 -179.002 59.4754 -57.1641 54.2787 -67.0177 176.2701 175.9086 54.6123 -62.0999 -68.0533 170.6503 53.9381 -55.105 66.3022 -177.2247 -179.4104 -58.0031 58.4699 64.8046 -173.7881 -57.3151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47985 LenC2= 8952 LenP2D= 29745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.29D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00460 0.00479 0.00512 0.00554 0.00587 0.00735 0.01150 0.01289 0.01380 0.01490 0.01628 0.01792 0.02180 0.02414 0.02724 0.03596 0.03676 0.03807 0.03881 0.04159 0.04299 0.04615 0.04708 0.04743 0.04800 0.04911 0.05175 0.05387 0.05441 0.05476 0.05555 0.05863 0.06099 0.06226 0.07102 0.07888 0.07972 0.07996 0.08022 0.08079 0.08162 0.08233 0.08445 0.08606 0.08681 0.08738 0.08960 0.09870 0.11057 0.12020 0.12127 0.12234 0.13259 0.14601 0.15139 0.15754 0.15898 0.16166 0.17150 0.19606 0.21050 0.21957 0.24794 0.25479 0.25960 0.26191 0.26747 0.26864 0.27050 0.27777 0.28374 0.28420 0.28629 0.28837 0.29157 0.29788 0.31418 0.32037 0.32581 0.32786 0.32810 0.32829 0.32863 0.32892 0.32922 0.32933 0.32995 0.33027 0.33045 0.33048 0.33052 0.33097 0.33117 0.33294 0.33374 0.34396 0.40852 0.42205 0.43061 0.45301 0.47422 0.49089 0.68573 0.88885 RFO step: Lambda=-9.21133438D-08. 1 2 0.00080653 0.00000029 0.00000170 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.37643 2.62069 2.48663 2.67264 1.94282 2.64536 1.92113 1.92364 2.94820 2.96458 2.96494 2.91131 2.92439 2.10111 2.09037 2.92062 2.09190 2.09889 2.91984 2.09756 2.09426 2.88753 2.92139 2.09390 2.08594 2.92132 2.09552 2.09394 2.91854 2.09240 2.09450 2.09265 2.09982 2.93888 2.09288 2.09374 2.09458 2.09220 2.10473 2.07412 2.12385 2.08357 2.03069 2.16894 2.07719 1.89329 1.88280 1.97332 1.91749 1.92506 1.87110 2.01404 1.86405 1.90314 1.90168 1.90427 1.87143 1.97043 1.93715 1.87427 1.92246 1.89872 1.85619 1.99884 1.88488 1.88984 1.90220 1.91953 1.86358 2.05022 2.20589 2.02604 1.95427 1.90151 1.89896 1.91876 1.92047 1.86766 1.93462 1.91537 1.91157 1.90538 1.92839 1.86729 1.93950 1.91366 1.92317 1.91767 1.90928 1.85887 1.93224 1.92174 1.91742 1.92535 1.90042 1.86538 1.92954 1.97110 1.90732 1.90832 1.89817 1.84647 1.93076 1.90986 1.93081 1.90322 1.91503 1.87307 2.17942 2.14166 1.96202 -3.06066 0.01891 -3.11535 -0.02476 0.09251 -3.06251 -2.98851 0.13965 0.02448 -3.10402 -2.99460 0.16009 0.87116 -1.24534 3.02093 2.94742 0.83092 -1.18599 -1.26983 2.89685 0.87994 -0.92947 -3.09774 1.16336 -2.98374 1.13118 -0.89091 1.24052 -0.92776 -2.94985 3.03220 0.90958 -1.10227 -1.19020 2.97036 0.95850 0.90189 -1.22074 3.05059 0.10458 -2.99131 -2.01864 1.16867 2.17730 -0.91858 -0.89603 -3.02221 1.23055 1.20001 -0.92617 -2.95659 -3.04520 1.11180 -0.91862 1.02460 -1.08136 -3.12635 -3.08229 1.09494 -0.95004 -1.05411 3.12311 1.07813 -0.96488 -3.08827 1.15436 1.14823 -0.97515 -3.01571 -3.09751 1.06229 -0.97827 -2.11449 0.02995 2.08005 0.97672 3.12116 -1.11193 0.92673 3.06043 -1.17286 3.04299 -1.10650 0.94340 -1.18748 0.94623 2.99612 -0.99712 -3.12871 1.11258 1.11475 -1.01685 -3.05874 -3.11952 1.03207 -1.00982 0.95701 -1.14023 3.08282 3.07805 0.98081 -1.07932 -1.17034 3.01561 0.95547 -0.95201 1.14920 -3.08708 -3.13258 -1.03137 1.01554 1.14213 -3.03985 -0.99293 -0.00008 0.00002 -0.00004 0.00002 0.00000 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00012 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00048 -0.00019 -0.00026 -0.00017 -0.00018 -0.00026 -0.00016 -0.00010 -0.00017 -0.00008 0.00007 0.00008 0.00010 0.00014 0.00016 0.00017 0.00002 0.00004 0.00005 0.00035 0.00028 0.00038 0.00027 0.00020 0.00030 0.00029 0.00022 0.00031 0.00078 0.00087 0.00100 0.00077 0.00085 0.00098 -0.00007 -0.00003 -0.00007 0.00001 0.00005 0.00001 -0.00006 -0.00001 -0.00006 0.00018 0.00014 0.00018 0.00015 0.00012 0.00016 0.00013 0.00009 0.00013 -0.00008 -0.00005 -0.00016 0.00001 0.00005 -0.00006 -0.00012 -0.00008 -0.00019 -0.00036 -0.00032 -0.00032 -0.00038 -0.00034 -0.00034 -0.00047 -0.00043 -0.00043 -0.00003 0.00009 -0.00001 0.00001 0.00000 0.00014 -0.00003 0.00000 0.00002 -0.00006 0.00017 0.00007 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00018 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00018 -0.00001 -0.00005 0.00000 -0.00001 -0.00041 0.00005 -0.00007 0.00006 0.00022 -0.00020 0.00004 -0.00008 -0.00004 0.00001 0.00005 0.00022 -0.00017 -0.00010 0.00004 0.00003 0.00002 -0.00002 0.00005 -0.00002 0.00010 0.00005 -0.00002 -0.00005 -0.00006 0.00005 -0.00008 0.00000 -0.00001 0.00003 0.00001 0.00010 -0.00017 0.00005 0.00004 0.00003 -0.00004 0.00002 0.00003 -0.00007 -0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00002 0.00012 0.00000 -0.00001 -0.00002 -0.00003 -0.00006 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00026 0.00003 0.00010 0.00016 -0.00007 0.00006 -0.00008 0.00009 0.00003 -0.00003 -0.00004 0.00004 -0.00001 -0.00005 0.00006 0.00020 0.00079 0.00034 0.00000 0.00049 0.00033 -0.00008 -0.00024 0.00036 0.00052 -0.00012 0.00004 0.00027 0.00028 0.00019 0.00026 0.00027 0.00018 0.00003 0.00004 -0.00005 -0.00029 -0.00033 -0.00034 -0.00023 -0.00026 -0.00027 -0.00018 -0.00022 -0.00023 -0.00033 -0.00029 -0.00026 -0.00042 -0.00038 -0.00035 -0.00022 -0.00019 -0.00015 -0.00056 -0.00025 -0.00063 -0.00032 -0.00071 -0.00040 -0.00010 -0.00016 -0.00007 -0.00011 -0.00017 -0.00008 -0.00005 -0.00011 -0.00002 0.00009 0.00009 0.00010 0.00019 0.00019 0.00020 0.00007 0.00008 0.00009 0.00030 0.00025 0.00033 0.00023 0.00017 0.00025 0.00024 0.00019 0.00027 0.00101 0.00104 0.00120 0.00068 0.00071 0.00087 -0.00008 -0.00004 -0.00007 -0.00001 0.00003 0.00000 -0.00008 -0.00004 -0.00006 0.00014 0.00011 0.00014 0.00012 0.00009 0.00012 0.00010 0.00007 0.00010 -0.00003 0.00000 -0.00012 0.00003 0.00007 -0.00005 -0.00007 -0.00004 -0.00015 -0.00034 -0.00030 -0.00029 -0.00030 -0.00027 -0.00026 -0.00042 -0.00038 -0.00038 2.37640 2.62078 2.48662 2.67265 1.94282 2.64550 1.92111 1.92363 2.94821 2.96452 2.96512 2.91139 2.92442 2.10109 2.09035 2.92065 2.09189 2.09888 2.91987 2.09755 2.09426 2.88735 2.92140 2.09390 2.08595 2.92131 2.09553 2.09394 2.91855 2.09241 2.09449 2.09266 2.09982 2.93906 2.09287 2.09369 2.09459 2.09219 2.10432 2.07417 2.12378 2.08362 2.03091 2.16874 2.07723 1.89321 1.88276 1.97333 1.91754 1.92528 1.87093 2.01393 1.86409 1.90317 1.90170 1.90425 1.87148 1.97042 1.93725 1.87432 1.92244 1.89867 1.85613 1.99889 1.88480 1.88984 1.90219 1.91956 1.86359 2.05032 2.20572 2.02610 1.95431 1.90154 1.89892 1.91877 1.92050 1.86759 1.93459 1.91536 1.91161 1.90540 1.92839 1.86726 1.93962 1.91366 1.92315 1.91765 1.90925 1.85881 1.93226 1.92174 1.91742 1.92537 1.90041 1.86536 1.92928 1.97113 1.90742 1.90848 1.89810 1.84653 1.93068 1.90995 1.93083 1.90318 1.91499 1.87311 2.17942 2.14160 1.96208 -3.06045 0.01970 -3.11501 -0.02476 0.09300 -3.06218 -2.98859 0.13941 0.02484 -3.10350 -2.99471 0.16013 0.87143 -1.24507 3.02112 2.94769 0.83119 -1.18580 -1.26980 2.89689 0.87990 -0.92976 -3.09807 1.16302 -2.98397 1.13091 -0.89119 1.24033 -0.92797 -2.95007 3.03188 0.90929 -1.10253 -1.19062 2.96998 0.95816 0.90167 -1.22092 3.05044 0.10402 -2.99155 -2.01926 1.16835 2.17659 -0.91898 -0.89613 -3.02237 1.23048 1.19990 -0.92634 -2.95667 -3.04525 1.11169 -0.91864 1.02468 -1.08127 -3.12624 -3.08210 1.09513 -0.94984 -1.05404 3.12319 1.07822 -0.96458 -3.08802 1.15469 1.14846 -0.97498 -3.01545 -3.09727 1.06248 -0.97800 -2.11348 0.03099 2.08125 0.97739 3.12187 -1.11106 0.92665 3.06039 -1.17293 3.04298 -1.10647 0.94340 -1.18755 0.94619 2.99606 -0.99698 -3.12861 1.11271 1.11487 -1.01676 -3.05862 -3.11942 1.03214 -1.00972 0.95698 -1.14023 3.08270 3.07809 0.98088 -1.07937 -1.17041 3.01557 0.95532 -0.95235 1.14890 -3.08737 -3.13289 -1.03164 1.01528 1.14170 -3.04023 -0.99331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000015 0.003794 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.326567e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 3 9 16 35 16 36 37 6 7 8 9 10 17 18 11 19 20 12 21 22 14 13 23 24 13 25 26 15 27 28 29 30 15 31 32 33 34 1.2576 1.3868 1.3159 1.4143 1.0281 1.3999 1.0166 1.0179 1.5601 1.5688 1.569 1.5406 1.5475 1.1119 1.1062 1.5455 1.107 1.1107 1.5451 1.11 1.1082 1.528 1.5459 1.108 1.1038 1.5459 1.1089 1.1081 1.5444 1.1073 1.1084 1.1074 1.1112 1.5552 1.1075 1.108 1.1084 1.1071 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 16 16 16 36 6 6 6 7 7 8 5 5 5 10 10 17 5 5 5 11 11 19 5 5 5 12 12 21 2 2 5 6 6 6 13 13 23 7 7 7 13 13 25 8 8 8 15 15 27 10 10 10 11 11 29 9 9 9 15 15 31 12 12 12 14 14 33 1 1 3 2 3 3 3 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 9 16 35 35 36 37 37 7 8 9 8 9 9 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 5 14 14 13 23 24 23 24 24 13 25 26 25 26 26 15 27 28 27 28 28 11 29 30 29 30 30 15 31 32 31 32 32 14 33 34 33 34 34 3 4 4 120.5924 118.8384 121.6876 119.3797 116.3499 124.2712 119.0145 108.4775 107.8767 113.0628 109.8641 110.2976 107.2064 115.3957 106.8021 109.0418 108.9585 109.1064 107.2252 112.8975 110.9907 107.388 110.149 108.7889 106.3516 114.5253 107.9959 108.2797 108.988 109.9812 106.7753 117.4689 126.3881 116.0838 111.9715 108.9486 108.8025 109.9368 110.0347 107.0093 110.8454 109.7426 109.5248 109.1704 110.4886 106.9877 111.1251 109.6445 110.1894 109.8743 109.3939 106.5053 110.709 110.1076 109.8602 110.3144 108.8863 106.8786 110.5547 112.9359 109.2814 109.3386 108.7574 105.7952 110.6242 109.4268 110.6271 109.0462 109.7233 107.3192 124.8718 122.7078 112.4157 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 3 3 2 2 35 35 36 36 37 37 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 5 5 5 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 31 31 31 32 32 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 3 3 9 9 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 35 5 14 1 4 1 4 1 3 1 3 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 2 14 2 14 2 14 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.14789999999994 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0.81394 0.75601 0.42222 0.89315 0.84889 0.81719 -0.04988 0.14701 0.18243 1.17425 0.81422 0.71891 0.64442 0.91807 0.87318 0.88198 0.18755 0.11572 0.10762 1.17427 0.81420 0.72202 0.63359 0.91847 0.85857 0.88958 0.18822 0.05307 0.15076 1.17426 0.81422 0.72103 0.63461 0.87404 0.89184 0.90281 0.11524 0.13943 0.15457 1.17429 0.81426 0.72386 0.61495 0.89717 0.88875 0.87670 0.16239 0.13974 0.09733 1.17421 0.81414 0.71898 0.66210 0.91889 0.87382 0.89964 0.22497 0.08265 0.17369 