Gaussian 09 GINC-KIMIK2073 CBGUSER 000265250 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 206.1778999999999 0 1 AuxInfo=1/0/N:16,17,14,15,7,8,13,9,10,11,12,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38NC3C3C3C3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s3;s4;s5;s6s11;s9s10;s5;s6;s7;s8;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25663.inp" -scrdir="/scratch/" chk=000265250.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 000265250 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 2 5 6 3 4 7 9 8 10 11 14 12 15 16 18 19 17 20 21 13 22 13 23 12 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4409 1.4147 1.4147 1.413 1.413 1.5057 1.4027 1.5057 1.4027 1.3917 1.4774 1.3917 1.4774 1.5282 1.112 1.1096 1.5282 1.112 1.1096 1.3955 1.0889 1.3955 1.0889 1.429 1.0694 1.0694 1.0895 1.1092 1.0995 1.0986 1.1092 1.0995 1.0986 1.1051 1.0955 1.0954 1.0954 1.0955 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 7 2 2 8 1 1 11 1 1 12 3 3 3 16 16 18 4 4 4 17 17 20 3 3 13 4 4 13 5 5 12 6 6 11 9 9 10 5 5 5 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 6 3 4 4 7 9 9 8 10 10 11 14 14 12 15 15 16 18 19 18 19 19 17 20 21 20 21 21 13 22 22 13 23 23 12 24 24 11 25 25 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 125.6309 125.6302 108.7389 119.5547 119.5545 120.8908 122.1884 118.7791 119.0315 122.1883 118.7791 119.0315 107.4021 122.2803 130.3149 107.4022 122.28 130.3151 111.022 111.1074 109.9285 109.5117 110.0168 105.0924 111.0214 111.108 109.9292 109.5109 110.0167 105.0926 120.6396 119.5299 119.8304 120.6394 119.53 119.8304 108.2285 126.4767 125.2949 108.2284 126.4767 125.2949 120.2721 119.864 119.8639 110.9134 112.0448 111.3204 107.2677 107.5188 107.5534 110.9134 112.0447 111.3205 107.2679 107.5185 107.5535 110.8456 111.1489 111.8291 107.4156 107.4856 107.9213 111.8288 111.1489 110.8451 107.9216 107.4859 107.4158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 2 2 6 6 2 2 5 5 1 1 4 4 1 1 3 3 2 2 2 9 9 9 2 2 7 7 2 2 2 10 10 10 2 2 8 8 1 1 14 14 1 1 1 11 11 11 1 1 15 15 1 1 1 12 12 12 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 22 22 4 4 23 23 5 5 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 2 5 5 5 5 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 12 12 12 12 3 4 3 4 11 14 11 14 12 15 12 15 7 9 7 9 8 10 8 10 16 18 19 16 18 19 13 22 13 22 17 20 21 17 20 21 13 23 13 23 12 24 12 24 27 28 29 27 28 29 11 25 11 25 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 10 26 10 26 9 26 9 26 6 25 6 25 86.3521 -93.6504 -93.647 86.3505 179.9825 -0.5622 -0.0183 179.437 179.9794 -0.5662 -0.0198 179.4346 -0.396 179.9759 179.6066 -0.0215 -0.3951 179.9806 179.6024 -0.0219 -100.1902 21.9435 137.8454 79.437 -158.4293 -42.5274 0.0442 179.8746 -179.5959 0.2345 -100.1829 21.9497 137.8527 79.4404 -158.427 -42.5239 0.0438 179.873 -179.5926 0.2367 0.0485 -179.9419 -179.3476 0.662 -64.4861 55.3534 175.8397 114.8322 -125.3282 -4.8419 0.0494 -179.9431 -179.3456 0.6618 -64.4771 55.3627 175.8491 114.8401 -125.3201 -4.8337 58.9634 178.3497 -60.9617 -64.0939 55.2924 175.981 -179.1236 -59.7373 60.9513 -60.9641 178.3471 58.9609 175.9788 55.29 -64.0962 60.9492 -59.7396 -179.1258 -0.023 179.978 -179.8529 0.1481 -0.0219 179.9771 -179.8506 0.1484 -0.0616 179.9311 179.929 -0.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9903 LenP2D= 32863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.93D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00344 0.00393 0.00692 0.00829 0.01065 0.01107 0.01399 0.01433 0.01483 0.01529 0.01699 0.01826 0.01888 0.01938 0.02047 0.02062 0.02094 0.02124 0.02148 0.02151 0.03509 0.04158 0.04339 0.04848 0.05404 0.05502 0.05517 0.05530 0.05591 0.05643 0.07154 0.07173 0.07485 0.07506 0.09327 0.09339 0.12832 0.13230 0.15149 0.15444 0.15730 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16070 0.16312 0.16631 0.20243 0.21965 0.22134 0.22819 0.23448 0.23779 0.24761 0.24994 0.25000 0.25000 0.25110 0.25329 0.25821 0.29427 0.29592 0.31793 0.31988 0.32385 0.32481 0.32638 0.32665 0.32682 0.32744 0.33124 0.33410 0.33732 0.33741 0.33839 0.33920 0.34158 0.34187 0.34197 0.34251 0.34677 0.34866 0.34943 0.34944 0.34974 0.36823 0.37305 0.37469 0.39813 0.40660 0.41283 0.42287 0.43829 0.43977 0.44876 0.46192 0.46378 0.46437 0.47870 RFO step: Lambda=-6.70365058D-08. 1 2 0.00071789 0.00000024 0.00000044 0.00000042 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 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 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 2.73386 2.67041 2.67041 2.69470 2.69474 2.88033 2.67840 2.88035 2.67841 2.64629 2.84037 2.64629 2.84038 2.93365 2.08510 2.09361 2.93365 2.08510 2.09361 2.66559 2.07299 2.66559 2.07299 2.72321 2.05894 2.05894 2.07089 2.09239 2.09298 2.08399 2.09239 2.09298 2.08399 2.08764 2.08862 2.08872 2.08872 2.08862 2.08763 2.18459 2.18464 1.91395 2.08084 2.08097 2.12138 2.13368 2.06417 2.08505 2.13374 2.06415 2.08500 1.86903 2.13650 2.27765 1.86903 2.13653 2.27762 1.96428 1.92715 1.90351 1.89940 1.89623 1.87069 1.96430 1.92719 1.90349 1.89942 1.89619 1.87069 2.11228 2.07686 2.09404 2.11228 2.07686 2.09403 1.88638 2.18189 2.21492 1.88638 2.18189 2.21491 2.09201 2.09559 2.09559 1.96258 1.96417 1.90800 1.86366 1.88172 1.88006 1.96258 1.96420 1.90798 1.86366 1.88171 1.88006 1.93532 1.92991 1.94299 1.88344 1.88255 1.88756 1.94299 1.92991 1.93533 1.88756 1.88255 1.88344 1.72197 -1.41949 -1.41905 1.72268 -3.14152 -0.00054 -0.00042 3.14056 -3.14111 -0.00045 0.00098 -3.14155 -0.03150 3.13597 3.10996 -0.00576 -0.03166 3.13571 3.11006 -0.00575 -1.83635 0.28997 2.34118 1.27907 -2.87780 -0.82659 0.01171 -3.13325 -3.10475 0.03348 -1.83650 0.28987 2.34109 1.27902 -2.87779 -0.82658 0.01172 -3.13321 -3.10483 0.03342 -0.00029 3.13952 -3.14120 -0.00139 -1.01980 1.08577 -3.10914 2.12102 -2.05659 0.03168 -0.00114 3.13910 3.14149 -0.00146 -1.01976 1.08583 -3.10908 2.12065 -2.05694 0.03134 1.08444 -3.11026 -1.01156 -1.05754 1.03095 3.12965 -3.08891 -1.00042 1.09827 -1.01149 -3.11018 1.08452 3.12965 1.03095 -1.05754 1.09829 -1.00040 -3.08889 -0.00601 3.13556 3.13898 -0.00263 -0.00605 3.13557 3.13892 -0.00264 0.00090 -3.13930 -3.13887 0.00412 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -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 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 -0.00011 -0.00010 -0.00010 -0.00007 -0.00009 