Gaussian 09 GINC-KIMIK2030 CBGUSER 000036135 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.1799999999999 0 1 AuxInfo=1/0/N:18,19,16,17,11,13,14,12,6,8,15,7,9,5,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,15.3,19.1/rA:42O1NNNCCC3CC3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s7s8;s1s3s5;s7;s3;s9;s4s12;s4;s11;s13s16;s15;s15;s5;s6;s6;s8;s8;s2;s11;s12;s12;s3;s13;s14;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4921.inp" -scrdir="/scratch/" chk=000036135.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000036135 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 19 19 10 5 8 25 10 12 29 14 15 34 6 10 20 7 21 22 9 11 9 23 24 13 16 26 14 27 28 17 30 31 32 18 19 33 17 35 36 37 38 39 40 41 42 1.2282 1.4627 1.4679 1.0208 1.3844 1.445 1.0157 1.4572 1.4563 1.0198 1.5317 1.496 1.0981 1.5078 1.0976 1.0984 1.4059 1.4009 1.5089 1.0961 1.0969 1.4014 1.3944 1.087 1.5217 1.0962 1.0957 1.3946 1.0871 1.0949 1.0973 1.5261 1.5255 1.0976 1.3932 1.0861 1.0861 1.0965 1.096 1.0946 1.0958 1.0954 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 8 10 10 12 14 14 15 2 2 2 6 6 10 5 5 5 7 7 21 6 6 9 2 2 2 9 9 23 7 7 8 1 1 3 7 7 16 3 3 3 14 14 27 9 9 17 4 4 4 12 12 31 4 4 4 18 18 19 11 11 17 13 13 16 15 15 15 37 37 38 15 15 15 40 40 41 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 25 25 12 29 29 15 34 34 6 10 20 10 20 20 7 21 22 21 22 22 9 11 11 9 23 24 23 24 24 8 13 13 3 5 5 16 26 26 14 27 28 27 28 28 17 30 30 12 31 32 31 32 32 18 19 33 19 33 33 17 35 35 16 36 36 37 38 39 38 39 39 40 41 42 41 42 42 110.409 109.5029 108.8602 123.1642 119.4203 117.3995 110.924 109.7148 109.8846 110.54 106.6171 109.1795 110.0056 110.7606 109.6452 112.5423 108.9362 110.6079 109.4681 108.0807 107.0529 120.2522 120.0317 119.6597 113.7022 107.873 109.3705 109.5767 108.8879 107.2319 120.5265 119.5051 119.8977 125.8946 121.8502 112.2463 120.339 120.318 119.3429 111.2232 108.67 107.1382 110.7279 110.8382 108.1114 120.3896 120.3055 119.3049 110.3357 112.1295 110.4674 106.5084 109.6681 107.6094 110.284 109.4447 109.8726 111.0502 108.7693 107.3676 120.0412 119.9695 119.9894 120.0461 119.9667 119.9871 110.2436 111.868 112.5186 107.1261 106.0211 108.7585 111.112 110.7429 111.4925 107.509 107.9934 107.827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 25 25 25 5 5 5 25 25 25 12 12 29 29 10 10 10 29 29 29 15 15 15 34 34 34 14 14 14 34 34 34 2 2 2 10 10 10 20 20 20 2 2 6 6 20 20 5 5 21 21 22 22 6 6 11 11 6 6 9 9 2 2 23 23 24 24 7 7 8 8 7 7 26 26 3 3 3 27 27 27 28 28 28 9 9 30 30 4 4 4 19 19 19 33 33 33 4 4 4 18 18 18 33 33 33 11 11 35 35 2 2 2 2 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 9 9 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 6 10 20 6 10 20 9 23 24 9 23 24 1 5 1 5 14 27 28 14 27 28 12 31 32 12 31 32 18 19 33 18 19 33 7 21 22 7 21 22 7 21 22 1 3 1 3 1 3 9 11 9 11 9 11 8 13 8 13 16 26 16 26 7 13 7 13 7 13 17 30 17 30 17 35 17 35 4 31 32 4 31 32 4 31 32 16 36 16 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 13 36 13 36 65.2018 -175.2551 -56.878 -54.6451 64.898 -176.7249 -50.5279 -172.2678 71.4168 69.7056 -52.0343 -168.3497 0.0116 178.941 -178.4973 0.4322 -90.0098 32.1302 148.7185 88.5272 -149.3328 -32.7444 179.5732 61.0276 -58.9968 -58.8378 -177.3833 62.5923 -59.6096 177.9396 60.2808 178.901 56.4502 -61.2087 -47.7391 -169.3335 73.264 -165.2174 73.1881 -44.2143 73.4073 -48.1872 -165.5896 -31.3164 149.7046 88.5726 -90.4064 -149.3877 31.6333 17.638 -165.1022 138.9295 -43.8107 -104.8006 72.4592 -4.078 178.984 178.652 1.714 -178.4912 1.5168 -1.2152 178.7929 20.1097 -162.9643 140.8984 -42.1756 -102.1021 74.8239 -1.2661 178.6881 -178.2236 1.7305 0.2478 -179.761 -179.7602 0.231 178.7962 -59.2757 56.8927 57.8567 179.7848 -64.0467 -62.1222 59.8058 175.9743 0.3013 -179.7447 -179.6533 0.3007 -167.8452 -48.7531 74.0334 -46.343 72.749 -164.4644 71.6004 -169.3075 -46.521 -59.0834 -178.4952 61.4416 178.9244 59.5126 -60.5506 60.1341 -59.2778 -179.341 0.2139 -179.74 -179.7773 0.2687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 10687 LenP2D= 33588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.25D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00163 0.00429 0.00465 0.00485 0.00663 0.00771 0.00946 0.01032 0.01160 0.01340 0.01407 0.01607 0.01930 0.02109 0.02116 0.02121 0.02165 0.02168 0.02172 0.02358 0.02433 0.03311 0.03586 0.04324 0.04397 0.04425 0.04536 0.04660 0.05009 0.05264 0.05529 0.05576 0.05591 0.05657 0.05694 0.05710 0.05873 0.05916 0.06661 0.06851 0.08680 0.08931 0.09209 0.09579 0.09932 0.10355 0.12042 0.12159 0.12537 0.13064 0.15276 0.15888 0.15992 0.15999 0.16000 0.16000 0.16000 0.16002 0.16023 0.16033 0.16074 0.16169 0.16977 0.17997 0.18507 0.20100 0.21564 0.22000 0.22184 0.22292 0.22654 0.23996 0.24419 0.24567 0.25078 0.27264 0.27779 0.29434 0.29954 0.30258 0.30429 0.30770 0.32419 0.33643 0.33856 0.33896 0.33969 0.33994 0.34022 0.34084 0.34101 0.34120 0.34129 0.34132 0.34159 0.34171 0.34208 0.34295 0.34379 0.34889 0.35155 0.35201 0.35267 0.35432 0.35953 0.37756 0.39544 0.40337 0.41540 0.41789 0.44048 0.44481 0.44856 0.45129 0.46042 0.46428 0.46791 0.48635 0.86100 RFO step: Lambda=-2.48008900D-08. 1 2 3 0.00138219 0.00000180 0.00000000 0.00000103 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.40378 2.79930 2.78808 1.94581 2.60711 2.78142 1.92906 2.79075 2.81534 1.94817 2.94371 2.90215 2.09692 2.88290 2.09394 2.09567 2.68744 2.68133 2.89990 2.08980 2.09955 2.67724 2.66597 2.07423 2.92201 2.08948 2.08670 2.66619 2.07534 2.09053 2.11152 2.91925 2.91440 2.11712 2.67431 2.07076 2.07088 2.08938 2.08791 2.08830 2.09239 2.08689 2.08885 1.97899 1.91706 1.98918 2.13098 2.07344 2.07845 2.03171 1.92567 1.92511 1.95178 1.87080 1.88084 1.91984 1.90562 1.93473 1.94877 1.93435 1.87156 1.92098 1.92201 1.86366 2.10971 2.09586 2.07751 2.01490 1.88732 1.89678 1.92029 1.88767 1.84982 2.10683 2.08470 2.09110 2.14334 2.10580 2.03405 2.11593 2.07681 2.09045 1.96874 1.86536 1.91565 1.91005 1.91068 1.89148 2.11476 2.08068 2.08774 1.90603 1.89917 1.98196 1.90817 1.89645 1.87090 1.93335 1.89239 1.93358 1.93267 1.88453 1.88705 2.08791 2.09655 2.09873 2.08550 2.09828 2.09941 1.92651 1.91616 1.95462 1.90003 1.87644 1.88868 1.94290 1.93404 1.92028 1.88059 1.88959 1.89497 1.03800 -3.13973 -1.05643 -1.21001 0.89545 2.97874 -0.69965 -2.85866 1.42397 1.51086 -0.64815 -2.64870 0.00099 -3.13966 3.11481 -0.02585 -1.62491 0.47501 2.52267 1.54454 -2.63872 -0.59107 3.07789 0.99614 -1.08590 -0.99458 -3.07634 1.12481 -1.26716 2.89195 0.82381 2.80504 0.68097 -1.38718 -0.84824 -2.99662 1.25859 -2.92489 1.20990 -0.81807 1.23161 -0.91678 -2.94475 -0.98347 2.15721 1.14213 -2.00038 -3.03178 0.10889 0.36833 -2.78955 2.52431 -0.63357 -1.70878 1.41653 -0.05312 3.12415 3.10459 -0.00133 -3.11776 0.02141 0.00785 -3.13617 0.20455 -2.97285 2.34613 -0.83127 -1.92397 1.18181 -0.00805 3.13672 -3.11429 0.03048 -0.00503 3.13731 3.13900 -0.00184 3.10213 -1.10488 0.93169 1.02804 3.10421 -1.14241 -1.04265 1.03352 3.07009 0.01092 -3.13057 -3.13386 