1.17429 0.81425 0.72511 0.61486 0.88353 0.87712 0.89933 0.10661 0.12293 0.16346 1.17450 0.81449 0.79962 0.12987 0.84847 0.86332 0.78236 0.10995 0.08277 0.14806 0.51584 0.29566 0.51187 0.27375 0.51991 0.28479 0.51451 0.27796 0.51379 0.27208 0.51562 0.27209 0.51666 0.30143 0.50698 0.21839 0.51428 0.27789 0.51637 0.29367 0.51457 0.27875 0.51572 0.27699 0.51625 0.28108 0.51596 0.30340 0.51917 0.29276 0.50926 0.25248 0.51345 0.27883 0.51586 0.27141 0.49457 0.24048 0.49382 0.18198 0.50290 0.20579 0.9328 4.8877 -1.3604 5.1585 -80.1586 -102.3258 -98.4976 7.7717 -2.1962 -0.7887 13.5020 -8.6651 -4.8369 7.7717 -2.1962 -0.7887 142.8003 25.1671 23.8358 -3.1579 15.3071 6.4863 2.0445 4.1716 3.3273 -1.3293 -2156.5480 -1929.7968 -549.6309 136.2919 69.8578 197.1221 -7.6964 98.7699 -18.5840 -813.3763 -605.0058 -398.8790 -11.8262 14.3042 58.9118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:13,15,10,11,12,14,6,7,8,9,16,5,4,2,3,1/E:(3,4)(7,8)/CRV:10.3,11.3,14.2,16.1/rA:37O1N2NNCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s5;s6;s7;s8;s10s11;s9;s12s14;s1s3s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810093 0.000000 2.369691 1.386809 0.000000 2.333141 3.624029 2.338754 0.000000 5.051034 2.444412 3.744516 6.054217 0.000000 4.701366 2.775009 4.148905 6.233515 1.560118 0.000000 5.971000 3.501630 4.689782 6.961548 1.568787 2.538984 0.000000 6.172126 3.524932 4.669983 6.945523 1.568980 2.529519 2.568173 0.000000 4.120616 1.315869 2.347806 4.686323 1.540601 2.586607 2.551736 2.503042 0.000000 4.298765 3.086225 4.317660 6.142807 2.626715 1.547520 2.982146 3.949680 3.283660 0.000000 5.583075 3.670186 4.745782 6.785550 2.595475 2.965770 1.545527 3.957484 3.177287 2.543600 0.000000 6.932975 4.163870 5.014794 7.235894 2.619477 3.944892 3.184078 1.545113 2.946865 5.231715 4.653536 0.000000 5.373354 3.975969 5.151926 7.036150 3.054374 2.564157 2.545358 4.415964 3.847581 1.545932 1.545894 5.494893 0.000000 5.149022 2.540081 2.928530 5.061159 2.603532 3.976456 3.172839 2.965964 1.528017 4.731546 3.996616 2.548709 5.034248 0.000000 6.242346 3.603848 4.064036 6.108830 3.057732 4.435404 3.793793 2.548079 2.534191 5.559752 5.002293 1.544426 5.952152 1.555188 0.000000 1.257554 2.411550 1.414299 1.399863 4.850110 4.886309 5.789254 5.856647 3.621555 4.753744 5.588550 6.357969 5.714306 4.340948 5.445562 0.000000 5.750627 3.857084 5.232042 7.323773 2.161723 1.111859 2.827077 2.608451 3.499302 2.179231 3.416741 4.114599 2.873062 4.734060 4.938502 5.979604 0.000000 4.239040 2.616057 3.862627 5.777195 2.187163 1.106175 3.499153 2.814887 2.754450 2.176944 3.950344 4.212999 3.510146 4.165718 4.509021 4.460106 1.785575 0.000000 6.485841 3.893529 4.881178 7.136558 2.220514 3.516223 1.106985 2.861776 2.759318 4.011534 2.189232 2.896199 3.507130 2.802428 3.384717 6.107618 3.831209 4.364521 0.000000 6.846934 4.426913 5.689207 7.974206 2.176266 2.794056 1.110686 2.694031 3.485412 3.337609 2.174407 3.424967 2.776859 4.088127 4.402449 6.757767 2.626108 3.816761 1.775199 0.000000 5.926376 3.515614 4.574138 6.702713 2.184001 2.666457 3.512679 1.109983 2.796484 4.186059 4.749140 2.176117 4.982738 3.385659 2.828900 5.644533 2.782545 2.497662 3.894250 3.670519 0.000000 6.990231 4.438270 5.670477 7.952242 2.186471 2.763918 2.738672 1.108235 3.462002 4.145278 4.139590 2.187652 4.441040 3.969273 3.508665 6.799287 2.379570 3.218801 3.143165 2.394624 1.780540 0.000000 4.656255 3.944256 5.109237 6.725595 3.557455 2.176280 3.960470 4.688580 4.277727 1.108046 3.503819 6.088804 2.187660 5.762549 6.496623 5.332282 2.454782 2.523961 5.031587 4.115529 4.775021 4.742094 0.000000 3.264567 2.473983 3.503417 5.141981 2.951673 2.171265 3.447406 4.382223 3.055546 1.103832 2.854704 5.517853 2.185766 4.508672 5.537988 3.763982 3.079890 2.447560 4.321889 4.070082 4.529826 4.813060 1.778141 0.000000 4.868367 3.141292 3.987212 5.890738 2.857106 3.339910 2.185446 4.330266 2.858986 2.808819 1.108902 4.879556 2.178371 3.610637 4.878030 4.779386 4.060928 4.129838 2.544043 3.094856 5.022795 4.758295 3.834677 2.672148 0.000000 6.550642 4.708796 5.695323 7.669771 3.546729 3.985654 2.182013 4.743555 4.139766 3.510282 1.108066 5.265590 2.194707 4.717821 5.689341 6.537084 4.269860 5.013766 2.486993 2.515303 5.641726 4.791421 4.353471 3.858327 1.781984 0.000000 7.777137 5.081271 5.881294 8.018678 3.563095 4.707152 4.171565 2.182586 3.945228 6.105282 5.680585 1.107251 6.433675 3.510297 2.184939 7.194599 4.712098 4.856554 3.905250 4.224358 2.480430 2.527145 6.871046 6.449785 5.967550 6.263140 0.000000 7.496278 4.686199 5.554490 7.810425 2.927314 4.348145 2.903034 2.190413 3.380830 5.460947 4.373831 1.108360 5.408170 2.842182 2.179574 6.925794 4.449145 4.848941 2.330196 3.050692 3.096567 2.505183 6.372777 5.809983 4.684464 4.771312 1.775328 0.000000 5.447230 4.551677 5.560453 7.191061 4.062112 3.520515 3.509468 5.487506 4.629127 2.189355 2.191968 6.521720 1.107382 5.796781 6.861558 5.916202 3.881063 4.341682 4.354574 3.791537 6.021282 5.547903 2.550846 2.491524 2.509145 2.534529 7.492516 6.404195 0.000000 6.355725 4.846129 6.105588 8.063098 3.453904 2.872544 2.806739 4.543309 4.559341 2.189017 2.176364 5.683499 1.111179 5.689574 6.399398 6.719241 2.736980 3.881442 