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00009 -0.00002 0.00003 -0.00009 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00009 -0.00004 -0.00004 -0.00005 0.00004 -0.00003 0.00005 0.00004 -0.00003 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00009 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00002 -0.00006 0.00002 0.00004 -0.00002 0.00006 -0.00003 -0.00002 0.00005 -0.00003 -0.00005 0.00000 0.00009 -0.00001 0.00000 -0.00003 -0.00006 -0.00002 0.00010 -0.00001 0.00002 -0.00002 -0.00004 -0.00006 0.00010 -0.00004 -0.00006 0.00011 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 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0.00016 0.00018 0.00015 0.00029 0.00005 0.00018 -0.00067 -0.00057 -0.00061 -0.00070 -0.00059 -0.00064 -0.00037 -0.00013 -0.00034 -0.00011 -0.00040 -0.00035 -0.00040 -0.00054 -0.00049 -0.00054 -0.00038 -0.00016 -0.00025 -0.00003 -0.00044 -0.00028 -0.00092 -0.00076 0.00034 0.00036 0.00026 0.00088 0.00090 0.00080 0.00048 0.00017 -0.00038 -0.00069 0.00014 0.00016 0.00005 0.00111 0.00114 0.00102 0.00036 0.00043 0.00037 0.00030 0.00038 0.00032 0.00027 0.00034 0.00029 0.00030 0.00036 0.00028 0.00032 0.00037 0.00030 0.00026 0.00032 0.00024 0.00017 0.00019 -0.00006 -0.00004 0.00021 0.00019 -0.00001 -0.00003 -0.00003 0.00029 -0.00019 0.00013 0.00005 -0.00008 -0.00009 0.00004 -0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00005 0.00008 -0.00013 0.00005 0.00003 -0.00004 0.00002 -0.00007 -0.00002 0.00009 -0.00001 0.00007 -0.00006 -0.00001 0.00006 -0.00005 0.00001 -0.00003 0.00000 0.00006 -0.00004 -0.00001 -0.00002 -0.00009 0.00004 0.00004 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00004 0.00005 -0.00002 -0.00003 0.00007 -0.00007 -0.00002 -0.00001 0.00002 0.00001 0.00009 -0.00011 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00005 -0.00005 -0.00002 -0.00001 -0.00001 -0.00007 -0.00023 -0.00089 -0.00105 0.00044 0.00072 0.00115 0.00144 -0.00046 0.00036 -0.00117 -0.00036 0.00008 -0.00015 0.00024 0.00002 0.00023 0.00019 0.00006 0.00002 -0.00069 -0.00063 -0.00066 -0.00047 -0.00040 -0.00043 -0.00002 0.00001 -0.00024 -0.00021 -0.00026 -0.00029 -0.00032 -0.00021 -0.00025 -0.00027 -0.00005 -0.00004 -0.00010 -0.00008 -0.00068 -0.00035 -0.00100 -0.00067 0.00024 0.00023 0.00019 0.00061 0.00059 0.00055 0.00073 0.00034 -0.00017 -0.00056 -0.00006 -0.00008 -0.00013 0.00096 0.00095 0.00089 -0.00009 -0.00010 -0.00007 -0.00010 -0.00011 -0.00008 -0.00010 -0.00011 -0.00008 -0.00018 -0.00021 -0.00021 -0.00008 -0.00011 -0.00011 -0.00011 -0.00015 -0.00014 -0.00001 0.00002 -0.00004 -0.00001 0.00005 0.00002 0.00004 0.00000 -0.00003 0.00037 -0.00036 0.00004 2.73392 2.67032 2.67032 2.69474 2.69471 2.88035 2.67838 2.88034 2.67837 2.64633 2.84036 2.64633 2.84036 2.93363 2.08510 2.09361 2.93363 2.08510 2.09361 2.66558 2.07299 2.66558 2.07299 2.72320 2.05893 2.05893 2.07089 2.09238 2.09299 2.08398 2.09239 2.09299 2.08398 2.08762 2.08862 2.08872 2.08872 2.08862 2.08762 2.18458 2.18460 1.91400 2.08092 2.08084 2.12143 2.13371 2.06413 2.08507 2.13367 2.06414 2.08509 1.86902 2.13657 2.27759 1.86902 2.13659 2.27757 1.96430 1.92712 1.90352 1.89946 1.89620 1.87068 1.96427 1.92711 1.90353 1.89945 1.89622 1.87069 2.11226 2.07688 2.09404 2.11226 2.07688 2.09404 1.88636 2.18186 2.21496 1.88636 2.18186 2.21496 2.09207 2.09556 2.09556 1.96265 1.96410 1.90798 1.86365 1.88173 1.88008 1.96267 1.96410 1.90797 1.86365 1.88172 1.88007 1.93528 1.92996 1.94302 1.88343 1.88253 1.88754 1.94302 1.92996 1.93528 1.88754 1.88253 1.88343 1.72190 -1.41972 -1.41994 1.72162 -3.14108 0.00019 0.00073 -3.14119 -3.14157 -0.00010 -0.00019 3.14128 -0.03143 3.13582 3.11020 -0.00574 -0.03143 3.13589 3.11013 -0.00573 -1.83704 0.28934 2.34053 1.27860 -2.87821 -0.82702 0.01168 -3.13325 -3.10499 0.03327 -1.83676 0.28958 2.34077 1.27880 -2.87804 -0.82685 0.01167 -3.13326 -3.10493 0.03333 -0.00097 3.13916 3.14099 -0.00207 -1.01956 1.08600 -3.10895 2.12163 -2.05600 0.03224 -0.00041 3.13944 3.14132 -0.00202 -1.01983 1.08575 -3.10921 2.12161 -2.05600 0.03222 1.08435 -3.11035 -1.01163 -1.05764 1.03084 3.12957 -3.08901 -1.00053 1.09819 -1.01166 -3.11039 1.08431 3.12957 1.03084 -1.05764 1.09818 -1.00055 -3.08903 -0.00602 3.13558 3.13894 -0.00264 -0.00599 3.13559 3.13896 -0.00264 0.00087 -3.13893 -3.13923 0.00416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.003701 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.184028e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 2 5 6 3 4 7 9 8 10 11 14 12 15 16 18 19 17 20 21 13 22 13 23 12 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4467 1.4131 1.4131 1.426 1.426 1.5242 1.4174 1.5242 1.4174 1.4004 1.5031 1.4004 1.5031 1.5524 1.1034 1.1079 1.5524 1.1034 1.1079 1.4106 1.097 1.4106 1.097 1.4411 1.0895 1.0895 1.0959 1.1072 1.1076 1.1028 1.1072 1.1076 1.1028 1.1047 1.1053 1.1053 1.1053 1.1053 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 7 2 2 8 1 1 11 1 1 12 3 3 3 16 16 18 4 4 4 17 17 20 3 3 13 4 4 13 5 5 12 6 6 11 9 9 10 5 5 5 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 6 3 4 4 7 9 9 8 10 10 11 14 14 12 15 15 16 18 19 18 19 19 17 20 21 20 21 21 13 22 22 13 23 23 12 24 24 11 25 25 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 125.168 125.1705 109.6615 119.2232 119.2307 121.5461 122.251 118.2681 119.4644 122.2545 118.2673 119.4619 107.0878 122.4127 130.4995 107.0876 122.4142 130.4982 112.5452 110.4174 109.0633 108.8276 108.6461 107.1829 112.546 110.42 109.0618 108.8285 108.6437 107.1825 121.0247 118.9955 119.9796 121.025 118.9954 119.9793 108.0814 125.0131 126.9054 108.0817 125.0131 126.9052 119.8636 120.0682 120.0682 112.4475 112.5389 109.3202 106.7797 107.8144 107.7196 112.4473 112.5406 109.3195 106.7796 107.8139 107.7193 110.8856 110.5757 111.3252 107.9132 107.862 108.149 111.325 110.5757 110.8861 108.1491 107.862 107.9129 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 2 2 6 6 2 2 5 5 1 1 4 4 1 1 3 3 2 2 2 9 9 9 2 2 7 7 2 2 2 10 10 10 2 2 8 8 1 1 14 14 1 1 1 11 11 11 1 1 15 15 1 1 1 12 12 12 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 22 22 4 4 23 23 5 5 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 2 5 5 5 5 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 12 12 12 3 4 3 4 11 14 11 14 12 15 12 15 7 9 7 9 8 10 8 10 16 18 19 16 18 19 13 22 13 22 17 20 21 17 20 21 13 23 13 23 12 24 12 24 27 28 29 27 28 29 11 25 11 25 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 