0.00783 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0.00002 -0.00006 0.00002 -0.00003 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00005 0.00012 0.00011 0.00007 -0.00010 -0.00006 -0.00001 -0.00020 -0.00016 -0.00012 -0.00001 -0.00001 -0.00015 -0.00015 0.00109 0.00108 0.00116 0.00123 0.00123 0.00130 0.00062 0.00065 0.00057 0.00057 0.00059 0.00052 0.00024 0.00026 0.00021 0.00029 0.00031 0.00026 0.00012 0.00015 0.00016 0.00011 0.00014 0.00015 0.00014 0.00017 0.00018 -0.00018 -0.00018 -0.00015 -0.00015 -0.00015 -0.00015 -0.00020 -0.00017 -0.00024 -0.00021 -0.00026 -0.00023 0.00011 -0.00001 0.00008 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00006 0.00018 -0.00002 0.00010 0.00004 0.00016 0.00010 0.00001 -0.00002 -0.00011 -0.00006 -0.00004 -0.00004 -0.00002 -0.00013 -0.00012 -0.00010 -0.00025 -0.00024 -0.00022 -0.00024 -0.00023 -0.00021 -0.00013 -0.00006 -0.00005 0.00003 0.00016 0.00018 0.00013 0.00016 0.00017 0.00012 0.00018 0.00019 0.00014 0.00002 0.00002 -0.00002 0.00005 0.00004 0.00001 0.00006 0.00006 0.00002 0.00011 0.00004 0.00009 0.00002 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0.00002 0.00001 0.00000 0.00057 0.00068 0.00063 0.00074 0.00085 0.00080 -0.00103 -0.00092 -0.00104 -0.00103 -0.00092 -0.00104 0.00004 0.00024 -0.00045 -0.00025 0.00215 0.00219 0.00224 0.00264 0.00268 0.00273 0.00150 0.00154 0.00150 0.00141 0.00145 0.00140 0.00033 0.00028 0.00025 0.00043 0.00037 0.00035 0.00037 0.00045 0.00047 0.00021 0.00029 0.00031 0.00022 0.00030 0.00032 -0.00228 -0.00247 -0.00221 -0.00240 -0.00218 -0.00237 -0.00078 -0.00071 -0.00078 -0.00071 -0.00084 -0.00077 0.00029 0.00011 0.00022 0.00004 -0.00013 -0.00013 -0.00006 -0.00006 0.00064 0.00083 0.00062 0.00080 0.00068 0.00086 0.00005 0.00001 -0.00013 -0.00016 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00005 0.00000 -0.00017 -0.00010 -0.00015 -0.00017 -0.00010 -0.00015 -0.00012 -0.00005 -0.00008 -0.00002 -0.00003 -0.00005 -0.00006 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00044 -0.00048 -0.00046 -0.00048 -0.00051 -0.00050 -0.00044 -0.00048 -0.00046 0.00010 0.00004 0.00010 0.00004 2.40367 2.79928 2.78800 1.94577 2.60718 2.78149 1.92904 2.79076 2.81528 1.94819 2.94366 2.90222 2.09693 2.88297 2.09394 2.09567 2.68747 2.68133 2.90006 2.08980 2.09955 2.67721 2.66600 2.07424 2.92197 2.08952 2.08670 2.66623 2.07535 2.09056 2.11154 2.91922 2.91442 2.11718 2.67430 2.07076 2.07088 2.08939 2.08793 2.08831 2.09239 2.08690 2.08887 1.97880 1.91726 1.98904 2.13082 2.07351 2.07852 2.03163 1.92565 1.92511 1.95176 1.87092 1.88071 1.91988 1.90564 1.93469 1.94879 1.93440 1.87156 1.92089 1.92209 1.86363 2.10984 2.09576 2.07747 2.01477 1.88743 1.89680 1.92022 1.88772 1.84987 2.10669 2.08474 2.09122 2.14329 2.10595 2.03395 2.11594 2.07682 2.09042 1.96862 1.86555 1.91559 1.91004 1.91071 1.89147 2.11475 2.08070 2.08773 1.90610 1.89924 1.98191 1.90808 1.89643 1.87092 1.93335 1.89241 1.93357 1.93270 1.88447 1.88706 2.08791 2.09653 2.09874 2.08549 2.09827 2.09942 1.92651 1.91619 1.95460 1.90000 1.87648 1.88867 1.94289 1.93406 1.92024 1.88061 1.88960 1.89496 1.03857 -3.13905 -1.05580 -1.20927 0.89630 2.97954 -0.70068 -2.85958 1.42293 1.50983 -0.64906 -2.64974 0.00104 -3.13942 3.11436 -0.02610 -1.62276 0.47720 2.52491 1.54718 -2.63604 -0.58834 3.07939 0.99768 -1.08441 -0.99317 -3.07489 1.12621 -1.26683 2.89223 0.82407 2.80547 0.68134 -1.38683 -0.84786 -2.99617 1.25906 -2.92468 1.21019 -0.81776 1.23184 -0.91648 -2.94443 -0.98575 2.15474 1.13993 -2.00277 -3.03396 0.10652 0.36755 -2.79026 2.52353 -0.63428 -1.70962 1.41576 -0.05283 3.12426 3.10481 -0.00129 -3.11788 0.02128 0.00779 -3.13623 0.20519 -2.97203 2.34676 -0.83047 -1.92329 1.18267 -0.00800 3.13673 -3.11442 0.03032 -0.00504 3.13729 3.13900 -0.00185 3.10211 -1.10484 0.93169 1.02787 3.10410 -1.14255 -1.04282 1.03342 3.06994 0.01080 -3.13062 -3.13395 0.00782 -3.12752 -1.03289 1.06558 -1.02723 1.06740 -3.11731 1.03561 3.13024 -1.05447 -1.05284 3.13769 1.04192 3.10582 1.01317 -1.08261 1.04455 -1.04809 3.13931 -0.00424 3.13719 3.13661 -0.00515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.009138 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.150375e-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 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 19 19 10 5 8 25 10 12 29 14 15 34 6 10 20 7 21 22 9 11 9 23 24 13 16 26 14 27 28 17 30 31 32 18 19 33 17 35 36 37 38 39 40 41 42 1.272 1.4813 1.4754 1.0297 1.3796 1.4719 1.0208 1.4768 1.4898 1.0309 1.5577 1.5358 1.1096 1.5256 1.1081 1.109 1.4221 1.4189 1.5346 1.1059 1.111 1.4167 1.4108 1.0976 1.5463 1.1057 1.1042 1.4109 1.0982 1.1063 1.1174 1.5448 1.5422 1.1203 1.4152 1.0958 1.0959 1.1057 1.1049 1.1051 1.1072 1.1043 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 8 10 10 12 14 14 15 2 2 2 6 6 10 5 5 5 7 7 21 6 6 9 2 2 2 9 9 23 7 7 8 1 1 3 7 7 16 3 3 3 14 14 27 9 9 17 4 4 4 12 12 31 4 4 4 18 18 19 11 11 17 13 13 16 15 15 15 37 37 38 15 15 15 40 40 41 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 25 25 12 29 29 15 34 34 6 10 20 10 20 20 7 21 22 21 22 22 9 11 11 9 23 24 23 24 24 8 13 13 3 5 5 16 26 26 14 27 28 27 28 28 17 30 30 12 31 32 31 32 32 18 19 33 19 33 33 17 35 35 16 36 36 37 38 39 38 39 39 40 41 42 41 42 42 113.3876 109.8396 113.9716 122.0959 118.7991 119.0861 116.4084 110.3327 110.3007 111.8287 107.1889 107.7641 109.999 109.1838 110.8521 111.6564 110.8303 107.2323 110.0639 110.1231 106.7801 120.8774 120.0837 119.0325 115.4453 108.1357 108.6777 110.0245 108.1555 105.9867 120.7126 119.4446 119.8113 122.8045 120.6532 116.5423 121.2338 118.9923 119.7738 112.8003 106.8775 109.7589 109.4379 109.4739 108.3735 121.1668 119.2144 119.6185 109.2077 108.8146 113.5577 109.3303 108.6585 107.1949 110.7729 108.4259 110.7862 110.7338 107.9754 108.1199 119.6283 120.1233 120.2484 119.4905 120.2225 120.2871 110.381 109.7877 111.9914 108.8638 107.5123 108.2136 111.3199 110.8122 110.0241 107.7501 108.2656 108.5736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 25 25 25 5 5 5 25 25 25 12 12 29 29 10 10 10 29 29 29 15 15 15 34 34 34 14 14 14 34 34 34 2 2 2 10 10 10 20 20 20 2 2 6 6 20 20 5 5 21 21 22 22 6 6 11 11 6 6 9 9 2 2 23 23 24 24 7 7 8 8 7 7 26 26 3 3 3 27 27 27 28 28 28 9 9 30 30 4 4 4 19 19 19 33 33 33 4 4 4 18 18 18 33 33 33 11 11 35 2 2 2 2 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 9 9 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 6 10 20 6 10 20 9 23 24 9 23 24 1 5 1 5 14 27 28 14 27 28 12 31 32 12 31 32 18 19 33 18 19 33 7 21 22 7 21 22 7 21 22 1 3 1 3 1 3 9 11 9 11 9 11 8 13 8 13 16 26 16 26 7 13 7 13 7 13 17 30 17 30 17 35 17 35 4 31 32 4 31 32 4 31 32 16 36 16 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 13 36 13 59.473 -179.8931 -60.529 -69.3285 51.3054 170.6695 -40.0871 -163.7892 81.5878 86.566 -37.1361 -151.7591 0.057 -179.8893 178.4654 -1.4808 -93.1003 27.2163 144.5382 88.4957 -151.1877 -33.8659 176.3502 57.0744 -62.2175 -56.9854 -176.2612 64.4468 -72.6029 165.6968 47.2009 160.7168 39.0166 -79.4794 -48.6003 -171.694 72.1117 -167.5839 69.3224 -46.8719 70.5662 -52.5275 -168.7218 -56.3486 123.5989 65.4395 -114.6131 -173.7083 6.2392 21.1037 -159.8294 144.6321 -36.3009 -97.9059 81.161 -3.0437 179.0006 177.8797 -0.076 -178.6343 1.2269 0.4498 -179.689 11.7198 -170.332 134.4235 -47.6283 -110.2353 67.7129 -0.4613 179.7207 -178.4357 1.7464 -0.2881 179.7547 179.8517 -0.1055 177.7392 -63.3052 53.3818 58.9023 177.8579 -65.4551 -59.7395 59.2161 175.9031 0.6257 -179.3685 -179.557 0.4488 -179.1919 -59.1773 61.057 -58.857 61.1576 -178.6081 59.3347 179.3494 -60.4163 -60.2981 179.804 59.7239 177.9776 58.0797 -62.0004 59.8738 -60.0241 179.8958 -0.2486 179.7456 179.7085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:18,19,16,17,11,13,14,12,6,8,15,7,9,5,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,15.3,19.1/rA:42O1NNNCCC3CC3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s7s8;s1s3s5;s7;s3;s9;s4s12;s4;s11;s13s16;s15;s15;s5;s6;s6;s8;s8;s2;s11;s12;s12;s3;s13;s14;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.668391 0.000000 2.327861 3.557167 0.000000 4.621234 6.941405 3.724310 0.000000 2.384448 1.462709 2.392183 5.902781 0.000000 3.194348 2.461239 3.195591 6.221392 1.531679 0.000000 4.447024 2.851235 4.591144 7.723815 2.527870 1.507774 0.000000 4.120963 1.467946 4.719743 8.253172 2.406638 2.933424 2.531464 0.000000 4.785900 2.492435 5.189408 8.587436 2.839015 2.527052 1.405932 1.508855 0.000000 1.228232 2.372528 1.384397 4.577179 1.495952 2.480260 3.817445 3.694605 4.259933 0.000000 5.615131 4.242605 5.618770 8.441499 3.821822 2.519943 1.400887 3.813944 2.426600 4.993467 0.000000 2.902942 4.801659 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236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13244 0.85925 0.97079 0.83706 1.30274 1.04121 1.06536 0.42739 0.34815 0.23874 1.15938 0.83087 0.84134 0.76343 0.92106 1.16948 0.95740 0.09981 0.40168 0.09596 1.15914 0.83114 0.82506 0.69079 0.97109 1.14719 1.00672 0.10325 0.45197 0.17235 1.15936 0.83093 0.83764 0.77458 0.95447 0.93785 1.16413 0.13074 0.11655 0.36147 1.17424 0.81399 0.72852 0.61089 0.87801 0.85546 0.91334 0.06945 0.07072 0.20429 1.17420 0.81408 0.72346 0.63723 0.88852 0.88497 0.93060 0.14745 0.13441 0.23988 1.17434 0.81386 0.75302 0.38834 0.90324 0.92866 0.77398 -0.08372 -0.15228 0.19935 1.17423 0.81413 0.72945 0.65534 0.82769 0.90182 0.94755 0.13406 0.14568 0.26996 1.17434 0.81380 0.75523 0.38755 0.92831 0.91404 0.76628 -0.08977 -0.08622 0.20730 1.17446 0.81390 0.78982 0.19456 0.91965 0.75591 0.84226 0.10748 0.13416 0.05762 1.17434 0.81401 0.75217 0.53071 0.93482 0.93171 0.77002 0.10733 0.12739 0.25071 1.17425 0.81420 0.73213 0.63263 0.77361 0.93045 0.96235 0.06080 0.13754 0.21173 1.17434 0.81402 0.75128 0.53386 0.93287 0.93587 0.76790 0.09771 0.12836 0.25018 1.17427 0.81421 0.73462 0.60419 0.81194 0.90892 0.94257 0.02081 0.11717 0.21325 1.17433 0.81418 0.73570 0.50883 0.87911 0.82402 0.90389 0.02138 0.03131 0.13402 1.17437 0.81412 0.75489 0.50911 0.92474 0.94195 0.76235 -0.01194 0.13396 0.24336 1.17437 0.81412 0.75516 0.51041 0.94385 0.92267 0.76167 0.14573 -0.02478 0.24215 1.17422 0.81429 0.72838 0.67134 0.92397 0.89485 0.90719 0.22939 0.18496 0.19998 1.17423 0.81426 0.72735 0.68274 0.87543 0.91938 0.92885 0.14223 0.22798 0.23047 0.52149 0.22895 0.51675 0.26909 0.51348 0.22755 0.51855 0.23674 0.51799 0.24851 0.50618 0.22019 0.52107 0.23937 0.51413 0.25083 0.51739 0.25025 0.50127 0.19768 0.52107 0.24030 0.52273 0.27086 0.52038 0.25797 0.52484 0.28432 0.51336 0.24294 0.52094 0.24734 0.52096 0.24751 0.51397 0.26910 0.51110 0.25734 0.51808 0.25919 0.51591 0.27640 0.51453 0.27576 0.51179 0.25904 0.1712 2.7459 1.9123 3.3505 -106.7710 -118.8012 -115.3181 -3.0919 1.9444 -3.5204 6.8591 -5.1711 -1.6880 -3.0919 1.9444 -3.5204 121.4169 24.3300 8.7447 29.3079 -5.6582 -35.1558 9.1519 -9.5299 3.2971 0.4108 -10446.0718 -1484.0698 -326.4433 21.2317 172.2626 149.5200 -13.2456 -30.6671 -4.4380 -1910.0920 -1933.5750 -314.9801 19.2020 -7.5593 -2.6864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:18,19,16,17,11,13,14,12,6,8,15,7,9,5,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,15.3,19.1/rA:42O1NNNCCC3CC3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s7s8;s1s3s5;s7;s3;s9;s4s12;s4;s11;s13s16;s15;s15;s5;s6;s6;s8;s8;s2;s11;s12;s12;s3;s13;s14;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891195 0.000000 2.328721 3.488155 0.000000 4.605605 7.025875 3.786885 0.000000 2.443059 1.481327 2.481020 6.047156 0.000000 3.064451 2.517327 3.518547 6.591921 1.557746 0.000000 4.397786 2.908559 4.861337 8.103376 2.551063 1.525565 0.000000 4.299987 1.475387 4.754488 8.400493 2.471070 2.989636 2.570314 0.000000 4.860412 2.545024 5.348528 8.869621 2.880822 2.564498 1.422132 1.534559 0.000000 1.272024 2.428469 1.379623 4.634631 1.535751 2.534060 3.884702 3.783447 4.344787 0.000000 5.538229 4.325695 5.966133 8.939618 3.853064 2.551611 1.418900 3.863807 2.448325 5.075154 0.000000 2.856366 4.742482 1.471862 2.464630 3.870314 4.790100 6.217656 6.103310 6.750933 2.495522 7.272524 0.000000 6.250629 3.842884 6.734938 10.271273 4.284157 3.858168 2.451625 2.554147 1.416736 5.760543 2.807182 8.152832 0.000000 3.591700 5.796671 2.514202 1.476803 4.691411 5.194416 6.690357 7.106333 7.487207 3.382479 7.519304 1.546262 8.875224 0.000000 5.755074 8.245571 5.028046 1.489811 7.155239 7.464826 8.969325 9.577223 9.883582 5.818953 9.634775 3.848907 11.258854 2.521428 0.000000 6.790613 5.198489 7.236823 10.331419 4.994244 3.857409 2.465662 4.374875 2.840856 6.331010 1.410772 8.589913 2.441142 8.903187 11.041154 0.000000 7.096071 5.004577 7.570676 10.938831 5.169537 4.371496 2.846198 3.861472 2.463064 6.621138 2.442753 8.980782 1.410886 9.512902 11.791397 1.415184 0.000000 6.700904 8.890295 5.505201 2.497688 7.678668 7.981714 9.423362 10.128480 10.368273 6.497732 10.005591 4.471959 11.702272 3.154966 1.544802 11.383500 12.173033 0.000000 6.719820 9.353598 6.229836 2.459775 8.391505 8.763493 10.284513 10.746697 11.147230 6.963541 10.995064 4.904125 12.541029 3.818322 1.542235 12.404819 13.124224 2.540039 0.000000 3.343822 2.104434 2.557822 6.269094 1.109642 2.189492 2.880447 2.707211 3.100865 2.191582 4.075105 4.028570 4.380190 4.875650 7.372192 5.122161 5.249370 7.686954 8.678431 0.000000 3.523047 3.470561 3.503038 6.254402 2.209522 1.108068 2.171411 3.950144 3.404571 2.869719 2.716507 4.694261 4.576302 4.818362 6.971658 4.099766 4.863862 7.338731 8.358464 2.493189 0.000000 2.667896 2.838564 3.807236 6.460826 2.163318 1.108980 2.172853 3.494765 3.142792 2.632484 3.009069 4.864425 4.383155 5.172433 7.288123 4.293154 4.853364 7.990121 8.486466 3.076376 1.779656 0.000000 4.806493 2.101299 5.569881 9.115679 3.390255 3.866560 3.364548 1.105877 2.177163 4.518865 4.552418 6.825247 2.778617 7.895057 10.332020 4.871376 4.144816 10.982067 11.418934 3.750223 4.901277 4.149375 0.000000 4.941681 2.112119 4.917039 8.680535 2.896584 3.639527 3.209240 1.111032 2.156797 4.210737 4.413867 6.295602 2.885116 