3.793373 2.577846 5.152457 4.291449 2.488954 3.099946 3.090124 2.506265 6.516524 5.526699 1.782009 0.000000 4.919829 2.740713 2.562041 4.360774 3.568000 4.789006 4.165204 3.979488 2.209157 5.401368 4.763641 3.504732 5.779770 1.107505 2.187671 3.913597 5.649862 4.831062 3.779397 5.140273 4.225927 5.024744 6.413773 4.974503 4.164125 5.471148 4.346272 3.836481 6.420687 6.548126 0.000000 5.786996 3.232499 3.663888 5.740338 2.887515 4.355859 2.862937 3.374125 2.163441 4.937476 3.605065 2.821105 4.892343 1.107958 2.180444 5.027886 5.031445 4.786619 2.179226 3.787105 4.063228 4.196234 6.025060 4.791314 3.241080 4.104685 3.835437 2.664275 5.604391 5.509623 1.766962 0.000000 5.992426 3.588444 3.913424 5.779784 3.453582 4.573945 4.520954 2.830716 2.817264 5.781514 5.679106 2.180034 6.431873 2.184541 1.108406 5.186669 5.105771 4.375661 4.306223 5.109167 2.659873 3.841018 6.620124 5.691390 5.514060 6.484755 2.491516 3.091528 7.338850 6.904945 2.506005 3.090741 0.000000 7.084511 4.535019 4.795584 6.664337 4.062995 5.501700 4.556168 3.512727 3.491235 6.575480 5.745441 2.194485 6.841734 2.192379 1.107144 6.176123 5.973497 5.614341 3.924390 5.138854 3.843429 4.355486 7.545421 6.528721 5.578076 6.299387 2.545529 2.493502 7.720329 7.281042 2.509904 2.492791 1.784649 0.000000 3.263647 2.116153 1.028096 2.489138 4.138163 4.840403 4.976679 4.890297 2.609379 5.133134 5.162520 4.911982 5.811791 2.601358 3.721005 2.117524 5.882529 4.622383 4.940252 6.011485 4.860513 5.950129 6.003371 4.386146 4.362056 6.019764 5.747538 5.406955 6.253049 6.747920 1.887055 3.319396 3.610809 4.253464 0.000000 2.535008 4.453060 3.260944 1.016620 6.897427 6.922950 7.797240 7.833611 5.596287 6.697100 7.505665 8.203822 7.624242 6.058276 7.108616 2.063117 8.005281 6.422488 8.033143 8.794095 7.549045 8.811166 7.164621 5.652692 6.602038 8.380234 8.980947 8.787867 7.671875 8.662205 5.373711 6.717767 6.748477 7.677225 3.499939 0.000000 3.259554 3.938460 2.560776 1.017944 6.265234 6.660807 7.164330 7.011543 4.796398 6.735509 7.134976 7.088081 7.565970 4.863909 5.814221 2.144918 7.737234 6.224653 7.195830 8.198103 6.782745 8.071165 7.409130 5.793245 6.230498 7.985307 7.818898 7.659984 7.801200 8.576704 4.004278 5.552328 5.465226 6.225594 2.293697 1.753171 0.000000 0.6607687 0.3919708 0.2859587 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= 199 199 199 199 199 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 9591 NPrTT= 47985 LenC2= 8932 LenP2D= 29589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.33D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -707.971922628743 -707.897002644037 0.074919984706 -708.269677594008 -0.372674949971 -708.270869617750 -0.001192023743 -708.365891379354 -0.095021761604 -708.401184706436 -0.035293327081 -708.401459272218 -0.000274565782 -708.401860764951 -0.000401492733 -708.401866838985 -0.000006074035 -708.401724794521 0.000142044465 -708.401725315920 -0.000000521399 -708.401725333485 -0.000000017565 -708.401725812352 -0.000000478867 -708.401725845859 -0.000000033507 -708.401725846608 -0.000000000749 -708.401725846920 -0.000000000312 -708.401725846936 -0.000000000016 -708.401725846945 -0.000000000009 -708.401725847 18 7.052728195633e+02 -4.028563808018e+03 1.425607658912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.66990074e-01 1.92295425e+00 -5.35203615e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 7 7 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 -0.022053895 -0.057481216 0.018572745 0.003249293 -0.007798592 0.012050438 0.005907388 -0.009870282 -0.009332956 -0.008471056 0.001085202 0.006516535 0.001558530 0.000948340 0.006202103 0.006784291 -0.001280709 0.001994044 -0.003989992 0.003056042 -0.004044132 -0.001978768 0.001871426 0.003515346 -0.011302205 0.002146494 -0.002065540 0.009438793 -0.008034373 0.001651841 -0.002339775 -0.001613937 -0.005802603 -0.004813907 0.006481853 0.002217347 0.000564545 -0.006708634 -0.002458591 0.005234302 -0.002640936 -0.008305793 0.000780067 0.010674872 -0.000181059 0.029898493 0.057796105 -0.019211448 -0.003584009 0.001833405 -0.000397523 -0.000201225 0.001212426 -0.001383786 -0.001450936 -0.000270957 -0.000493170 -0.001307823 -0.000822307 0.001685091 0.001837388 -0.000243864 0.000135453 -0.001945579 -0.001835683 -0.000468792 -0.001543194 -0.001118057 0.001634818 -0.004315882 0.002254256 0.001232293 0.001312757 -0.000209628 0.000544210 -0.001565449 0.000342768 -0.001472500 0.000194382 0.000614384 0.000254504 0.000275149 -0.000067957 -0.001078123 0.000334776 -0.001142267 -0.000630864 -0.003246001 0.001509830 0.000708116 0.001277125 0.001058929 -0.000626853 0.001662667 0.001909462 0.002664314 0.000091242 -0.001363614 0.000805565 -0.000226599 0.000947835 -0.001144022 0.004234681 0.000253646 0.001058264 -0.000676191 -0.007831280 -0.002838445 0.000376619 0.014337018 -0.001506827 0.057796105 0.009740325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.410983114834 -708.411042661101 -0.000059546267 -708.410992102759 0.000050558341 -708.410989167665 0.000002935094 -708.410993327356 -0.000004159691 -708.410993334898 -0.000000007542 -708.410993385466 -0.000000050567 -708.410993386669 -0.000000001203 -708.410993387011 -0.000000000341 -708.410993387104 -0.000000000093 -708.410993387108 -0.000000000004 -708.410993387 11 7.048160299327e+02 -4.006924737313e+03 1.415112982916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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22.717920 22.738248 31.438183 31.449016 31.558108 41.553539 29.117883 22.045833 22.045727 22.046717 15.961252 15.954854 15.956388 15.958906 15.958484 15.957928 15.957027 15.957254 15.957958 15.958549 15.957140 15.957581 2.245280 2.283809 2.104377 1.620571 1.718512 1.329139 1.391314 1.468826 1.461689 1.509549 1.636075 1.449801 1.446790 1.446714 1.429070 1.431024 1.245667 1.607788 1.106299 0.965234 1.063679 1.172320 1.060906 1.222400 1.109383 1.094039 1.203768 1.502559 2.019552 1.268160 1.127002 1.356046 1.217669 1.352480 1.330167 1.170356 1.157187 1.358205 1.169117 1.376006 1.378578 1.987058 1.924457 2.325118 1.814794 1.893413 2.270073 1.444976 1.332616 1.107730 1.238697 1.180741 1.482681 1.135398 1.193817 1.080852 1.063068 1.448848 1.140317 1.423919 1.399141 1.048615 1.253257 1.574645 1.668073 1.317729 1.518612 1.413495 1.318036 1.432930 1.441406 1.179019 1.216136 1.304689 1.499850 1.254404 1.358166 1.246241 1.171262 1.376301 1.289327 1.420730 1.408856 1.309098 1.562930 1.398968 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N 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 -0.209601 0.064639 -0.407639 -0.627963 0.423317 -0.488503 -0.524453 -0.507259 -0.005351 -0.435920 -0.402756 -0.422053 -0.389432 -0.543091 -0.381477 0.246580 0.188492 0.214383 0.195301 0.207531 0.214129 0.212286 0.181911 0.274630 0.207829 0.189954 0.206677 0.207293 0.202673 0.180641 0.188071 0.238258 0.207720 0.212730 0.264949 0.324198 0.291307 0.00000 -9.93500 -9.91327 -9.90780 -9.90470 -9.89512 -9.88941 -9.88546 -9.87762 -9.87126 -9.87067 -9.85940 -0.95984 -0.90775 -0.82914 -0.78167 -0.73649 -0.72505 -0.67801 -0.65282 -0.64850 -0.59003 -0.57486 -0.54061 -0.53701 -0.52730 -0.51201 -0.49581 -0.48342 -0.44640 -0.44218 -0.42010 -0.39627 -0.39393 -0.38966 -0.38024 -0.37278 -0.36312 -0.35616 -0.34712 -0.34384 -0.32854 -0.31551 -0.31503 -0.30658 -0.30090 -0.28943 -0.28225 -0.27977 -0.27630 -0.25618 -0.24381 -0.23918 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0.49465 0.20760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N 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 -0.258370 0.058027 -0.412298 -0.651514 0.377221 -0.468948 -0.500061 -0.488857 0.026021 -0.428271 -0.396702 -0.418486 -0.384289 -0.541942 -0.378080 0.291870 0.180978 0.215227 0.194076 0.197706 0.210576 0.206855 0.180827 0.271719 0.207082 0.187154 0.207019 0.204070 0.201122 0.175694 0.186716 0.237275 0.204962 0.210348 0.256125 0.341400 0.297748 0.00000 3.52597761e-01 2.13224783e+00 -9.85942931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8962 5.4196 -2.5060 6.0379 -80.4397 -102.6726 -97.7172 9.9297 -8.1699 0.3294 13.1701 -9.0627 -4.1074 9.9297 -8.1699 0.3294 140.0535 28.3038 18.2776 -7.3196 23.6892 -23.1412 6.9150 6.1833 -0.9144 2.3605 -2237.8861 -1959.3784 -547.1557 143.4781 -80.6100 187.3714 5.3491 70.8583 -10.5304 -848.8844 -588.8955 -405.4535 2.1797 -1.7354 57.2241 0 -708.4109934 4.932E-9 2.333E-5 9.7916516,-6.7379082,-3.0537434,7.3825091,-6.0741429,0.244889 C01 [X(C12H21N3O1)] 0.3525978 2.1322478 -0.9859429 @ 0.000015908 0.000070006 -0.000028507 -0.000041588 0.000002654 0.000043092 0.000005861 0.000025846 -0.000034259 0.000075610 -0.000015596 0.000022433 -0.000014621 -0.000047625 -0.000050608 -0.000019635 0.000014477 0.000020599 0.000010682 0.000001703 0.000030521 -0.000017091 0.000035195 0.000014331 0.000038919 0.000041426 -0.000023933 -0.000017235 0.000008182 -0.000008989 -0.000003068 -0.000009370 0.000002548 0.000017339 -0.000019382 -0.000012172 0.000006823 0.000009960 -0.000000734 0.000043516 -0.000080196 -0.000027119 -0.000034258 0.000038247 0.000036236 -0.000056518 -0.000056576 0.000068942 0.000003538 -0.000001742 -0.000006749 -0.000006317 0.000000500 -0.000001452 -0.000009486 -0.000011101 -0.000005147 0.000002225 -0.000003149 -0.000018360 -0.000010026 -0.000000417 -0.000008407 -0.000005164 0.000001086 -0.000006814 0.000008511 -0.000003788 0.000001398 0.000007094 -0.000004760 0.000011436 0.000006722 -0.000004719 -0.000003458 0.000010706 -0.000009295 -0.000007654 -0.000010667 0.000007889 -0.000012826 -0.000005308 0.000003400 -0.000006850 0.000003729 -0.000008927 0.000002894 0.000002610 -0.000006178 -0.000006699 0.000004044 -0.000016163 -0.000009614 0.000005826 0.000007753 0.000009021 0.000000940 0.000000930 -0.000005687 0.000002195 -0.000003509 -0.000007272 -0.000017334 0.000017270 0.000013338 0.000000287 0.000018704 0.000003212 -0.000004771 -0.000002736 0.000013314 202.14789999999994 AuxInfo=1/0/N:13,15,10,11,12,14,6,7,8,9,16,5,4,2,3,1/E:(3,4)(7,8)/CRV:10.3,11.3,14.2,16.1/rA:37O1N2NNCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s5;s6;s7;s8;s10s11;s9;s12s14;s1s3s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000285598 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:13,15,10,11,12,14,6,7,8,9,16,5,4,2,3,1/E:(3,4)(7,8)/CRV:10.3,11.3,14.2,16.1/rA:37O1N2NNCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s5;s6;s7;s8;s10s11;s9;s12s14;s1s3s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30462.inp" -scrdir="/scratch/" chk=000285598-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 