10 26 10 26 9 26 9 26 6 25 6 98.6618 -81.3306 -81.3055 98.7021 -179.9957 -0.0308 -0.0241 -180.0592 -179.9723 -0.026 0.0561 180.0024 -1.8049 179.6779 178.1873 -0.3299 -1.8142 179.6628 178.1936 -0.3294 -105.2148 16.6139 134.1399 73.2852 -164.886 -47.3601 0.6709 -179.5222 -177.8889 1.9181 -105.2237 16.6086 134.1347 73.2822 -164.8855 -47.3594 0.6716 -179.52 -177.8939 1.9146 -0.0167 179.8811 180.0223 -0.0799 -58.4304 62.21 -178.1406 121.5254 -117.8342 1.8153 -0.0653 179.8569 179.9943 -0.0835 -58.4282 62.2132 -178.1371 121.5043 -117.8543 1.7954 62.1338 -178.2045 -57.9582 -60.5924 59.0694 179.3157 -176.9816 -57.3199 62.9264 -57.9539 -178.2001 62.1382 179.3155 59.0693 -60.5924 62.9275 -57.3186 -176.9803 -0.3444 179.6541 179.8505 -0.1509 -0.3464 179.6551 179.8471 -0.1515 0.0516 -179.8687 -179.8438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 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11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15916 0.83097 0.81332 0.81225 0.96559 1.12781 1.00134 0.10367 0.38769 0.16264 1.17430 0.81376 0.75169 0.43585 0.80670 0.93599 0.85454 0.00990 0.04358 0.21236 1.17439 0.81379 0.75924 0.38248 0.92777 0.89951 0.76553 -0.19560 -0.17186 0.17216 1.17439 0.81379 0.75924 0.38248 0.92777 0.89951 0.76553 -0.19555 -0.17189 0.17216 1.17434 0.81418 0.75698 0.28004 0.87876 0.85461 0.84562 -0.05824 0.17828 -0.07189 1.17434 0.81418 0.75698 0.28004 0.87866 0.85463 0.84570 -0.05824 0.17827 -0.07188 1.17421 0.81420 0.71876 0.69322 0.93293 0.86900 0.88979 0.22095 0.10343 0.13447 1.17421 0.81420 0.71876 0.69322 0.93292 0.86902 0.88978 0.22091 0.10347 0.13447 1.17433 0.81400 0.74987 0.56203 0.92538 0.92268 0.79121 0.06497 0.18604 0.24561 1.17433 0.81400 0.74987 0.56203 0.92538 0.92269 0.79120 0.06495 0.18609 0.24558 1.17430 0.81420 0.74457 0.51832 0.92132 0.83617 0.89524 0.14871 0.26184 0.12334 1.17430 0.81420 0.74457 0.51832 0.92136 0.83617 0.89521 0.14882 0.26181 0.12325 1.17438 0.81408 0.75489 0.52285 0.94630 0.91008 0.76774 0.15398 -0.00725 0.21362 1.17413 0.81423 0.72083 0.72842 0.93462 0.92346 0.89725 0.23305 0.20555 0.18327 1.17413 0.81423 0.72083 0.72842 0.93465 0.92345 0.89723 0.23309 0.20552 0.18324 1.17422 0.81426 0.72679 0.68283 0.92850 0.89984 0.88852 0.22830 0.18991 0.15850 1.17422 0.81426 0.72679 0.68282 0.92850 0.89985 0.88852 0.22829 0.18992 0.15848 0.50911 0.24570 0.51258 0.27619 0.50912 0.24571 0.51258 0.27619 0.51970 0.23568 0.51970 0.23568 0.52384 0.22125 0.52384 0.22125 0.51957 0.25241 0.51379 0.26351 0.51147 0.25243 0.51099 0.24730 0.51379 0.26351 0.51147 0.25243 0.51099 0.24730 0.51744 0.26340 0.51523 0.25907 0.51537 0.26135 0.51537 0.26135 0.51523 0.25908 0.51745 0.26341 -1.8547 -0.0004 -0.0006 1.8547 -101.1817 -98.6755 -101.3659 -0.0003 0.0012 -0.4826 -0.7740 1.7322 -0.9582 -0.0003 0.0012 -0.4826 -7.4033 0.0055 0.1142 -9.9727 -0.0019 0.0136 18.5231 0.0144 0.0322 11.8117 -2075.3556 -1954.3557 -853.4817 0.0325 -0.1490 0.0101 -100.5471 -0.2235 -69.9133 -702.6021 -517.2341 -476.4576 -20.1437 -0.0590 -0.0057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,7,8,13,9,10,11,12,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38NC3C3C3C3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s3;s4;s5;s6s11;s9s10;s5;s6;s7;s8;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446698 0.000000 2.478036 1.425974 0.000000 2.478147 1.425992 2.488889 0.000000 1.413120 2.538670 3.472585 3.345641 0.000000 1.413118 2.538697 3.345359 3.473017 2.310320 0.000000 2.946026 2.583849 1.524207 3.896480 3.713003 3.488685 0.000000 2.946297 2.583916 3.896515 1.524215 3.489428 3.713827 5.167394 0.000000 3.763544 2.440629 1.417350 2.843487 4.732562 4.638347 2.541131 4.366988 0.000000 3.763614 2.440635 2.843478 1.417352 4.638457 4.732957 4.366970 2.541108 2.441496 0.000000 2.262926 3.663399 4.552457 4.492909 1.400357 2.300070 4.513900 4.401578 5.901969 5.855287 0.000000 2.262923 3.663408 4.492842 4.552595 2.300066 1.400357 4.401302 4.514230 5.855282 5.902115 1.441062 0.000000 4.266836 2.820138 2.461597 2.461603 5.210364 5.210529 3.847616 3.847608 1.410568 1.410569 6.452300 6.452382 0.000000 2.555992 3.053264 3.828500 3.571130 1.503062 3.743929 4.203070 3.757977 4.835330 4.630332 2.637065 3.779952 5.176045 0.000000 2.556010 3.053348 3.570712 3.829279 3.743940 1.503063 3.756838 4.204382 4.630225 4.836131 3.779952 2.637052 5.176453 5.089274 0.000000 3.868010 3.565695 2.558846 4.774720 4.154909 4.640346 1.552422 6.031413 3.239448 5.137449 5.018393 5.277549 4.512676 4.183847 5.188311 0.000000 3.868495 3.565840 4.774856 2.558865 4.641323 4.156195 6.031578 1.552422 5.137540 3.239404 5.278168 5.019141 4.512683 5.189557 4.185869 7.130722 0.000000 2.488459 2.694988 2.171194 4.113809 3.184134 2.717960 1.103389 5.150386 3.442210 4.881802 3.699453 3.460250 4.624077 3.989908 3.140797 2.175565 5.954747 0.000000 3.822708 3.363977 2.157243 4.570211 4.733467 4.107922 1.107890 5.900027 2.746225 4.846231 5.426675 5.099380 4.113639 5.303384 3.993837 2.176517 6.575507 1.779652 0.000000 2.488791 2.695112 4.113906 2.171234 2.718965 3.184945 5.150437 1.103389 4.881875 3.442220 3.460605 3.699757 4.624113 3.142304 3.991046 5.954620 2.175575 4.926773 5.984411 0.000000 3.822876 3.363989 4.570166 2.157230 4.108546 4.734187 5.899931 1.107889 4.846163 2.746158 5.099525 5.426904 4.113561 3.994977 5.304639 6.575217 2.176484 5.984281 6.676258 1.779646 0.000000 4.646256 3.434471 2.172465 3.940458 5.573257 5.429440 2.724012 5.463831 1.096981 3.435899 6.695055 6.621173 2.177035 5.642280 5.324979 3.176747 6.193306 3.770827 2.591193 5.961157 5.922716 0.000000 4.646359 3.434482 3.940450 2.172467 5.429669 5.573798 5.463812 2.723964 3.435897 1.096982 6.621215 6.695258 2.177033 5.325306 5.643353 6.193196 3.176625 5.961083 5.922797 3.770798 2.591114 4.342434 0.000000 3.314907 4.670015 5.528751 5.435742 2.213356 3.354309 5.399679 5.221278 6.866530 6.790420 1.089544 2.269238 7.411764 3.012091 4.802709 5.695830 6.129041 4.575890 6.333702 4.206022 5.793576 7.634672 7.511718 0.000000 3.314903 4.670030 5.435721 5.528887 3.354305 2.213356 5.221070 5.399979 6.790476 6.866708 2.269236 1.089543 7.411901 4.802713 3.012066 6.128484 5.696594 4.205733 5.793510 4.576112 6.333916 7.511754 7.634909 2.749593 0.000000 5.362703 3.916004 3.451861 3.451866 6.283646 6.283836 4.717408 4.717388 2.177064 2.177065 7.542298 7.542395 1.095867 6.153944 6.154413 5.256265 5.256244 