7.378443 9.893086 4.817383 4.194787 10.314168 11.093869 2.700746 4.430816 4.342508 1.770350 0.000000 2.525775 1.029678 3.804214 6.999560 2.071206 2.801514 3.292575 2.114577 3.027751 2.556063 4.644016 4.864551 4.269174 5.872049 8.206360 5.534281 5.380406 9.012776 9.212599 2.963237 3.821678 2.706494 2.328432 2.966179 0.000000 5.625500 4.951291 6.000938 8.610171 4.210735 2.739486 2.174356 4.741674 3.439587 5.206045 1.097633 7.197726 3.904805 7.216383 9.153203 2.175542 3.437505 9.482540 10.529992 4.454702 2.517924 3.059297 5.484881 5.301275 5.209814 0.000000 2.466663 4.688847 2.081813 2.700068 4.083695 5.026660 6.448859 6.136820 6.894445 2.581932 7.571664 1.105706 8.305722 2.179780 4.131040 8.874713 9.200755 5.051485 4.929951 4.472890 5.122223 4.899624 6.709524 6.447045 4.594202 7.550234 0.000000 3.814632 5.332023 2.117687 2.706769 4.550805 5.626635 6.976463 6.635208 7.397590 3.327421 8.064191 1.104232 8.769309 2.179149 4.099146 9.338613 9.655118 4.490014 5.041814 4.498842 5.520198 5.823523 7.354454 6.663752 5.560965 8.037730 1.792102 0.000000 3.226745 3.679176 1.020815 4.351502 2.602340 3.669309 4.845962 4.733958 5.282890 2.074206 5.904801 2.160843 6.599715 3.058107 5.515432 7.110392 7.413752 5.728295 6.795349 2.228170 3.536117 4.220852 5.648191 4.687152 4.233903 5.974720 2.968079 2.412134 0.000000 6.829158 4.183630 7.309945 10.943438 4.898709 4.737322 3.443680 2.741362 2.175323 6.352886 3.905394 8.719759 1.098222 9.577054 12.011985 3.435857 2.174454 12.473496 13.257634 4.945199 5.524761 5.241800 2.630799 2.868356 4.605039 5.003009 8.820806 9.262106 7.155607 0.000000 4.329088 6.162242 2.796889 2.111526 4.914975 5.348201 6.772876 7.351140 7.625198 3.841782 7.498423 2.178804 8.965929 1.106262 2.754822 8.860604 9.524567 2.807658 4.210480 4.880022 4.790137 5.510628 8.238550 7.511811 6.396523 7.141493 3.090724 2.502428 2.979506 9.699737 0.000000 3.159393 5.547970 2.714670 2.179103 4.403035 4.613150 6.128680 6.829140 7.048033 3.150931 6.860517 2.178290 8.421178 1.117370 2.871043 8.265992 8.964728 3.682024 4.162069 4.771829 4.214914 4.431058 7.600415 7.245996 5.517988 6.479339 2.539973 3.092652 3.383572 9.192992 1.789741 0.000000 5.596990 8.157303 5.167111 2.158550 7.020764 7.103185 8.588868 9.448447 9.607192 5.753365 9.137054 4.186669 10.953556 2.727108 1.120333 10.544064 11.383933 2.170201 2.169874 7.332151 6.562915 6.832341 10.203188 9.859420 8.061967 8.570158 4.427089 4.681188 5.710383 11.769362 2.987520 2.622211 0.000000 4.377142 6.973943 4.019332 1.030928 6.161370 6.749039 8.265101 8.406482 8.961754 4.660577 9.168497 2.649817 10.375578 2.074076 2.085209 10.553216 11.103262 3.375701 2.515826 6.525529 6.558104 6.484644 9.018144 8.763099 6.811336 8.891755 2.441254 2.985858 4.748500 11.006428 2.975774 2.516962 2.588915 0.000000 7.684043 6.264641 8.111188 11.034788 5.970155 4.728681 3.455574 5.470630 3.936638 7.247316 2.177780 9.428911 3.437168 9.614422 11.637592 1.095798 2.183095 11.928161 13.018173 6.077129 4.805044 5.099301 5.948019 5.889339 6.572571 2.505776 9.748961 10.196826 7.971954 4.344777 9.517538 8.929771 11.074422 11.293926 0.000000 8.159874 5.976515 8.637248 12.032202 6.230367 5.467289 3.942032 4.732594 3.453787 7.694991 3.438609 10.056781 2.178997 10.603595 12.881683 2.183561 1.095861 13.244423 14.218668 6.268483 5.940378 5.925750 4.868915 4.970134 6.339886 4.346492 10.272868 10.709462 8.450750 2.505285 10.598813 10.058690 12.467266 12.196590 2.519875 0.000000 7.606718 9.850915 6.524048 3.456103 8.602857 8.777033 10.199676 11.068186 11.219300 7.453530 10.676861 5.529928 12.530758 4.141879 2.190559 12.049025 12.918983 1.105653 2.781753 8.629165 8.070372 8.745686 11.931921 11.283765 9.950348 10.068752 6.069853 5.592523 6.744915 13.344932 3.785695 4.501902 2.502311 4.227213 12.521630 13.981592 0.000000 7.112804 9.189099 5.718780 2.743365 8.044426 8.528886 9.962558 10.440038 10.805248 6.843483 10.636813 4.593839 12.148843 3.548112 2.182381 12.000251 12.704735 1.104872 2.791035 7.968247 7.941725 8.606151 11.282176 10.535939 9.357797 10.191530 5.183793 4.345571 5.865937 12.856878 3.192700 4.315249 3.091992 3.582544 12.597493 13.773505 1.798096 0.000000 6.387251 8.348022 5.006356 2.791773 7.050738 7.285251 8.669596 9.498167 9.646620 6.019491 9.189933 4.219318 10.941212 2.895577 2.210462 10.543241 11.356265 1.105079 3.515454 6.969392 6.558692 7.400812 10.411370 9.643287 8.562424 8.653350 4.980184 4.291219 5.095132 11.736144 2.211430 3.371412 2.533275 3.784721 11.060374 12.411977 1.782973 1.790306 0.000000 6.413788 9.173771 6.298984 2.729938 8.328287 8.688942 10.210293 10.599168 11.035904 6.852915 10.957817 4.976315 12.433134 4.039729 2.201405 12.361897 13.047242 3.512608 1.107246 8.744374 8.394553 8.289033 11.186505 11.030536 8.914943 10.526436 4.762369 5.243257 6.997421 13.128095 4.672363 4.217049 2.520737 2.359730 12.998274 14.140293 3.794733 3.815627 4.379810 0.000000 7.630697 10.281070 7.155861 3.430445 9.257226 9.508947 11.016597 11.648378 11.957584 7.872828 11.627919 5.890752 13.333018 4.676183 2.192788 13.037298 13.836547 2.780954 1.104334 9.536650 9.025224 9.215474 12.345515 12.012637 10.140249 11.080731 5.971029 6.048278 7.683374 14.095107 4.930157 4.913847 2.512623 3.573703 13.584386 14.925703 2.564941 3.134925 3.799592 1.786368 0.000000 7.123463 9.639588 6.427182 2.704830 8.734694 9.273812 10.791527 11.045628 11.563409 7.289431 11.586433 5.017766 12.968643 4.157004 2.183529 12.987759 13.631553 2.801123 1.105373 8.941661 8.907007 9.072366 11.708538 11.308575 9.546282 11.188385 5.055170 4.918882 6.926775 13.627448 4.497792 4.736109 3.094037 2.762049 13.650597 14.725976 3.153887 2.597143 3.822424 1.793056 1.794169 0.000000 1.0003940 0.1119023 0.1049604 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= 223 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 10444 LenP2D= 32679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.73D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 219 220 220 220 220 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -823.344342323747 -823.366433511410 -0.022091187663 -823.614813892586 -0.248380381177 -822.753273223321 0.861540669265 -823.673464542525 -0.920191319204 -823.756137792486 -0.082673249961 -823.757606842866 -0.001469050380 -823.757751335196 -0.000144492330 -823.757772606303 -0.000021271108 -823.757813941081 -0.000041334777 -823.757812615166 0.000001325915 -823.757814362787 -0.000001747621 -823.757814341807 0.000000020980 -823.757814383430 -0.000000041623 -823.757814386220 -0.000000002790 -823.757814386245 -0.000000000025 -823.757814386280 -0.000000000035 -823.757814386 17 8.208276993788e+02 -4.692094041186e+03 1.660288652939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.73679074e-02 1.08031378e+00 7.52361396e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021530053 -0.018230005 -0.045095112 0.013426113 -0.009789646 0.007741326 0.005044789 -0.004280792 -0.004342498 0.001412675 -0.000564498 0.013512483 0.008495781 -0.002386562 -0.008260387 -0.002084408 