000285598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 14 14 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 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 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 (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| 0.000450 0.000115 0.081317 0.028203 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.142926e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.5846722064 202 468 202 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:13,15,10,11,12,14,6,7,8,9,16,5,4,2,3,1/E:(3,4)(7,8)/CRV:10.3,11.3,14.2,16.1/rA:37O1N2NNCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s5;s6;s7;s8;s10s11;s9;s12s14;s1s3s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810093 0.000000 2.369691 1.386809 0.000000 2.333142 3.624030 2.338753 0.000000 5.051034 2.444412 3.744516 6.054218 0.000000 4.701366 2.775008 4.148904 6.233515 1.560118 0.000000 5.971000 3.501630 4.689783 6.961548 1.568787 2.538984 0.000000 6.172127 3.524933 4.669983 6.945524 1.568981 2.529519 2.568173 0.000000 4.120616 1.315869 2.347805 4.686323 1.540601 2.586606 2.551736 2.503043 0.000000 4.298765 3.086224 4.317660 6.142807 2.626715 1.547520 2.982146 3.949681 3.283660 0.000000 5.583076 3.670186 4.745783 6.785550 2.595476 2.965770 1.545528 3.957484 3.177288 2.543600 0.000000 6.932975 4.163870 5.014794 7.235894 2.619476 3.944892 3.184077 1.545112 2.946865 5.231714 4.653536 0.000000 5.373354 3.975969 5.151926 7.036151 3.054374 2.564157 2.545358 4.415964 3.847582 1.545932 1.545895 5.494892 0.000000 5.149022 2.540082 2.928530 5.061159 2.603533 3.976456 3.172839 2.965965 1.528017 4.731546 3.996616 2.548709 5.034249 0.000000 6.242346 3.603848 4.064036 6.108830 3.057732 4.435404 3.793794 2.548079 2.534191 5.559752 5.002293 1.544426 5.952153 1.555188 0.000000 1.257555 2.411550 1.414299 1.399863 4.850110 4.886310 5.789255 5.856648 3.621555 4.753744 5.588551 6.357969 5.714307 4.340948 5.445562 0.000000 5.750627 3.857083 5.232042 7.323774 2.161723 1.111859 2.827078 2.608451 3.499302 2.179232 3.416742 4.114599 2.873063 4.734060 4.938502 5.979605 0.000000 4.239041 2.616057 3.862627 5.777196 2.187163 1.106176 3.499153 2.814887 2.754450 2.176945 3.950345 4.212998 3.510147 4.165719 4.509021 4.460107 1.785575 0.000000 6.485842 3.893529 4.881178 7.136559 2.220514 3.516223 1.106985 2.861776 2.759319 4.011534 2.189232 2.896198 3.507130 2.802428 3.384717 6.107619 3.831209 4.364521 0.000000 6.846934 4.426913 5.689207 7.974206 2.176266 2.794056 1.110685 2.694032 3.485412 3.337609 2.174407 3.424967 2.776859 4.088127 4.402450 6.757767 2.626109 3.816761 1.775199 0.000000 5.926376 3.515614 4.574138 6.702713 2.184000 2.666458 3.512679 1.109983 2.796483 4.186060 4.749140 2.176117 4.982738 3.385659 2.828899 5.644533 2.782545 2.497662 3.894250 3.670520 0.000000 6.990231 4.438270 5.670477 7.952242 2.186471 2.763918 2.738672 1.108235 3.462002 4.145278 4.139590 2.187652 4.441040 3.969274 3.508665 6.799287 2.379570 3.218801 3.143165 2.394624 1.780540 0.000000 4.656255 3.944256 5.109237 6.725595 3.557455 2.176280 3.960470 4.688580 4.277727 1.108046 3.503820 6.088804 2.187660 5.762549 6.496624 5.332282 2.454782 2.523962 5.031587 4.115530 4.775021 4.742094 0.000000 3.264568 2.473983 3.503417 5.141981 2.951673 2.171264 3.447407 4.382224 3.055546 1.103831 2.854704 5.517853 2.185766 4.508672 5.537988 3.763983 3.079890 2.447561 4.321889 4.070081 4.529825 4.813060 1.778141 0.000000 4.868367 3.141291 3.987213 5.890739 2.857106 3.339909 2.185447 4.330266 2.858987 2.808819 1.108902 4.879555 2.178371 3.610638 4.878031 4.779387 4.060928 4.129839 2.544043 3.094856 5.022794 4.758295 3.834677 2.672148 0.000000 6.550642 4.708796 5.695323 7.669771 3.546729 3.985654 2.182013 4.743555 4.139767 3.510282 1.108066 5.265590 2.194707 4.717821 5.689341 6.537085 4.269860 5.013767 2.486993 2.515302 5.641725 4.791421 4.353471 3.858328 1.781984 0.000000 7.777138 5.081271 5.881295 8.018678 3.563095 4.707152 4.171565 2.182586 3.945228 6.105283 5.680586 1.107252 6.433676 3.510297 2.184939 7.194599 4.712098 4.856554 3.905250 4.224359 2.480430 2.527145 6.871047 6.449785 5.967550 6.263140 0.000000 7.496278 4.686199 5.554491 7.810425 2.927315 4.348145 2.903033 2.190414 3.380831 5.460947 4.373831 1.108360 5.408170 2.842183 2.179575 6.925795 4.449145 4.848941 2.330195 3.050692 3.096567 2.505183 6.372777 5.809983 4.684464 4.771311 1.775328 0.000000 5.447230 4.551676 5.560453 7.191061 4.062113 3.520515 3.509469 5.487507 4.629127 2.189355 2.191969 6.521720 1.107383 5.796782 6.861558 5.916202 3.881064 4.341683 4.354575 3.791537 6.021282 5.547904 2.550846 2.491524 2.509145 2.534530 7.492516 6.404195 0.000000 6.355726 4.846129 6.105589 8.063099 3.453904 2.872543 2.806739 4.543309 4.559341 2.189018 2.176364 5.683498 1.111179 5.689574 6.399398 6.719242 2.736980 3.881442 3.793373 2.577845 5.152456 4.291449 2.488955 3.099946 3.090124 2.506266 6.516524 5.526698 1.782010 0.000000 4.919829 2.740714 2.562041 4.360774 3.568001 4.789006 4.165205 3.979489 2.209157 5.401368 4.763641 3.504732 5.779771 