5.582114 4.836501 5.582134 4.836405 2.507785 2.507781 8.491033 8.491199 0.000000 2.896936 3.046824 3.410007 3.725062 2.180858 4.168139 3.651228 4.296438 4.305269 4.545226 3.370407 4.385309 4.801136 1.107247 5.387221 3.323263 5.759550 3.656008 4.748623 3.901035 4.512745 4.968988 5.332890 3.791372 5.422125 5.717712 0.000000 2.922529 3.095999 4.047878 3.141787 2.182220 4.182743 4.769178 3.105349 4.832801 4.109900 3.353566 4.380343 4.863367 1.107555 5.410536 4.852086 4.613950 4.698595 5.833502 2.622838 3.094730 5.736881 4.624704 3.760787 5.411904 5.780139 1.777848 0.000000 3.446811 4.129085 4.870499 4.629541 2.138262 4.440859 5.067688 4.632342 5.897648 5.695919 2.777675 4.143037 6.257512 1.102798 5.881097 4.871330 6.027995 4.749766 6.171166 3.884724 4.777571 6.655570 6.332803 2.727734 5.046808 7.213759 1.785859 1.785031 0.000000 2.896942 3.046862 3.724582 3.410922 4.168446 2.180854 4.295317 3.652800 4.545090 4.306241 4.385406 3.370290 4.801611 5.387721 1.107243 5.758469 3.325572 3.899592 4.511523 3.657306 4.750234 5.332523 4.970319 5.422256 3.791151 5.718269 5.734000 5.487263 6.255103 0.000000 2.922601 3.096189 3.141412 4.048711 4.182492 2.182243 3.104084 4.770432 4.109856 4.833683 4.380275 3.353678 4.863873 5.410064 1.107557 4.612565 4.854058 2.621225 3.093428 4.699655 5.834657 4.624391 5.738009 5.411793 3.760971 5.780699 5.486230 5.800021 6.260612 1.777846 0.000000 3.446814 4.129158 4.629144 4.871264 4.440857 2.138254 4.631192 5.069042 5.695826 5.898481 4.143011 2.777633 6.257951 5.881096 1.102798 6.026637 4.873523 3.883212 4.776400 4.750926 6.172505 6.332480 6.656721 5.046777 2.727669 7.214282 6.254553 6.261142 6.557492 1.785851 1.785029 0.000000 3.588637 3.469130 2.844818 4.609248 3.522493 4.543417 2.203011 5.702256 3.660050 5.121921 4.447811 4.992373 4.735116 3.289663 5.382303 1.104731 6.954990 2.529475 3.102166 5.505624 6.147859 3.836751 6.126351 5.007488 5.908030 5.545153 2.355574 4.022568 3.875976 5.941201 5.017501 6.228889 0.000000 4.584006 4.498836 3.512996 5.785638 4.781559 5.135796 2.199460 6.995580 4.216301 6.202109 5.411651 5.611046 5.546356 4.913388 5.647251 1.105251 8.049005 2.515239 2.503400 6.832877 7.589615 4.008505 7.269865 5.988899 6.331837 6.256384 4.089365 5.710765 5.450114 6.358233 5.004393 6.346648 1.786929 0.000000 4.611559 3.997667 2.819442 5.000651 4.963569 5.494270 2.209008 6.369649 2.988610 5.061027 5.966086 6.249914 4.208248 4.785828 5.927848 1.105302 7.478883 3.104750 2.551046 6.455736 6.800646 2.660100 6.060477 6.657203 7.138639 4.761532 3.821358 5.285083 5.516847 6.361308 5.288995 6.832915 1.786388 1.790063 0.000000 4.611964 3.997753 5.000723 2.819425 5.495078 4.964760 6.369762 2.209005 5.061058 2.988519 6.250443 5.966790 4.208197 5.928866 4.787828 7.478845 1.105302 6.455814 6.800897 3.104755 2.551012 6.060527 2.659931 7.139107 6.657964 4.761455 6.362158 5.290153 6.834039 3.823657 5.287111 5.519062 7.399080 8.440978 7.684612 0.000000 4.584529 4.498989 5.785774 3.513011 5.136939 4.782965 6.995752 2.199460 6.202183 4.216234 5.611787 5.412514 5.546334 5.648762 4.915541 8.048982 1.105251 6.833030 7.589918 2.515251 2.503354 7.269957 4.008347 6.332527 5.989792 6.256324 6.359565 5.006063 6.348345 4.091771 5.712815 5.452557 7.782751 8.951609 8.440979 1.790064 0.000000 3.589250 3.469361 4.609510 2.844878 4.544476 3.523963 5.702581 2.203014 5.122136 3.660068 4.993165 4.448747 4.735217 5.383515 3.291947 6.955174 1.104726 5.505906 6.148314 2.529494 3.102142 6.126603 3.836678 5.908766 5.008438 5.545228 5.942198 5.018813 6.230221 2.358076 4.024821 3.878420 6.884648 7.782968 7.399303 1.786384 1.786922 0.000000 0.5403209 0.4721421 0.3523082 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9882 LenP2D= 32662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.20D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -675.723232991281 -675.832291771675 -0.109058780394 -676.040326488441 -0.208034716765 -675.552318053798 0.488008434642 -676.054430263723 -0.502112209924 -676.109076211172 -0.054645947449 -676.109424287807 -0.000348076635 -676.109434018556 -0.000009730749 -676.109436303728 -0.000002285172 -676.109267324091 0.000168979636 -676.109267716747 -0.000000392656 -676.109267604321 0.000000112427 -676.109267805671 -0.000000201350 -676.109267814768 -0.000000009097 -676.109267815198 -0.000000000430 -676.109267815285 -0.000000000087 -676.109267815281 0.000000000004 -676.109267815 17 6.731489098053e+02 -4.052987236969e+03 1.461725433281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.29694965e-01 -1.56109721e-04 -2.44693137e-04 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 7 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 0.008462004 0.000003060 0.000005853 0.004445036 -0.000001274 0.000000265 0.003679088 0.001940832 -0.006405923 0.003674491 -0.001940700 0.006407596 0.001146141 -0.002964666 -0.006104447 0.001141478 0.002963377 0.006102400 0.009582075 -0.000008184 -0.012365864 0.009572982 0.000014098 0.012376142 -0.003333152 0.004369325 -0.000550447 -0.003329731 -0.004370813 0.000549681 -0.004752714 -0.001587411 -0.003824428 -0.004754719 0.001584515 0.003822773 -0.011969380 -0.000002422 -0.000004575 -0.005976149 0.005858221 0.008769568 -0.005967073 -0.005857278 -0.008777221 0.003922762 0.006351544 0.005997248 0.003927309 -0.006355220 -0.005995828 -0.003519761 -0.000537398 0.003485324 -0.001765549 0.000149510 0.002358503 -0.003517017 0.000538528 -0.003486672 -0.001764152 -0.000148651 -0.002359209 -0.001928291 0.004518848 -0.001995974 -0.001927695 -0.004519198 0.001995142 0.010176494 0.003956214 0.009969291 0.010183324 -0.003952231 -0.009963315 -0.004595155 -0.000000691 -0.000001282 0.001822731 -0.005208114 0.006410398 -0.004138237 -0.002160347 0.002996243 0.003048820 -0.000091378 0.000215168 0.001827511 0.005216761 -0.006412217 -0.004137626 0.002158703 -0.002999718 0.003049012 0.000093447 -0.000213464 -0.002813770 0.004786971 -0.004065836 0.002975604 0.005714815 -0.001731464 -0.006303858 0.001249245 0.001548017 -0.006302292 -0.001252066 -0.001552739 0.002976514 -0.005714403 0.001732648 -0.002817053 -0.004795568 0.004068365 0.012376142 0.004802830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -676.123669381750 -676.123707679907 -0.000038298157 -676.123670268022 0.000037411885 -676.123663650756 0.000006617266 -676.123671733370 -0.000008082613 -676.123671761327 -0.000000027957 -676.123671855457 -0.000000094130 -676.123671856675 -0.000000001218 -676.123671856821 -0.000000000146 -676.123671856850 -0.000000000029 -676.123671856838 0.000000000011 -676.123671857 11 6.724649320947e+02 -4.023912162525e+03 1.447622305135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.029670 -9.941692 -9.916740 -9.916716 -9.913975 -9.913975 -9.907936 -9.903536 -9.903520 -9.896887 -9.896883 -9.888767 -9.888765 -9.885023 -9.885020 -9.870411 -9.870175 -0.888135 -0.784791 -0.723976 -0.715473 -0.693846 -0.689232 -0.646526 -0.645449 -0.641989 -0.574915 -0.568555 -0.568257 -0.542134 -0.506498 -0.501722 -0.487744 -0.438248 -0.433929 -0.424889 -0.397079 -0.388166 -0.386988 -0.374629 -0.373149 -0.372604 -0.366485 -0.360484 -0.353025 -0.347799 -0.341376 -0.333624 -0.331807 -0.328385 -0.317265 -0.308485 -0.307748 -0.303326 -0.300635 -0.290522 -0.287502 -0.284532 -0.224255 -0.214776 -0.193920 -0.160939 -0.040108 -0.039828 0.011786 0.054814 0.071749 0.083873 0.084481 0.096038 0.101779 0.106226 0.113966 0.125816 0.128560 0.134233 0.135232 0.146442 0.147856 0.152279 0.152800 0.156644 0.161543 0.164577 0.168275 0.173550 0.177976 0.179755 0.184788 0.193565 0.196871 0.197473 0.201114 0.205062 0.208329 0.221001 0.223474 0.231708 0.240545 0.245946 0.254582 0.258464 0.262830 0.266978 0.272630 0.287677 0.296222 0.308636 0.312133 0.323780 0.328531 0.338372 0.343147 0.353369 0.354961 0.368667 0.371958 0.372374 0.373275 0.377218 0.383894 0.390809 0.409478 0.409810 0.421896 0.430316 0.440721 0.442819 0.449002 0.455914 0.458582 0.471330 0.476336 0.482155 0.493064 0.495925 0.518646 0.526975 0.541984 0.560794 0.565823 0.578318 0.588263 0.598929 0.631066 0.632171 0.643287 0.645101 0.680774 0.708164 0.724393 0.729944 0.754010 0.787346 0.802792 0.845116 0.855021 0.887717 0.893786 0.913523 0.934580 0.946211 0.958297 0.986341 0.993453 1.008639 1.013949 1.037667 1.042137 1.068417 1.070838 1.085849 1.086065 1.090680 1.107155 1.123536 1.124930 1.147324 1.150243 1.165828 1.190045 1.201759 1.231174 1.232780 1.235151 1.249294 1.270148 1.276642 1.302491 1.329091 1.337172 1.393997 1.406332 1.467106 1.589761 22.325379 22.444321 22.477491 22.559366 22.585975 22.607842 22.615825 22.616835 22.654781 22.668321 22.675427 22.677368 22.698975 22.715402 22.770679 22.807026 31.585611 22.044589 15.954675 15.953414 15.955664 15.957073 15.957052 15.955438 15.954141 15.954597 15.956884 15.957404 15.955811 15.956037 15.957301 15.957373 15.955893 15.955639 1.805936 1.494372 1.434869 1.593261 1.496415 1.449838 1.534600 1.401915 1.650503 1.411917 1.473745 1.598887 1.436618 1.416082 1.416985 1.390537 1.145530 1.267106 1.216254 1.154272 1.049065 1.023303 1.047542 1.261774 1.140753 1.150696 0.958841 1.157374 1.150030 1.231919 1.171766 1.395169 1.239300 1.290862 1.186379 1.156464 1.361027 1.133942 1.150374 1.308370 1.364701 1.247270 1.229170 1.444630 1.253118 1.502885 1.417155 1.665325 1.434124 1.089961 1.113199 1.483673 1.395343 0.990223 1.114688 1.026950 1.057643 1.404571 1.094007 1.143211 0.866571 1.299941 1.251625 1.002660 0.931180 0.932386 1.173681 1.282253 0.988265 1.250631 1.277170 1.235925 1.082864 1.075545 1.176226 1.825184 1.293672 1.064225 1.165243 1.106178 1.280644 1.124507 1.362445 1.210642 1.212407 1.376905 1.641373 1.082277 1.252593 1.167144 1.757558 1.416202 1.698294 1.657153 1.764650 1.720409 1.967462 1.835034 1.533739 1.831265 2.047896 1.982289 1.904095 1.986063 2.052455 2.160201 2.108264 1.893832 2.112050 1.485770 1.824531 2.362432 1.926013 2.263349 1.930944 2.143174 1.874223 2.268740 1.663916 2.145380 1.705542 2.532499 2.186912 1.684405 2.388387 2.363730 2.196428 3.375339 2.695116 2.158003 1.975757 2.196236 2.447827 2.182816 2.577306 1.918886 2.266373 2.330958 2.475259 2.765521 2.912507 2.964890 3.105849 3.020005 2.885513 3.056136 2.892669 3.109110 2.934752 2.967916 3.089704 2.846505 2.619804 2.630205 2.792078 2.592631 2.681336 2.781974 2.702414 2.675322 2.648834 2.706346 2.570183 2.812622 2.827489 2.851191 2.796527 2.673503 2.879652 2.717693 2.779571 2.650163 2.575070 2.675910 2.796479 2.766106 2.984864 4.322861 57.409489 57.407786 57.410953 57.411165 57.410224 57.407432 57.405075 57.403491 57.391767 57.381969 57.389787 57.385867 57.394834 57.396873 57.385906 57.386341 80.072913 6.724649320947D+02 PT3647.500S Mon Mar 5 10:28:11 2018 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 N 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 -0.364442 -0.038681 0.472590 0.472586 0.347322 0.347319 -0.550951 -0.550954 -0.436131 -0.436135 -0.438023 -0.438022 -0.250679 -0.814816 -0.814807 -0.691672 -0.691653 0.245183 0.211229 0.245177 0.211231 0.244615 0.244616 0.254909 0.254909 0.228019 0.222705 0.236096 0.241716 0.222694 0.236093 0.241716 0.219157 0.225692 0.223278 0.223277 0.225690 0.219147 0.00000 -9.91397 -9.90794 -9.90354 -9.90352 -9.89689 -9.89688 -9.88877 -9.88876 -9.88502 -9.88502 -9.87041 -9.87018 -0.88813 -0.78479 -0.72398 -0.71547 -0.69385 -0.68923 -0.64653 -0.64545 -0.64199 -0.57492 -0.56855 -0.56826 -0.54213 -0.50650 -0.50172 -0.48774 -0.43825 -0.43393 -0.42489 -0.39708 -0.38817 -0.38699 -0.37463 -0.37315 -0.37260 -0.36648 -0.36048 -0.35302 -0.34780 -0.34138 -0.33362 -0.33181 -0.32838 -0.31726 -0.30849 -0.30775 -0.30333 -0.30064 -0.29052 -0.28750 -0.28453 -0.22425 -0.21478 -0.19392 -0.16094 -0.04011 -0.03983 0.01179 0.05481 0.07175 0.08387 0.08448 0.09604 0.10178 0.10623 0.11397 0.12582 0.12856 0.13423 0.13523 0.14644 0.14786 0.15228 0.15280 0.15664 0.16154 0.16458 0.16827 0.17355 0.17798 0.17975 0.18479 0.19357 0.19687 0.19747 0.20111 0.20506 0.20833 0.22100 0.22347 0.23171 0.24055 0.24595 0.25458 0.25846 0.26283 0.26698 0.27263 0.28768 0.29622 0.30864 0.31213 0.32378 0.32853 0.33837 0.34315 0.35337 0.35496 0.36867 0.37196 0.37237 0.37327 0.37722 0.38389 0.39081 0.40948 0.40981 0.42190 0.43032 0.44072 0.44282 0.44900 0.45591 0.45858 0.47133 0.47634 0.48216 0.49306 0.49593 0.51865 0.52697 0.54198 0.56079 0.56582 0.57832 0.58826 0.59893 0.63107 0.63217 0.64329 0.64510 0.68077 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15917 0.83097 0.81448 0.80852 0.96533 1.13809 0.98819 0.10987 0.41299 0.13603 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0.93073 0.92400 0.88262 0.22923 0.22155 0.18041 1.17417 0.81429 0.72093 0.72948 0.93077 0.92401 0.88257 0.22928 0.22156 0.18036 1.17427 0.81431 0.72575 0.69251 0.92255 0.88285 0.89089 0.22738 0.18083 0.18128 1.17427 0.81431 0.72576 0.69246 0.92256 