0.010951807 0.007557893 -0.004944767 -0.002333703 -0.001784896 0.000097249 -0.003707512 -0.004414208 0.005333261 -0.001773428 0.005252462 -0.000455086 0.019003835 0.045555520 -0.002328575 0.004655539 0.000210729 -0.002407837 -0.004673136 0.001717961 0.003196503 -0.002386642 -0.000262016 0.004351846 -0.009677944 0.003882664 -0.015727533 0.004572930 0.003728810 0.001238775 0.013182779 -0.000539564 0.013718042 -0.000945515 0.000325682 -0.002494389 0.011034030 -0.000816574 -0.004790050 0.000880063 -0.000847009 0.004688254 -0.000333921 0.005047352 -0.003431347 0.007467995 0.001878444 -0.005711986 -0.001921530 -0.005550088 0.004317488 -0.004761446 -0.001798451 0.000236702 -0.004573618 0.006600757 -0.007750805 -0.004382666 -0.009154253 -0.005772375 0.004239084 0.000125890 -0.000455630 -0.005041584 -0.003971529 -0.008030588 -0.001045941 0.003328717 0.004137857 0.000287366 0.002635562 0.003544263 -0.006336187 -0.000070217 -0.004071795 0.005988143 0.002579215 0.010665907 0.003317692 -0.009228767 0.005627674 0.007131745 -0.012823802 -0.002506887 -0.009774968 -0.003660153 0.002228553 0.006412162 -0.000203225 0.006743820 0.001354817 -0.000136763 -0.004323100 0.004164202 -0.002610047 -0.000822926 -0.004523504 0.004878434 0.006008258 0.001774132 0.000839388 -0.001350119 -0.006161715 -0.004273617 -0.002780822 0.004918578 -0.003328653 -0.000742728 -0.001730435 0.005772537 0.045555520 0.008450903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.778436561751 -823.778495901287 -0.000059339535 -823.778495240828 0.000000660459 -823.778631006103 -0.000135765275 -823.778630540467 0.000000465636 -823.778631410729 -0.000000870262 -823.778631531221 -0.000000120492 -823.778631568026 -0.000000036805 -823.778631568519 -0.000000000493 -823.778631568619 -0.000000000100 -823.778631568611 0.000000000008 -823.778631569 11 8.195545850715e+02 -4.627248938851e+03 1.628762607712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732141 -14.032143 -13.980419 -13.977397 -9.998201 -9.940358 -9.933252 -9.927626 -9.924790 -9.919536 -9.911501 -9.907778 -9.901831 -9.901444 -9.900667 -9.900041 -9.899759 -9.883572 -9.879267 -0.945662 -0.847771 -0.834572 -0.819789 -0.771362 -0.712003 -0.701680 -0.687455 -0.667757 -0.647805 -0.616613 -0.591600 -0.586236 -0.555362 -0.539340 -0.534895 -0.513195 -0.506525 -0.477496 -0.450726 -0.439663 -0.434405 -0.417391 -0.415183 -0.406703 -0.396952 -0.391911 -0.388282 -0.379258 -0.371884 -0.367449 -0.359358 -0.357143 -0.345789 -0.339966 -0.336402 -0.330383 -0.323353 -0.319351 -0.315777 -0.306330 -0.301562 -0.296752 -0.296072 -0.290117 -0.287227 -0.220556 -0.217431 -0.211342 -0.205396 -0.168985 -0.167958 -0.036273 -0.031331 -0.022065 0.044491 0.068006 0.078437 0.092247 0.093060 0.102264 0.103188 0.107097 0.112248 0.114302 0.118591 0.122895 0.126996 0.134070 0.137413 0.139738 0.148995 0.152259 0.156180 0.159928 0.163154 0.165550 0.173735 0.179800 0.183944 0.184926 0.192560 0.193322 0.201514 0.207933 0.210627 0.212215 0.214756 0.219123 0.224525 0.230252 0.246183 0.250140 0.256739 0.265572 0.270144 0.276670 0.283581 0.292834 0.297955 0.307401 0.311087 0.315232 0.321929 0.327499 0.337524 0.339918 0.343846 0.353927 0.359135 0.364537 0.366002 0.376502 0.377482 0.382925 0.388329 0.390875 0.397686 0.399189 0.406616 0.410626 0.422009 0.422644 0.429593 0.434820 0.446026 0.456295 0.469120 0.477102 0.482282 0.495629 0.504352 0.505900 0.509592 0.539501 0.550967 0.555561 0.572802 0.588637 0.624405 0.632511 0.641978 0.662766 0.675627 0.691623 0.701322 0.729175 0.740115 0.754101 0.764312 0.770471 0.794115 0.801074 0.815001 0.844309 0.847488 0.871352 0.881074 0.903241 0.919405 0.927651 0.942807 0.952698 0.955196 0.963193 0.973842 0.996123 0.998592 1.011158 1.014445 1.038416 1.050576 1.061351 1.065378 1.072883 1.087534 1.092077 1.107816 1.125550 1.130071 1.145312 1.154827 1.160222 1.197404 1.206576 1.224229 1.246435 1.265304 1.296101 1.302319 1.317301 1.354305 1.439146 1.463092 1.480995 1.547293 1.597633 1.733880 22.310481 22.488016 22.491623 22.544936 22.549242 22.583121 22.616710 22.621193 22.624608 22.638137 22.650190 22.675200 22.706409 22.707697 22.795712 31.484282 31.512725 31.527221 41.572941 29.117683 22.045601 22.048595 22.049086 15.956227 15.957719 15.958171 15.961309 15.957611 15.958562 15.955004 15.954102 15.955870 15.955950 15.954866 15.954824 15.955884 15.956579 15.956820 2.420761 2.084922 1.705872 1.765331 1.533602 1.498611 1.469408 1.608436 1.606830 1.607956 1.341176 1.536253 1.598530 1.521393 1.390640 1.533949 1.368663 1.410404 1.308461 1.077538 1.284691 1.163522 1.275906 1.205269 1.238353 1.332683 1.158068 1.203514 1.303940 1.320884 1.177398 1.531756 1.363929 1.273554 1.116301 1.599490 1.128602 1.381917 1.401608 1.248942 1.412320 1.108972 1.387936 1.377853 1.479649 1.221421 1.827280 1.287520 1.446984 2.072755 1.654014 1.791062 1.353988 1.577111 2.071215 1.282950 1.166816 1.251321 1.508061 1.154945 1.128483 1.280060 1.357725 1.295569 1.113669 1.070241 1.275429 1.203080 1.262470 1.163102 1.282441 1.073549 1.205659 1.308765 1.082450 1.482282 1.330134 1.505664 1.194090 1.168514 1.227408 1.368917 1.297778 1.490519 1.286162 1.340831 1.250078 1.343589 1.323874 1.726195 1.491612 1.384512 1.402721 1.650125 1.489504 1.485709 1.457014 1.351894 1.364262 1.606314 1.407685 1.550754 1.504230 1.532556 2.186064 1.448102 1.253971 1.532179 1.961203 1.880297 1.882343 1.958700 2.277670 1.667278 1.954129 2.065398 1.871008 1.984125 1.605689 1.836297 2.483849 1.951971 2.037978 2.181584 2.174571 2.153734 1.969732 2.177600 2.199737 2.158783 2.023689 2.384171 2.276547 2.151208 2.131679 2.271011 1.997616 2.073764 2.190300 2.481433 2.930469 2.139137 2.035492 2.150393 2.424215 2.244688 2.276671 2.283181 2.440303 2.386637 2.457130 2.596756 2.636922 2.559340 2.794489 2.614763 2.574213 2.977041 2.926209 2.960479 2.942040 2.925812 2.925042 2.806722 2.973794 2.919185 2.927080 2.961101 2.893667 2.975314 2.685036 2.614007 2.711676 2.873799 2.722112 2.606799 2.767503 2.732264 2.728316 2.625813 2.641310 2.691590 2.732124 2.721595 2.673936 2.988943 2.915950 2.693588 2.868854 2.710802 2.862471 2.815512 3.581012 2.891890 3.201492 3.502007 3.541955 5.176927 57.410605 57.409235 57.409938 57.411381 57.412100 57.404115 57.390150 57.389833 57.398345 57.395165 57.380265 57.396891 57.386026 57.396711 57.384306 80.074148 80.073013 80.071779 105.843543 8.195545850715D+02 PT4014.600S Fri May 5 05:54:32 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.223143 -0.240405 -0.358714 -0.267714 -0.318910 -0.574799 0.301210 -0.599921 0.229133 0.210174 -0.393208 -0.429674 -0.386375 -0.341952 -0.026769 -0.246908 -0.245370 -0.728581 -0.722900 0.249567 0.214160 0.258977 0.244709 0.233507 0.273625 0.239557 0.235046 0.232359 0.301046 0.238629 0.206413 0.221655 0.190838 0.243700 0.231716 0.231535 0.216925 0.231554 0.222730 0.207691 0.209713 0.229172 0.00000 -9.94036 -9.93325 -9.92763 -9.92479 -9.91954 -9.91150 -9.90778 -9.90183 -9.90144 -9.90067 -9.90004 -9.89976 -9.88357 -9.87927 -0.94566 -0.84777 -0.83457 -0.81979 -0.77136 -0.71200 -0.70168 -0.68746 -0.66776 -0.64781 -0.61661 -0.59160 -0.58624 -0.55536 -0.53934 -0.53489 -0.51320 -0.50652 -0.47750 -0.45073 -0.43966 -0.43440 -0.41739 -0.41518 -0.40670 -0.39695 -0.39191 -0.38828 -0.37926 -0.37188 -0.36745 -0.35936 -0.35714 -0.34579 -0.33997 -0.33640 -0.33038 -0.32335 -0.31935 -0.31578 -0.30633 -0.30156 -0.29675 -0.29607 -0.29012 -0.28723 -0.22056 -0.21743 -0.21134 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0.81416 0.75445 0.52377 0.91557 0.92396 0.76636 0.01111 0.11972 0.23883 1.17441 0.81416 0.75436 0.52640 0.93503 0.90373 0.76656 0.14893 -0.01171 0.23503 1.17427 0.81432 0.72819 0.67102 0.91312 0.90903 0.88048 0.22399 0.20548 0.15123 1.17426 0.81430 0.72534 0.69688 0.88079 0.91332 0.91194 0.16458 0.22652 0.20588 0.51770 0.25857 0.51188 0.27395 0.50679 0.23617 0.51338 0.25213 0.51231 0.25958 0.49696 0.21358 0.51639 0.25171 0.50835 0.25367 0.51233 0.25113 0.49668 0.20301 0.51627 0.25612 0.51753 0.28678 0.51185 0.27132 0.51536 0.30102 0.50679 0.24209 0.51632 0.25764 0.51633 0.25774 0.50997 0.28434 0.50825 0.26873 0.51333 0.27654 0.51112 0.28004 0.51021 0.27608 0.50818 0.26630 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.275039 -0.295230 -0.365737 -0.308382 -0.267711 -0.559213 0.316228 -0.562608 0.235052 0.216043 -0.399077 -0.397807 -0.364383 -0.341208 -0.024202 -0.242335 -0.246909 -0.671138 -0.713825 0.223731 0.214165 0.257040 0.234491 0.228115 0.289458 0.231901 0.237986 0.236536 0.300314 0.227610 0.195691 0.216825 0.183627 0.251119 0.226032 0.225934 0.205686 0.223020 0.210126 0.208840 0.213711 0.225523 0.00000 -1.36510196e-01 7.03924331e-01 7.66137206e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3470 1.7892 1.9473 2.6672 -104.6695 -114.7160 -116.6054 -4.5273 1.6998 -2.1960 7.3274 -2.7190 -4.6084 -4.5273 1.6998 -2.1960 77.3060 -5.4358 16.4770 30.1417 -3.6772 -23.8168 -0.2642 -12.9091 -8.1111 -2.7653 -11590.6075 -1221.6113 -407.9994 24.6105 262.4718 177.5699 32.8262 47.2612 22.6899 -2096.5957 -2190.0587 -283.0327 -14.9610 -7.2121 31.7800 0 -823.7786316 4.657E-9 1.298E-5 5.4477707,-2.0215411,-3.4262296,-3.3659242,1.2637951,-1.6326412 C01 [X(C15H23N3O1)] -0.1365102 0.7039243 0.7661372 @ -0.000000052 0.000011162 0.000050101 -0.000007129 0.000025316 -0.000003185 0.000001723 0.000027456 0.000045658 -0.000010998 0.000004680 0.000007509 0.000016416 -0.000014799 0.000010867 -0.000007317 0.000007901 0.000001273 -0.000003177 -0.000007658 -0.000003963 -0.000017624 -0.000025081 0.000011229 0.000023984 0.000021381 0.000005783 -0.000002487 -0.000002181 -0.000091744 -0.000003668 0.000000227 0.000002410 -0.000006197 -0.000002614 -0.000018599 -0.000010272 -0.000004751 -0.000000462 0.000007924 -0.000006302 -0.000011482 -0.000002270 -0.000000961 0.000001803 0.000004005 0.000002160 -0.000000193 0.000003887 0.000009649 0.000001549 0.000004833 0.000005071 -0.000009903 -0.000006999 -0.000004867 -0.000011513 0.000001140 -0.000001147 0.000002132 0.000004216 0.000003968 -0.000004333 -0.000007361 0.000000447 -0.000002398 0.000002930 0.000005840 -0.000004808 0.000004191 -0.000000292 0.000001638 0.000005612 -0.000007704 0.000008666 -0.000001908 0.000003710 -0.000001990 -0.000009361 -0.000014216 0.000000549 0.000000567 0.000010890 0.000005325 0.000005253 -0.000026898 0.000002164 0.000002161 0.000000727 0.000004025 0.000000236 -0.000003601 0.000009763 0.000002147 0.000006161 -0.000002192 0.000006299 0.000002964 -0.000006081 0.000000918 -0.000012934 -0.000000175 -0.000001439 0.000003870 -0.000002629 0.000001204 0.000001398 0.000002596 -0.000004463 -0.000002863 -0.000003073 -0.000002908 -0.000004584 0.000002375 0.000004335 -0.000004597 -0.000001358 0.000002587 -0.000000519 0.000000010 -0.000003521 -0.000001098 -0.000000412 0.000002585 -0.000005313 0.000003067 238.1799999999999 AuxInfo=1/0/N:18,19,16,17,11,13,14,12,6,8,15,7,9,5,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,15.3,19.1/rA:42O1NNNCCC3CC3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s7s8;s1s3s5;s7;s3;s9;s4s12;s4;s11;s13s16;s15;s15;s5;s6;s6;s8;s8;s2;s11;s12;s12;s3;s13;s14;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000036135 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:18,19,16,17,11,13,14,12,6,8,15,7,9,5,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,15.3,19.1/rA:42O1NNNCCC3CC3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s7s8;s1s3s5;s7;s3;s9;s4s12;s4;s11;s13s16;s15;s15;s5;s6;s6;s8;s8;s2;s11;s12;s12;s3;s13;s14;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26625.inp" -scrdir="/scratch/" chk=000036135-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 000036135 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000121 0.000030 0.080585 0.026687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.753359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.1531007990 236 548 236 71 71 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:18,19,16,17,11,13,14,12,6,8,15,7,9,5,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,15.3,19.1/rA:42O1NNNCCC3CC3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s7s8;s1s3s5;s7;s3;s9;s4s12;s4;s11;s13s16;s15;s15;s5;s6;s6;s8;s8;s2;s11;s12;s12;s3;s13;s14;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891195 0.000000 2.328721 3.488156 0.000000 4.605605 7.025875 3.786885 0.000000 2.443059 1.481327 2.481020 6.047155 0.000000 3.064452 2.517327 3.518547 6.591921 1.557746 0.000000 4.397785 2.908559 4.861336 8.103375 2.551063 1.525564 0.000000 4.299987 1.475387 4.754488 8.400493 2.471070 2.989636 2.570314 0.000000 4.860412 2.545024 5.348529 8.869622 2.880822 2.564498 1.422132 1.534558 0.000000 1.272024 2.428470 1.379623 4.634631 1.535751 2.534060 3.884702 3.783448 4.344787 0.000000 5.538229 4.325695 5.966134 8.939618 3.853064 2.551612 1.418900 3.863807 2.448325 5.075155 0.000000 2.856366 4.742482 1.471862 2.464630 3.870313 4.790100 6.217655 6.103310 6.750933 2.495521 7.272524 0.000000 6.250629 3.842884 6.734938 10.271272 4.284157 3.858168 2.451626 2.554146 1.416736 5.760543 2.807182 8.152831 0.000000 3.591700 5.796671 2.514201 1.476803 4.691411 5.194417 6.690356 7.106333 7.487208 3.382479 7.519304 1.546262 8.875224 0.000000 5.755074 8.245572 5.028046 1.489812 7.155239 7.464827 8.969325 9.577223 9.883583 5.818954 9.634776 3.848908 11.258855 2.521428 0.000000 6.790613 5.198490 7.236823 10.331419 4.994245 3.857410 2.465662 4.374875 2.840857 6.331011 1.410771 8.589913 2.441142 8.903187 11.041155 0.000000 7.096071 5.004577 7.570676 10.938831 5.169538 4.371496 2.846198 3.861472 2.463064 6.621138 2.442753 8.980781 1.410886 9.512902 11.791397 1.415184 0.000000 6.700903 8.890295 5.505201 2.497688 7.678667 7.981713 9.423361 10.128480 10.368273 6.497731 10.005591 4.471959 11.702271 3.154966 1.544802 11.383500 12.173033 0.000000 6.719820 9.353598 6.229836 2.459775 8.391505 8.763493 10.284513 10.746697 11.147230 6.963541 10.995064 4.904126 12.541029 3.818322 1.542234 12.404819 13.124223 2.540039 0.000000 3.343822 2.104434 2.557823 6.269094 1.109642 