1.107504 2.187671 3.913598 5.649863 4.831062 3.779397 5.140273 4.225927 5.024744 6.413773 4.974503 4.164125 5.471149 4.346272 3.836481 6.420688 6.548126 0.000000 5.786997 3.232499 3.663888 5.740338 2.887515 4.355859 2.862937 3.374125 2.163442 4.937476 3.605065 2.821104 4.892344 1.107958 2.180444 5.027886 5.031445 4.786619 2.179227 3.787105 4.063227 4.196234 6.025060 4.791314 3.241080 4.104686 3.835437 2.664276 5.604391 5.509623 1.766961 0.000000 5.992426 3.588444 3.913424 5.779783 3.453581 4.573946 4.520954 2.830716 2.817263 5.781514 5.679106 2.180034 6.431873 2.184541 1.108406 5.186669 5.105771 4.375661 4.306222 5.109167 2.659873 3.841018 6.620124 5.691390 5.514060 6.484755 2.491516 3.091528 7.338850 6.904945 2.506005 3.090741 0.000000 7.084511 4.535019 4.795584 6.664337 4.062995 5.501700 4.556167 3.512727 3.491236 6.575480 5.745441 2.194484 6.841734 2.192380 1.107144 6.176123 5.973498 5.614341 3.924389 5.138854 3.843428 4.355486 7.545421 6.528721 5.578076 6.299387 2.545529 2.493503 7.720330 7.281042 2.509903 2.492791 1.784649 0.000000 3.263647 2.116154 1.028097 2.489138 4.138163 4.840403 4.976680 4.890298 2.609379 5.133134 5.162520 4.911982 5.811792 2.601358 3.721005 2.117525 5.882529 4.622383 4.940253 6.011485 4.860513 5.950129 6.003371 4.386147 4.362056 6.019764 5.747538 5.406955 6.253050 6.747921 1.887055 3.319396 3.610809 4.253464 0.000000 2.535008 4.453060 3.260944 1.016620 6.897427 6.922949 7.797240 7.833611 5.596286 6.697100 7.505665 8.203821 7.624242 6.058276 7.108616 2.063117 8.005281 6.422488 8.033143 8.794095 7.549044 8.811166 7.164621 5.652692 6.602038 8.380234 8.980947 8.787867 7.671875 8.662205 5.373711 6.717766 6.748477 7.677225 3.499939 0.000000 3.259555 3.938461 2.560776 1.017944 6.265234 6.660807 7.164331 7.011543 4.796399 6.735509 7.134977 7.088081 7.565970 4.863909 5.814221 2.144918 7.737234 6.224653 7.195831 8.198104 6.782745 8.071166 7.409130 5.793245 6.230498 7.985308 7.818898 7.659985 7.801200 8.576705 4.004278 5.552328 5.465226 6.225595 2.293697 1.753171 0.000000 C12H21N3O 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 0 202.14789999999994 AuxInfo=1/0/N:13,15,10,11,12,14,6,7,8,9,16,5,4,2,3,1/E:(3,4)(7,8)/CRV:10.3,11.3,14.2,16.1/rA:37O1N2NNCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s5;s6;s7;s8;s10s11;s9;s12s14;s1s3s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6607687 0.3919708 0.2859586 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= 9591 NPrTT= 47985 LenC2= 8932 LenP2D= 29589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.33D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -707.986370972955 -707.841232106023 0.145138866932 -708.257350998643 -0.416118892619 -708.271945790290 -0.014594791647 -708.327353366735 -0.055407576445 -708.409542840029 -0.082189473294 -708.410264769330 -0.000721929301 -708.410995302929 -0.000730533600 -708.411043193875 -0.000047890946 -708.411049130093 -0.000005936218 -708.410990476480 0.000058653613 -708.410990916534 -0.000000440054 -708.410990789434 0.000000127100 -708.410991212717 -0.000000423283 -708.410991225502 -0.000000012785 -708.410991226038 -0.000000000536 -708.410991226250 -0.000000000212 -708.410991226238 0.000000000012 -708.410991226273 -0.000000000035 -708.410991226 19 7.048161030468e+02 -4.006924535971e+03 1.415112769492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 402653184 MDV= 192312629 LenX= 192312629 LenY= 192271384 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390128. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 2.72D+02 1.18D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 7.24D+01 2.77D+00. 111 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 1.67D-01 4.10D-02. 111 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 8.61D-05 9.94D-04. 51 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 6.14D-09 5.55D-06. 5 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 2.57D-13 7.12D-08. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 2.18D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 502 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.475 5.585 156.404 1.000 -8.125 117.495 314.540 17.459 254.666 -5.050 -29.064 202.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2584.200S 2018-03-28T20:11:09.000+02:00 -18.72091 -14.04967 -14.02539 -14.01698 -10.02407 -9.93501 -9.91327 -9.90779 -9.90470 -9.89512 -9.88941 -9.88546 -9.87762 -9.87125 -9.87066 -9.85939 -0.95984 -0.90775 -0.82915 -0.78167 -0.73649 -0.72505 -0.67801 -0.65282 -0.64850 -0.59003 -0.57487 -0.54061 -0.53701 -0.52730 -0.51201 -0.49581 -0.48342 -0.44640 -0.44218 -0.42010 -0.39628 -0.39393 -0.38965 -0.38024 -0.37279 -0.36312 -0.35616 -0.34713 -0.34384 -0.32855 -0.31550 -0.31504 -0.30658 -0.30090 -0.28943 -0.28225 -0.27976 -0.27630 -0.25618 -0.24381 -0.23917 -0.22231 -0.21115 -0.20238 -0.19237 -0.03573 0.02176 0.02460 0.06846 0.08524 0.08925 0.10121 0.10203 0.10915 0.11252 0.12384 0.13085 0.13243 0.13674 0.14021 0.14498 0.15032 0.15492 0.16673 0.17020 0.17625 0.18148 0.18486 0.19757 0.20131 0.20534 0.21004 0.21158 0.21292 0.21814 0.22632 0.23285 0.23701 0.24094 0.25185 0.26086 0.26295 0.27445 0.27750 0.29079 0.29653 0.30059 0.30583 0.31742 0.32821 0.33123 0.34622 