0.88284 0.89090 0.22739 0.18082 0.18129 0.51255 0.23792 0.51281 0.28065 0.51255 0.23793 0.51281 0.28066 0.51618 0.24615 0.51618 0.24615 0.51501 0.24225 0.51501 0.24225 0.51630 0.25891 0.50924 0.26047 0.50945 0.25249 0.50950 0.25316 0.50923 0.26048 0.50946 0.25248 0.50950 0.25316 0.51192 0.26303 0.51121 0.26700 0.51166 0.26974 0.51166 0.26974 0.51121 0.26700 0.51191 0.26305 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 N 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 -0.363635 -0.016879 0.448609 0.448633 0.325606 0.325602 -0.535874 -0.535891 -0.420171 -0.420155 -0.420659 -0.420676 -0.254380 -0.807432 -0.807421 -0.692628 -0.692589 0.249523 0.206542 0.249519 0.206532 0.237662 0.237662 0.242741 0.242742 0.224796 0.230287 0.238055 0.237336 0.230287 0.238065 0.237333 0.225048 0.221792 0.218596 0.218594 0.221789 0.225037 0.00000 -7.33085065e-01 5.11325498e-05 -2.22324472e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8633 0.0001 -0.0006 1.8633 -101.6156 -99.4750 -100.2952 0.0010 -0.0007 -1.8594 -1.1537 0.9870 0.1667 0.0010 -0.0007 -1.8594 -11.4065 0.0114 0.1128 -11.9126 0.0023 0.0167 19.3144 0.0209 0.0360 10.8649 -2101.5459 -1961.8023 -942.6900 -0.1231 -0.1224 -0.1517 -8.5359 -0.1783 27.6604 -716.9703 -529.1346 -491.6726 3.6160 -0.0467 -0.0519 0 -676.1236719 3.837E-9 1.455E-5 -0.8577165,0.7337925,0.123924,0.0007521,-0.0004999,-1.3824541 C01 [X(C16H21N1)] -0.7330851 0.0000511 -0.0002223 @ 0.000036918 0.000053434 -0.000013199 -0.000032909 0.000009361 0.000003105 -0.000016923 0.000025378 0.000016928 0.000003403 -0.000018801 -0.000016353 -0.000014410 -0.000017297 0.000026727 -0.000011327 -0.000088680 -0.000001735 0.000003156 -0.000002688 -0.000007588 0.000002615 0.000004819 0.000007584 0.000017595 -0.000001858 -0.000005063 0.000018261 0.000004828 -0.000001855 0.000005690 0.000001316 -0.000041340 0.000005371 0.000041619 0.000031438 0.000005494 0.000000116 0.000001101 0.000001906 -0.000011617 0.000010808 0.000001238 -0.000013996 -0.000005657 0.000001147 0.000012069 0.000005774 0.000002378 -0.000009946 -0.000007601 -0.000001930 -0.000001663 0.000005666 0.000003923 0.000000722 -0.000000318 0.000001090 0.000009172 -0.000006942 0.000005116 0.000001343 0.000002788 -0.000007062 -0.000001047 0.000004653 -0.000006014 0.000000906 -0.000005112 -0.000005637 0.000012991 0.000006149 -0.000005596 -0.000008275 -0.000007219 -0.000001378 -0.000000012 0.000000069 0.000003122 -0.000006370 0.000002057 -0.000001109 -0.000007678 -0.000001134 -0.000002611 -0.000003352 -0.000004326 -0.000001990 0.000000071 -0.000004500 0.000002796 0.000007261 0.000006364 -0.000002675 0.000002980 0.000004386 0.000001158 0.000000409 -0.000007518 -0.000003560 -0.000001023 0.000003039 -0.000003820 -0.000003742 -0.000003371 -0.000003466 0.000003564 0.000003338 -0.000003694 0.000001152 -0.000002408 0.000003736 0.000004534 0.000001263 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,7,8,13,9,10,11,12,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38NC3C3C3C3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s3;s4;s5;s6s11;s9s10;s5;s6;s7;s8;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000265250 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:16,17,14,15,7,8,13,9,10,11,12,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38NC3C3C3C3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s3;s4;s5;s6s11;s9s10;s5;s6;s7;s8;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22953.inp" -scrdir="/scratch/" chk=000265250-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265250 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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| 0.000118 0.000023 0.018974 0.005100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.189085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.7012607500 212 492 212 62 62 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 38 38 38 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 0 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,7,8,13,9,10,11,12,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38NC3C3C3C3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s3;s4;s5;s6s11;s9s10;s5;s6;s7;s8;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446698 0.000000 2.478036 1.425974 0.000000 2.478147 1.425992 2.488889 0.000000 1.413119 2.538670 3.472585 3.345642 0.000000 1.413119 2.538697 3.345359 3.473017 2.310320 0.000000 2.946026 2.583849 1.524206 3.896480 3.713003 3.488685 0.000000 2.946297 2.583915 3.896515 1.524216 3.489428 3.713826 5.167394 0.000000 3.763544 2.440629 1.417351 2.843486 4.732563 4.638348 2.541131 4.366989 0.000000 3.763613 2.440635 2.843479 1.417352 4.638457 4.732957 4.366970 2.541108 2.441496 0.000000 2.262926 3.663400 4.552457 4.492910 1.400357 2.300071 4.513901 4.401578 5.901970 5.855288 0.000000 2.262923 3.663408 4.492842 4.552595 2.300066 1.400357 4.401302 4.514230 5.855282 5.902115 1.441062 0.000000 4.266835 2.820137 2.461597 2.461602 5.210364 5.210529 3.847616 3.847608 1.410568 1.410569 6.452300 6.452381 0.000000 2.555991 3.053263 3.828499 3.571130 1.503062 3.743929 4.203070 3.757975 4.835330 4.630332 2.637066 3.779952 5.176044 0.000000 2.556011 3.053349 3.570712 3.829279 3.743940 1.503063 3.756838 4.204383 4.630226 4.836132 3.779952 2.637051 5.176453 5.089274 0.000000 3.868011 3.565695 2.558845 4.774720 4.154910 4.640346 1.552422 6.031413 3.239448 5.137449 5.018394 5.277549 4.512675 4.183847 5.188312 0.000000 3.868494 3.565840 4.774856 2.558865 4.641323 4.156195 6.031577 1.552422 5.137540 3.239405 5.278168 5.019141 4.512682 5.189556 4.185869 7.130722 0.000000 2.488459 2.694989 2.171194 4.113809 3.184133 2.717960 1.103390 5.150386 3.442211 4.881802 3.699453 3.460249 4.624077 3.989907 3.140798 2.175565 5.954747 0.000000 3.822708 3.363976 2.157243 4.570210 4.733466 4.107922 1.107890 5.900026 2.746225 4.846231 5.426675 5.099379 4.113639 5.303384 3.993837 2.176516 6.575506 1.779652 0.000000 2.488790 2.695111 4.113906 2.171234 2.718964 3.184945 5.150436 1.103388 4.881875 3.442220 3.460606 3.699757 4.624113 3.142303 3.991046 5.954620 2.175575 4.926773 5.984411 0.000000 3.822875 3.363989 4.570166 2.157231 4.108546 4.734186 5.899931 1.107889 4.846163 2.746159 5.099525 5.426904 4.113561 3.994976 5.304639 6.575217 2.176483 5.984281 6.676257 1.779645 0.000000 4.646256 3.434471 2.172465 3.940458 5.573257 5.429440 2.724011 5.463832 1.096981 3.435900 