2.189492 2.880446 2.707212 3.100866 2.191582 4.075105 4.028570 4.380190 4.875650 7.372193 5.122162 5.249370 7.686954 8.678431 0.000000 3.523047 3.470561 3.503038 6.254403 2.209521 1.108068 2.171410 3.950144 3.404571 2.869720 2.716507 4.694261 4.576302 4.818363 6.971659 4.099766 4.863861 7.338731 8.358464 2.493189 0.000000 2.667896 2.838565 3.807236 6.460826 2.163319 1.108980 2.172853 3.494765 3.142792 2.632485 3.009070 4.864425 4.383155 5.172433 7.288124 4.293154 4.853364 7.990120 8.486466 3.076377 1.779655 0.000000 4.806493 2.101299 5.569881 9.115679 3.390256 3.866560 3.364548 1.105877 2.177162 4.518865 4.552417 6.825247 2.778616 7.895056 10.332021 4.871376 4.144816 10.982067 11.418934 3.750222 4.901276 4.149375 0.000000 4.941682 2.112119 4.917040 8.680535 2.896584 3.639528 3.209241 1.111032 2.156797 4.210737 4.413867 6.295602 2.885116 7.378443 9.893086 4.817383 4.194788 10.314168 11.093869 2.700746 4.430816 4.342509 1.770349 0.000000 2.525774 1.029678 3.804214 6.999560 2.071206 2.801514 3.292574 2.114577 3.027751 2.556063 4.644016 4.864550 4.269174 5.872048 8.206360 5.534281 5.380406 9.012775 9.212599 2.963236 3.821677 2.706494 2.328432 2.966178 0.000000 5.625500 4.951291 6.000937 8.610170 4.210735 2.739485 2.174356 4.741673 3.439588 5.206045 1.097633 7.197726 3.904805 7.216383 9.153203 2.175542 3.437505 9.482539 10.529992 4.454702 2.517924 3.059297 5.484880 5.301275 5.209814 0.000000 2.466663 4.688848 2.081814 2.700067 4.083696 5.026661 6.448859 6.136821 6.894445 2.581932 7.571665 1.105706 8.305722 2.179780 4.131040 8.874714 9.200756 5.051485 4.929951 4.472890 5.122224 4.899625 6.709525 6.447046 4.594202 7.550234 0.000000 3.814632 5.332023 2.117687 2.706769 4.550804 5.626635 6.976462 6.635208 7.397590 3.327420 8.064191 1.104232 8.769309 2.179148 4.099146 9.338613 9.655117 4.490014 5.041815 4.498842 5.520197 5.823523 7.354454 6.663752 5.560965 8.037729 1.792103 0.000000 3.226745 3.679175 1.020815 4.351502 2.602340 3.669309 4.845961 4.733958 5.282890 2.074206 5.904801 2.160843 6.599715 3.058107 5.515433 7.110392 7.413752 5.728295 6.795350 2.228170 3.536117 4.220852 5.648191 4.687152 4.233902 5.974719 2.968080 2.412134 0.000000 6.829159 4.183631 7.309946 10.943438 4.898710 4.737323 3.443681 2.741362 2.175323 6.352887 3.905394 8.719759 1.098222 9.577054 12.011986 3.435858 2.174454 12.473497 13.257634 4.945199 5.524761 5.241801 2.630799 2.868356 4.605039 5.003009 8.820806 9.262106 7.155607 0.000000 4.329088 6.162242 2.796889 2.111526 4.914974 5.348201 6.772876 7.351140 7.625199 3.841782 7.498423 2.178804 8.965928 1.106263 2.754823 8.860604 9.524566 2.807658 4.210480 4.880022 4.790137 5.510628 8.238550 7.511811 6.396523 7.141493 3.090725 2.502427 2.979507 9.699737 0.000000 3.159393 5.547971 2.714669 2.179103 4.403035 4.613150 6.128680 6.829140 7.048033 3.150931 6.860517 2.178290 8.421178 1.117370 2.871044 8.265992 8.964728 3.682024 4.162069 4.771829 4.214915 4.431058 7.600415 7.245996 5.517987 6.479338 2.539973 3.092652 3.383572 9.192992 1.789741 0.000000 5.596990 8.157304 5.167111 2.158550 7.020764 7.103186 8.588868 9.448447 9.607193 5.753365 9.137055 4.186669 10.953556 2.727108 1.120333 10.544064 11.383934 2.170201 2.169873 7.332151 6.562916 6.832341 10.203188 9.859420 8.061967 8.570159 4.427088 4.681188 5.710384 11.769363 2.987520 2.622211 0.000000 4.377142 6.973943 4.019332 1.030928 6.161370 6.749039 8.265101 8.406482 8.961754 4.660577 9.168497 2.649817 10.375578 2.074076 2.085209 10.553216 11.103262 3.375701 2.515826 6.525529 6.558104 6.484644 9.018145 8.763100 6.811336 8.891755 2.441254 2.985858 4.748500 11.006429 2.975774 2.516962 2.588914 0.000000 7.684043 6.264642 8.111188 11.034789 5.970155 4.728681 3.455574 5.470630 3.936638 7.247316 2.177780 9.428911 3.437168 9.614423 11.637593 1.095797 2.183095 11.928160 13.018173 6.077129 4.805043 5.099301 5.948019 5.889340 6.572571 2.505777 9.748962 10.196825 7.971954 4.344778 9.517538 8.929771 11.074423 11.293926 0.000000 8.159874 5.976515 8.637248 12.032202 6.230368 5.467289 3.942033 4.732594 3.453787 7.694991 3.438608 10.056781 2.178998 10.603595 12.881684 2.183561 1.095861 13.244423 14.218668 6.268483 5.940378 5.925750 4.868915 4.970134 6.339886 4.346493 10.272869 10.709461 8.450750 2.505285 10.598813 10.058690 12.467267 12.196590 2.519876 0.000000 7.606717 9.850915 6.524047 3.456103 8.602856 8.777033 10.199675 11.068185 11.219300 7.453529 10.676861 5.529928 12.530757 4.141879 2.190559 12.049025 12.918982 1.105653 2.781753 8.629164 8.070372 8.745686 11.931920 11.283765 9.950347 10.068752 6.069853 5.592523 6.744915 13.344932 3.785695 4.501902 2.502310 4.227213 12.521630 13.981591 0.000000 7.112805 9.189100 5.718781 2.743366 8.044426 8.528886 9.962558 10.440038 10.805249 6.843483 10.636813 4.593840 12.148843 3.548112 2.182381 12.000251 12.704735 1.104873 2.791035 7.968247 7.941726 8.606151 11.282176 10.535940 9.357798 10.191530 5.183793 4.345571 5.865938 12.856879 3.192701 4.315250 3.091992 3.582544 12.597494 13.773506 1.798096 0.000000 6.387250 8.348022 5.006355 2.791773 7.050737 7.285251 8.669595 9.498167 9.646620 6.019491 9.189933 4.219318 10.941211 2.895576 2.210461 10.543241 11.356265 1.105079 3.515454 6.969392 6.558692 7.400811 10.411369 9.643286 8.562423 8.653349 4.980183 4.291219 5.095132 11.736144 2.211429 3.371412 2.533275 3.784720 11.060374 12.411977 1.782972 1.790307 0.000000 6.413789 9.173771 6.298984 2.729939 8.328287 8.688943 10.210293 10.599169 11.035905 6.852915 10.957817 4.976316 12.433135 4.039730 2.201405 12.361897 13.047242 3.512608 1.107246 8.744375 8.394554 8.289033 11.186506 11.030537 8.914943 10.526436 4.762369 5.243258 6.997422 13.128096 4.672364 4.217049 2.520736 2.359730 12.998275 14.140293 3.794733 3.815627 4.379810 0.000000 7.630697 10.281070 7.155861 3.430445 9.257225 9.508947 11.016597 11.648378 11.957585 7.872828 11.627920 5.890753 13.333018 4.676183 2.192787 13.037298 13.836547 2.780955 1.104334 9.536650 9.025225 9.215474 12.345515 12.012638 10.140248 11.080731 5.971029 6.048279 7.683374 14.095107 4.930157 4.913847 2.512623 3.573703 13.584386 14.925703 2.564941 3.134926 3.799592 1.786367 0.000000 7.123463 9.639588 6.427181 2.704830 8.734694 9.273812 10.791526 11.045628 11.563409 7.289431 11.586433 5.017767 12.968643 4.157004 2.183528 12.987759 13.631552 2.801124 1.105373 8.941661 8.907007 9.072366 11.708537 11.308575 9.546282 11.188384 5.055170 4.918882 6.926775 13.627448 4.497792 4.736109 3.094036 2.762048 13.650597 14.725976 3.153887 2.597144 3.822424 1.793056 1.794170 0.000000 C15H23N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:18,19,16,17,11,13,14,12,6,8,15,7,9,5,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,15.3,19.1/rA:42O1NNNCCC3CC3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s7s8;s1s3s5;s7;s3;s9;s4s12;s4;s11;s13s16;s15;s15;s5;s6;s6;s8;s8;s2;s11;s12;s12;s3;s13;s14;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0003939 0.1119023 0.1049604 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= 12880 NPrTT= 64729 LenC2= 10444 LenP2D= 32679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.73D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 220 220 220 220 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -823.386681044279 -823.355830308107 0.030850736172 -823.614247993302 -0.258417685195 -823.604605674244 0.009642319058 -823.749865947095 -0.145260272850 -823.777586778416 -0.027720831321 -823.778418346578 -0.000831568162 -823.778516200113 -0.000097853534 -823.778533516602 -0.000017316489 -823.778536200060 -0.000002683458 -823.778615034144 -0.000078834084 -823.778615494590 -0.000000460446 -823.778615444485 0.000000050105 -823.778615569179 -0.000000124694 -823.778615580579 -0.000000011400 -823.778615581113 -0.000000000534 -823.778615581244 -0.000000000131 -823.778615581266 -0.000000000023 -823.778615581 18 8.195546187004e+02 -4.627248930561e+03 1.628762595481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730836. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.91D+02 5.87D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 8.20D+01 2.58D+00. 126 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.45D-01 4.41D-02. 126 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 4.00D-05 7.33D-04. 65 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 9.57D-09 1.58D-05. 3 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.24D-12 8.77D-08. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 6.02D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.08D-15 Solved reduced A of dimension 574 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.068 -4.262 173.683 3.407 2.212 129.706 355.966 -2.015 316.893 6.960 4.854 243.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2918.400S Fri May 5 06:06:50 2017 -18.73215 -14.03215 -13.98042 -13.97740 -9.99821 -9.94036 -9.93325 -9.92762 -9.92479 -9.91954 -9.91150 -9.90777 -9.90183 -9.90144 -9.90066 -9.90004 -9.89976 -9.88357 -9.87926 -0.94567 -0.84778 -0.83457 -0.81979 -0.77136 -0.71200 -0.70168 -0.68745 -0.66776 -0.64780 -0.61661 -0.59160 -0.58624 -0.55536 -0.53934 -0.53490 -0.51319 -0.50652 -0.47750 -0.45072 -0.43966 -0.43440 -0.41739 -0.41518 -0.40670 -0.39695 -0.39191 -0.38828 -0.37926 -0.37188 -0.36745 -0.35936 -0.35714 -0.34579 -0.33996 -0.33640 -0.33038 -0.32335 -0.31935 -0.31578 -0.30633 -0.30156 -0.29675 -0.29607 -0.29012 -0.28723 -0.22056 -0.21743 -0.21134 -0.20540 -0.16899 -0.16796 -0.03627 -0.03133 -0.02207 0.04449 0.06801 0.07843 0.09225 0.09306 0.10227 0.10319 0.10710 0.11225 0.11430 0.11859 0.12290 0.12700 0.13408 0.13741 0.13974 0.14900 0.15226 0.15618 0.15993 0.16316 0.16555 0.17374 0.17980 0.18394 0.18493 0.19256 0.19332 0.20151 0.20793 0.21063 0.21222 0.21476 0.21912 0.22453 0.23025 0.24618 0.25014 0.25674 0.26557 0.27013 0.27668 0.28359 0.29284 0.29795 0.30741 0.31109 0.31523 0.32192 0.32750 0.33753 0.33992 0.34384 0.35393 0.35914 0.36454 0.36601 0.37650 0.37749 0.38293 0.38833 0.39088 0.39769 0.39919 0.40661 0.41063 0.42204 0.42269 0.42958 0.43482 0.44604 0.45629 0.46912 0.47711 0.48228 0.49561 0.50436 0.50590 0.50958 0.53948 0.55096 0.55555 0.57280 0.58863 0.62440 0.63251 0.64198 0.66276 0.67561 0.69162 0.70131 0.72919 0.74009 0.75409 0.76431 0.77048 0.79411 0.80108 0.81499 0.84431 0.84749 0.87135 0.88107 0.90324 0.91941 0.92766 0.94280 0.95271 0.95520 0.96319 0.97384 0.99613 0.99858 1.01116 1.01445 1.03842 1.05057 1.06135 1.06538 1.07288 1.08753 1.09208 1.10782 1.12556 1.13008 1.14531 1.15483 1.16022 1.19740 1.20658 1.22423 1.24644 1.26531 1.29611 1.30232 1.31730 1.35431 1.43914 1.46310 1.48101 1.54730 1.59763 1.73387 22.31048 22.48801 22.49162 22.54494 22.54924 22.58313 22.61671 22.62119 22.62461 22.63814 22.65019 22.67520 22.70641 22.70770 22.79572 31.48428 31.51272 31.52722 41.57293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.274980 -0.295252 -0.365731 -0.308411 -0.267732 -0.559078 0.316154 -0.562616 0.235103 0.215926 -0.399046 -0.397780 -0.364386 -0.341133 -0.024184 -0.242322 -0.246917 -0.671084 -0.713785 0.223731 0.214143 0.257020 0.234475 0.228096 0.289464 0.231898 0.237996 0.236514 0.300329 0.227603 0.195678 0.216803 0.183612 0.251129 0.226022 0.225927 0.205675 0.223000 0.210110 0.208825 0.213697 0.225509 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C C C C C C C C C C -0.274980 -0.005789 -0.065403 -0.057281 -0.044001 -0.087915 0.316154 -0.100045 0.235103 0.215926 -0.167149 0.076730 -0.136782 0.071348 0.159427 -0.016300 -0.020990 -0.032299 -0.065754 0.00000 1.61310615e-01 6.45064012e-01 -8.11720259e-01 2.50067792e+02 -4.26168322e+00 1.73682737e+02 3.40655597e+00 2.21245758e+00 1.29706236e+02 -7.2791 -2.0479 -0.0005 0.0004 0.0011 5.7862 10.6390 21.9121 24.0447 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2453 21.8260 22.4500 40.1568 50.2755 71.5179 103.2098 123.6761 142.3807 153.8484 180.2945 201.3072 212.6292 242.5211 247.8112 270.5348 296.7714 331.7094 346.6399 364.4340 419.9822 427.7725 443.3967 448.8401 486.1598 505.2401 542.1743 560.1368 578.1444 615.7402 666.4690 675.9220 699.7120 717.8367 720.3419 745.8372 753.1034 799.9346 824.3336 851.9811 857.3005 880.2318 916.6150 919.0691 943.4371 948.1035 954.4306 965.2009 984.2956 1012.9587 1035.6039 1042.1122 1062.2566 1081.6528 1092.7246 1100.2086 1108.1584 1134.8512 1148.8781 1166.8984 1172.6701 1174.6833 1185.6247 1195.4916 1202.0908 1209.9163 1217.4636 1249.3373 1261.8629 1288.8645 1299.4682 1304.1080 1311.7173 1329.7828 1336.8043 1339.5051 1351.6150 1371.6033 1385.3657 1385.7011 1387.9937 1436.9692 1441.9178 1448.9548 1451.5131 1452.0048 1455.1073 1465.5819 1471.7972 1478.2471 1486.7980 1486.9362 1493.7475 1497.1319 1591.5317 1613.3852 1617.0973 2850.0947 2886.6383 2943.8774 2966.5234 2972.6848 2973.9346 2981.7047 3010.5604 3019.4861 3024.2001 3031.4889 3066.3209 3075.9365 3080.7823 3084.8361 3090.5668 3105.7368 3113.1009 3134.5280 3157.4360 3415.2694 3445.8224 3558.5468 3.5034 3.4444 4.1168 4.3292 3.8672 2.7925 2.2309 2.9220 3.5981 3.1180 2.5539 1.3671 3.8025 1.1601 2.3229 2.8550 4.4240 3.5770 3.1265 3.0064 2.7493 2.6970 4.1843 2.4963 3.0402 2.9934 1.5452 2.1181 4.6296 3.5574 1.7886 1.4408 4.2319 3.2482 2.6753 2.4303 1.5964 1.6606 2.4462 2.2840 2.0188 1.7382 1.1794 1.7495 1.7018 2.0110 1.7057 1.8614 1.3234 3.7906 2.4323 3.6581 2.6182 2.2105 2.5535 2.0164 2.0578 3.6632 2.2952 1.9486 1.0667 1.2297 1.8038 2.2968 1.6316 2.0699 1.4062 1.5215 1.3797 1.1678 1.4698 1.2822 1.2551 1.4050 1.4214 1.3350 1.5982 1.2460 4.3583 1.4083 1.2223 2.1090 1.2013 1.1149 1.1672 1.1107 1.1437 1.0621 1.1041 1.1344 1.1127 2.0712 1.3712 1.3843 6.6301 6.4274 5.9293 1.0821 1.0703 1.0682 1.0618 1.0820 1.0362 1.0355 1.0632 1.0844 1.1011 1.0931 1.0986 1.0986 1.1051 1.1003 1.0996 1.0873 1.0884 1.0924 1.1004 1.0739 1.0748 1.0779 0.0002 0.0010 0.0012 0.0041 0.0058 0.0084 0.0140 0.0263 0.0430 0.0435 0.0489 0.0326 0.1013 0.0402 0.0840 0.1231 0.2296 0.2319 0.2213 0.2353 0.2857 0.2908 0.4847 0.2963 0.4234 0.4502 0.2676 0.3915 0.9117 0.7947 0.4681 0.3878 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