0.35363 0.35735 0.37661 0.38015 0.38317 0.39126 0.39272 0.40656 0.41286 0.43612 0.44658 0.45294 0.45833 0.46005 0.47078 0.48083 0.49191 0.50162 0.50909 0.51806 0.53724 0.54128 0.54636 0.55004 0.55410 0.58102 0.58668 0.61785 0.62669 0.64823 0.66811 0.71062 0.72256 0.72346 0.78026 0.79568 0.80070 0.81112 0.82307 0.83082 0.85428 0.87485 0.89036 0.91060 0.92861 0.95039 0.96689 0.98007 0.99908 1.00931 1.02750 1.03327 1.04091 1.06790 1.08714 1.10088 1.11472 1.12383 1.14055 1.15506 1.16198 1.17382 1.17802 1.20020 1.21270 1.24521 1.25948 1.29544 1.30475 1.34300 1.36324 1.41731 1.43313 1.43886 1.46969 1.53407 1.55088 1.67331 22.35807 22.44668 22.54783 22.58535 22.62348 22.64266 22.66030 22.67301 22.69066 22.70229 22.71793 22.73826 31.43818 31.44901 31.55810 41.55353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N 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 -0.258336 0.058115 -0.412225 -0.651518 0.377916 -0.468922 -0.500337 -0.488920 0.025510 -0.428317 -0.397083 -0.418574 -0.383854 -0.541881 -0.378007 0.291816 0.180935 0.215176 0.194095 0.197735 0.210574 0.206876 0.180792 0.271692 0.207173 0.187202 0.207042 0.204072 0.201078 0.175613 0.186702 0.237300 0.204956 0.210339 0.256118 0.341398 0.297749 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 O N N N C C C C C C C C C C C C -0.258336 0.058115 -0.156107 -0.012371 0.377916 -0.072812 -0.108506 -0.071470 0.025510 0.024167 -0.002708 -0.007460 -0.007163 -0.117879 0.037289 0.291816 0.00000 -1.43402953e-01 -2.17351257e+00 9.48148860e-01 1.89474858e+02 5.58489586e+00 1.56403632e+02 9.99899042e-01 -8.12452945e+00 1.17495313e+02 -27.7952 -8.7570 -0.0005 -0.0004 -0.0001 10.8331 25.9772 40.5263 83.2919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4071 40.1117 83.1512 99.5646 113.0961 129.1664 182.4703 231.1954 247.0598 251.9449 267.3904 281.1369 308.6311 345.8836 362.5790 396.0563 410.9198 438.7609 456.2458 469.2292 481.4376 504.5291 522.8193 540.8272 563.4606 600.9477 655.0557 702.6527 709.2127 772.7687 789.9851 808.5188 836.7766 849.1740 875.8239 881.6306 911.1138 923.5017 929.5897 940.7533 964.6224 996.9582 1033.7373 1038.3668 1051.3301 1063.3344 1071.9797 1099.3270 1104.0142 1106.7518 1121.4324 1131.8095 1148.3217 1152.8960 1202.1680 1226.4061 1250.6306 1260.1230 1262.4074 1271.7791 1290.6493 1306.7333 1312.6625 1318.9128 1331.5638 1338.2657 1339.8134 1342.4155 1346.5385 1353.2125 1361.7852 1446.7483 1452.6353 1459.0968 1463.1982 1466.6537 1467.8123 1475.8441 1477.1606 1480.4156 1490.6593 1598.4990 1605.5129 1677.1779 2950.9138 2954.9430 2959.6607 2962.6799 2970.5825 2973.5848 2977.8676 2980.7159 2989.0176 3018.5262 3019.9734 3023.3011 3024.6755 3031.2509 3032.5934 3035.4407 3047.3983 3066.9373 3404.9332 3537.5796 3696.3280 4.4906 4.0019 3.7917 4.1043 3.0442 3.9063 2.7291 1.8639 2.6079 2.7061 2.3425 2.1152 2.6309 1.8323 2.1431 2.2105 2.6282 2.3863 2.9387 2.0190 1.4270 1.9925 1.8875 1.8142 2.1145 5.4151 2.9280 3.6625 8.0230 1.6064 1.7501 1.9154 2.0675 2.6715 2.0635 1.8111 1.9325 2.1333 1.5705 2.4254 2.2966 1.9620 1.8418 2.3862 2.2204 1.9834 1.7870 1.6000 2.5375 1.5466 1.9452 1.5979 1.8429 1.8429 1.7764 1.5863 1.3978 1.3158 1.3034 1.2596 2.3727 1.4866 1.4149 1.4310 1.4984 1.3819 1.4170 1.4379 1.4706 1.4231 1.4421 1.0909 1.2045 1.1045 1.0864 1.1327 1.0895 1.1478 1.1231 1.1225 1.3136 1.4817 4.0046 5.2534 1.0644 1.0637 1.0614 1.0610 1.0622 1.0586 1.0619 1.0642 1.0660 1.0974 1.0993 1.0947 1.0976 1.1006 1.1027 1.0955 1.1033 1.0986 1.0744 1.0458 1.1034 0.0009 0.0038 0.0154 0.0240 0.0229 0.0384 0.0535 0.0587 0.0938 0.1012 0.0987 0.0985 0.1477 0.1292 0.1660 0.2043 0.2615 0.2707 0.3604 0.2619 0.1949 0.2988 0.3040 0.3126 0.3955 1.1522 0.7402 1.0654 2.3776 0.5652 0.6435 0.7377 0.8529 1.1350 0.9326 0.8294 0.9452 1.0720 0.7996 1.2647 1.2591 1.1490 1.1596 1.5159 1.4460 1.3213 1.2099 1.1393 1.8223 1.1161 1.4413 1.2060 1.4318 1.4432 1.5126 1.4057 1.2881 1.2310 1.2238 1.2004 2.3287 1.4956 1.4364 1.4666 1.5654 1.4582 1.4987 1.5267 1.5710 1.5354 1.5757 1.3453 1.4975 1.3854 1.3704 1.4356 1.3829 1.4729 1.4439 1.4495 1.7198 2.2307 6.0819 8.7067 5.4610 5.4723 5.4777 5.4869 5.5226 5.5151 5.5480 5.5710 5.6116 5.8912 5.9068 5.8951 5.9163 5.9583 5.9751 5.9469 6.0370 6.0882 7.3389 7.7110 8.8825 3.5135 14.7392 4.7216 2.7939 0.2943 1.1463 1.1517 1.9108 1.3092 2.2085 2.2697 6.6853 5.3807 0.7852 36.1877 35.2998 11.5801 2.1879 8.7796 100.4532 126.7136 0.6578 23.5530 45.5641 24.9419 4.4397 4.8161 8.6124 17.3625 1.4110 1.8941 1.4417 8.8019 2.1804 1.2603 5.7278 11.4667 6.7219 1.8321 6.6680 6.7734 6.6080 2.6898 24.0227 4.9659 2.3251 54.3890 27.8232 31.6847 11.3627 21.4060 8.2674 17.0003 11.2164 0.7638 3.0252 1.3127 4.7844 2.6632 5.4965 327.9534 15.3336 0.8289 2.5595 0.5312 0.7702 4.8785 2.0343 5.4004 1.1592 0.3913 6.4551 53.8182 21.4844 10.4037 25.7208 24.9468 100.6463 62.3890 29.3168 152.0943 132.2301 12.6816 291.1731 15.6116 44.9146 25.1554 72.0087 26.8968 14.2619 45.6403 36.0557 63.5065 79.0011 64.3368 66.1785 13.9873 36.7696 50.6625 36.0543 94.8720 34.1813 28.0187 42.4256 41.1118 8 7 7 7 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 -0.07 0.16 0.24 -0.01 -0.03 -0.03 0.00 -0.01 -0.04 -0.01 0.08 0.00 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