6.695055 6.621173 2.177036 5.642279 5.324979 3.176746 6.193306 3.770827 2.591193 5.961157 5.922717 0.000000 4.646358 3.434481 3.940450 2.172466 5.429669 5.573798 5.463812 2.723964 3.435897 1.096981 6.621215 6.695257 2.177033 5.325305 5.643353 6.193195 3.176625 5.961083 5.922796 3.770798 2.591115 4.342434 0.000000 3.314907 4.670015 5.528751 5.435742 2.213356 3.354309 5.399679 5.221277 6.866531 6.790420 1.089543 2.269239 7.411764 3.012091 4.802709 5.695831 6.129040 4.575889 6.333702 4.206022 5.793575 7.634671 7.511717 0.000000 3.314904 4.670031 5.435721 5.528888 3.354305 2.213356 5.221070 5.399979 6.790477 6.866708 2.269236 1.089544 7.411901 4.802713 3.012066 6.128484 5.696594 4.205733 5.793510 4.576113 6.333917 7.511754 7.634909 2.749594 0.000000 5.362702 3.916004 3.451861 3.451866 6.283646 6.283836 4.717407 4.717388 2.177063 2.177064 7.542298 7.542395 1.095867 6.153943 6.154413 5.256264 5.256244 5.582114 4.836501 5.582134 4.836405 2.507785 2.507781 8.491033 8.491199 0.000000 2.896936 3.046823 3.410006 3.725062 2.180859 4.168140 3.651229 4.296437 4.305270 4.545226 3.370407 4.385310 4.801136 1.107247 5.387221 3.323263 5.759550 3.656008 4.748623 3.901035 4.512745 4.968988 5.332889 3.791372 5.422126 5.717712 0.000000 2.922528 3.095998 4.047877 3.141787 2.182220 4.182743 4.769178 3.105348 4.832801 4.109899 3.353567 4.380344 4.863366 1.107555 5.410536 4.852086 4.613949 4.698594 5.833501 2.622837 3.094729 5.736881 4.624703 3.760787 5.411905 5.780138 1.777848 0.000000 3.446811 4.129084 4.870499 4.629541 2.138262 4.440859 5.067688 4.632341 5.897649 5.695919 2.777675 4.143036 6.257511 1.102798 5.881097 4.871331 6.027994 4.749765 6.171165 3.884723 4.777571 6.655570 6.332803 2.727733 5.046808 7.213759 1.785859 1.785031 0.000000 2.896942 3.046862 3.724582 3.410922 4.168446 2.180853 4.295317 3.652801 4.545090 4.306241 4.385406 3.370289 4.801611 5.387720 1.107244 5.758469 3.325572 3.899592 4.511523 3.657306 4.750234 5.332524 4.970318 5.422256 3.791151 5.718269 5.734000 5.487262 6.255102 0.000000 2.922601 3.096190 3.141412 4.048711 4.182492 2.182244 3.104084 4.770432 4.109856 4.833683 4.380276 3.353678 4.863873 5.410064 1.107557 4.612566 4.854058 2.621226 3.093428 4.699655 5.834657 4.624391 5.738008 5.411793 3.760972 5.780699 5.486230 5.800021 6.260612 1.777846 0.000000 3.446814 4.129158 4.629144 4.871264 4.440856 2.138253 4.631191 5.069041 5.695826 5.898481 4.143011 2.777632 6.257951 5.881095 1.102797 6.026637 4.873524 3.883211 4.776399 4.750926 6.172505 6.332480 6.656720 5.046777 2.727669 7.214282 6.254552 6.261142 6.557491 1.785851 1.785029 0.000000 3.588637 3.469130 2.844818 4.609248 3.522493 4.543417 2.203011 5.702255 3.660050 5.121920 4.447811 4.992373 4.735116 3.289663 5.382304 1.104732 6.954990 2.529475 3.102166 5.505623 6.147859 3.836750 6.126350 5.007487 5.908030 5.545152 2.355574 4.022568 3.875976 5.941202 5.017502 6.228888 0.000000 4.584006 4.498836 3.512996 5.785637 4.781560 5.135796 2.199460 6.995580 4.216301 6.202109 5.411652 5.611046 5.546355 4.913389 5.647251 1.105251 8.049005 2.515239 2.503400 6.832877 7.589615 4.008504 7.269865 5.988899 6.331838 6.256384 4.089365 5.710765 5.450114 6.358234 5.004393 6.346647 1.786930 0.000000 4.611560 3.997667 2.819442 5.000651 4.963570 5.494271 2.209009 6.369649 2.988611 5.061027 5.966087 6.249914 4.208248 4.785828 5.927849 1.105302 7.478884 3.104750 2.551046 6.455736 6.800646 2.660099 6.060477 6.657203 7.138639 4.761532 3.821358 5.285083 5.516847 6.361309 5.288996 6.832915 1.786389 1.790063 0.000000 4.611964 3.997753 5.000724 2.819426 5.495079 4.964760 6.369762 2.209005 5.061058 2.988520 6.250443 5.966791 4.208197 5.928866 4.787829 7.478846 1.105302 6.455814 6.800897 3.104755 2.551012 6.060528 2.659931 7.139107 6.657965 4.761455 6.362158 5.290153 6.834039 3.823658 5.287111 5.519063 7.399080 8.440979 7.684612 0.000000 4.584529 4.498989 5.785774 3.513012 5.136939 4.782965 6.995752 2.199460 6.202184 4.216234 5.611787 5.412515 5.546335 5.648761 4.915542 8.048982 1.105251 6.833030 7.589917 2.515252 2.503354 7.269958 4.008347 6.332526 5.989792 6.256324 6.359565 5.006063 6.348345 4.091771 5.712815 5.452557 7.782751 8.951610 8.440980 1.790064 0.000000 3.589251 3.469361 4.609511 2.844879 4.544476 3.523963 5.702582 2.203015 5.122136 3.660068 4.993165 4.448747 4.735217 5.383515 3.291947 6.955175 1.104727 5.505906 6.148314 2.529494 3.102142 6.126604 3.836678 5.908766 5.008439 5.545228 5.942198 5.018813 6.230221 2.358076 4.024821 3.878420 6.884649 7.782968 7.399304 1.786385 1.786922 0.000000 C16H21N 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 0 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,7,8,13,9,10,11,12,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38NC3C3C3C3C3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s3;s4;s5;s6s11;s9s10;s5;s6;s7;s8;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5403209 0.4721421 0.3523082 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= 10440 NPrTT= 52423 LenC2= 9882 LenP2D= 32662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.20D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -675.753043007708 -675.853265731887 -0.100222724178 -676.054129334157 -0.200863602270 -675.544877195998 0.509252138159 -676.066084957924 -0.521207761926 -676.123331361431 -0.057246403507 -676.123819684146 -0.000488322715 -676.123872334865 -0.000052650718 -676.123874239767 -0.000001904902 -676.123681778021 0.000192461746 -676.123682304209 -0.000000526188 -676.123682192827 0.000000111381 -676.123682366173 -0.000000173345 -676.123682372386 -0.000000006213 -676.123682373391 -0.000000001005 -676.123682373462 -0.000000000071 -676.123682373459 0.000000000003 -676.123682373 17 6.724648259806e+02 -4.023911909640e+03 1.447622140536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737066. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.30D-15 1.00D-09 XBig12= 3.23D+02 8.78D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 5.89D+01 2.94D+00. 114 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 2.34D-01 6.31D-02. 114 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 6.46D-05 6.93D-04. 63 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 9.94D-09 9.99D-06. 6 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 6.08D-13 7.60D-08. 1 vectors produced by pass 6 Test12= 9.30D-15 1.00D-09 XBig12= 6.27D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.342 0.036 172.036 -0.004 5.048 145.877 370.441 0.102 288.374 -0.021 22.316 257.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3245.600S Mon Mar 5 10:41:52 2018 -14.02968 -9.94170 -9.91674 -9.91672 -9.91398 -9.91398 -9.90794 -9.90354 -9.90352 -9.89689 -9.89688 -9.88877 -9.88877 -9.88502 -9.88502 -9.87042 -9.87018 -0.88814 -0.78479 -0.72398 -0.71547 -0.69385 -0.68923 -0.64653 -0.64545 -0.64199 -0.57492 -0.56856 -0.56826 -0.54213 -0.50650 -0.50172 -0.48775 -0.43825 -0.43393 -0.42489 -0.39708 -0.38817 -0.38699 -0.37463 -0.37315 -0.37260 -0.36648 -0.36048 -0.35302 -0.34780 -0.34138 -0.33363 -0.33181 -0.32838 -0.31727 -0.30849 -0.30775 -0.30333 -0.30064 -0.29052 -0.28750 -0.28453 -0.22426 -0.21478 -0.19392 -0.16094 -0.04011 -0.03983 0.01178 0.05481 0.07175 0.08387 0.08449 0.09603 0.10177 0.10623 0.11396 0.12581 0.12856 0.13423 0.13523 0.14644 0.14786 0.15227 0.15280 0.15664 0.16154 0.16458 0.16827 0.17355 0.17798 0.17975 0.18479 0.19356 0.19687 0.19748 0.20111 0.20504 0.20832 0.22098 0.22347 0.23171 0.24055 0.24594 0.25458 0.25847 0.26282 0.26697 0.27263 0.28769 0.29622 0.30863 0.31211 0.32378 0.32853 0.33836 0.34316 0.35337 0.35496 0.36867 0.37195 0.37237 0.37327 0.37721 0.38389 0.39081 0.40948 0.40981 0.42189 0.43030 0.44074 0.44282 0.44900 0.45592 0.45855 0.47131 0.47634 0.48215 0.49306 0.49590 0.51864 0.52697 0.54198 0.56078 0.56581 0.57832 0.58827 0.59893 0.63106 0.63217 0.64327 0.64507 0.68077 0.70816 0.72437 0.72994 0.75400 0.78735 0.80281 0.84511 0.85501 0.88769 0.89378 0.91352 0.93458 0.94621 0.95829 0.98634 0.99345 1.00864 1.01393 1.03767 1.04213 1.06842 1.07084 1.08584 1.08606 1.09068 1.10716 1.12354 1.12492 1.14732 1.15021 1.16583 1.19005 1.20177 1.23117 1.23277 1.23515 1.24929 1.27015 1.27664 1.30249 1.32908 1.33717 1.39399 1.40633 1.46711 1.58975 22.32538 22.44432 22.47749 22.55936 22.58597 22.60784 22.61582 22.61683 22.65478 22.66832 22.67543 22.67736 22.69897 22.71540 22.77067 22.80702 31.58560 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 N 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 -0.363550 -0.016723 0.448554 0.448587 0.325471 0.325467 -0.535884 -0.535901 -0.420139 -0.420126 -0.420604 -0.420617 -0.254428 -0.807387 -0.807378 -0.692609 -0.692573 0.249529 0.206541 0.249525 0.206530 0.237641 0.237641 0.242727 0.242727 0.224807 0.230279 0.238052 0.237335 0.230279 0.238062 0.237332 0.225044 0.221794 0.218585 0.218583 0.221791 0.225034 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 N C C C C C C C C C C C C C C C C -0.363550 -0.016723 0.448554 0.448587 0.325471 0.325467 -0.079813 -0.079845 -0.182498 -0.182484 -0.177877 -0.177890 -0.029621 -0.101722 -0.101705 -0.027186 -0.027165 0.00000 7.33098923e-01 9.64427988e-04 3.73891454e-05 2.02341780e+02 3.55438544e-02 1.72035873e+02 -3.79077072e-03 5.04807557e+00 1.45877291e+02 -14.8150 -3.9699 -0.0006 0.0001 0.0005 3.9417 34.1379 37.1656 59.2486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1004 36.8520 59.2007 66.7488 67.2437 87.4080 103.1155 113.9430 137.3503 157.4807 192.5247 221.1955 223.7875 224.2264 283.2589 288.8137 304.9149 343.3405 371.3135 384.4260 446.2574 491.4377 532.5913 533.3312 558.6593 594.5780 617.8626 642.2289 651.0589 707.3310 746.3685 766.7645 772.2558 784.5337 789.6435 812.4305 833.3947 868.9343 911.4839 961.1957 965.5777 971.8301 981.4291 990.6464 1007.6499 1029.9508 1030.0711 1039.7918 1043.9794 1046.7330 1059.2058 1064.9033 1080.7732 1110.5122 1178.6963 1214.3356 1227.0913 1237.4675 1250.3438 1261.8987 1271.9859 1313.3970 1314.6932 1328.3715 1334.6551 1372.4142 1385.6715 1386.1441 1391.2699 1401.9611 1406.1354 1455.6854 1459.9134 1460.3292 1464.5175 1468.6163 1471.9295 1474.0774 1475.8662 1476.2916 1477.0705 1487.5418 1488.4045 1538.3230 1573.4759 1594.6794 1598.4615 2964.2945 2965.6970 2980.8662 2980.9769 2988.4274 2988.5373 3030.8666 3031.2754 3057.1496 3057.3665 3079.3403 3079.5272 3086.3049 3086.5966 3089.1959 3089.4903 3115.2182 3123.8450 3151.4052 3197.2105 3218.3195 2.5037 2.5535 3.4626 2.0790 3.4192 1.0311 1.6155 2.4299 3.2413 2.4679 1.5728 1.1196 1.7168 3.2157 3.0919 2.9836 2.1856 3.4068 3.0752 3.5947 3.0907 3.1068 3.9462 4.5702 3.3809 4.1352 3.1857 3.4910 5.6044 3.9525 4.7562 1.2078 1.8281 1.1857 1.2613 2.2650 1.3284 2.8722 1.3710 2.2035 1.5792 2.2483 1.3415 4.8581 2.0740 2.1628 1.5170 1.4198 1.4550 1.4598 2.1202 1.9837 1.6133 1.5027 1.1497 1.4081 3.5558 1.4346 1.6897 2.1037 1.4726 2.4071 1.5158 1.8631 6.1126 4.3333 1.2211 1.3750 2.3177 1.2213 1.3059 2.2635 1.0511 1.0495 2.4247 1.1113 1.1700 1.0561 1.2607 1.0748 1.0771 1.0955 1.1041 4.9559 5.3444 7.3461 6.1450 1.0386 1.0384 1.0348 1.0348 1.0650 1.0649 1.0972 1.0973 1.0966 1.0966 1.0994 1.0993 1.1009 1.1008 1.0964 1.0962 1.0855 1.0915 1.0991 1.0923 1.1038 0.0017 0.0020 0.0071 0.0055 0.0091 0.0046 0.0101 0.0186 0.0360 0.0361 0.0343 0.0323 0.0507 0.0953 0.1462 0.1466 0.1197 0.2366 0.2498 0.3130 0.3626 0.4421 0.6595 0.7659 0.6217 0.8613 0.7165 0.8484 1.3996 1.1651 1.5610 0.4184 0.6424 0.4300 0.4634 0.8808 0.5436 1.2778 0.6711 1.1994 0.8675 1.2511 0.7613 2.8090 1.2407 1.3518 0.9483 0.9044 0.9343 0.9424 1.4015 1.3254 1.1103 1.0918 0.9411 1.2234 3.1546 1.2943 1.5564 1.9737 1.4038 2.4465 1.5436 1.9370 6.4152 4.8088 1.3814 1.5565 2.6432 1.4143 1.5213 2.8260 1.3199 1.3187 3.0641 1.4122 1.4935 1.3521 1.6179 1.3802 1.3845 1.4282 1.4412 6.9099 7.7960 11.0066 9.2507 5.3768 5.3812 5.4173 5.4180 5.6037 5.6037 5.9383 5.9407 6.0384 6.0391 6.1420 6.1424 6.1784 6.1792 6.1646 6.1647 6.2065 6.2757 6.4311 6.5788 6.7357 0.3130 0.0436 0.0518 0.0046 0.0119 0.0330 0.1971 0.4181 0.0027 2.3147 0.1496 0.7643 0.9026 0.7030 0.0136 0.3693 3.0549 11.1737 3.6471 0.1146 1.7678 1.0344 1.1218 0.2787 1.0377 2.8624 0.3849 0.5780 2.2691 2.6682 0.3121 65.5754 22.2024 9.1426 10.3615 26.8769 0.0244 14.7734 0.0097 1.9564 0.0496 0.8014 0.3367 10.0074 1.7178 3.4771 2.0178 0.1348 8.8057 6.6639 22.0831 1.0130 0.1863 4.7486 2.4236 4.9552 0.0076 0.4317 2.1261 0.8155 3.7608 4.5556 1.4393 11.9067 3.8005 0.9366 11.9125 6.7423 72.5698 26.1868 8.9537 7.1473 0.0682 24.9265 73.9583 5.9817 0.0204 0.7217 5.1904 12.9075 8.2760 16.3138 9.3662 6.2491 3.7193 8.9635 0.0424 73.5957 19.2488 75.4200 1.4302 52.0491 0.3860 0.0244 47.8825 0.5191 0.0021 72.9921 17.5669 19.8667 67.0174 6.6013 34.2310 0.0499 24.4896 34.2145 9.2087 6.9960 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 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