Gaussian 09 GINC-KIMIK2155 CBGUSER 000005426 EM64L-G09RevD.01 14-Apr-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 248.15009999999984 0 1 AuxInfo=1/0/N:18,19,16,17,8,9,13,14,7,15,10,11,12,6,5,4,1,2,3/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s2s5;s3s5;s11;s12s13;s4s6s9;s13;s14;s16;s17s18;s7;s8;s8;s9;s9;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25861.inp" -scrdir="/scratch/" chk=000005426.chk nprocshared=12 mem=21GB #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 000005426 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 13 13 14 16 16 17 17 18 18 19 10 11 12 15 7 11 12 10 15 25 8 10 20 9 21 22 15 23 24 13 14 14 16 17 18 26 19 27 19 28 29 1.2309 1.2169 1.2169 1.2309 1.4389 1.3792 1.3788 1.3944 1.3915 1.0164 1.52 1.5185 1.0972 1.5178 1.0964 1.0961 1.5101 1.0957 1.0954 1.4623 1.4626 1.3871 1.3797 1.3798 1.3978 1.0836 1.3977 1.0837 1.4099 1.087 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 10 10 15 5 5 5 8 8 10 7 7 7 9 9 21 8 8 8 15 15 23 1 1 6 2 2 5 3 3 5 11 11 14 12 12 13 4 4 6 13 13 18 14 14 19 16 16 19 17 17 18 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 12 15 25 25 8 10 20 10 20 20 9 21 22 21 22 22 15 23 24 23 24 24 6 7 7 5 13 13 5 14 14 14 16 16 13 17 17 6 9 9 18 26 26 19 27 27 19 28 28 18 29 29 123.7212 123.7215 112.5573 128.4638 115.7448 115.7902 111.0106 108.2035 109.2481 111.2672 109.914 107.0894 109.4087 110.3559 111.8416 109.8408 108.4767 106.8635 111.4764 110.894 109.6339 108.0895 108.5211 108.1295 122.3153 122.7718 114.7886 130.1459 124.1906 105.6633 130.3527 123.9941 105.6531 108.056 129.9913 121.9526 108.0685 129.9855 121.946 122.9164 121.4221 115.6032 117.105 121.9679 120.9271 117.1097 121.9657 120.9246 120.9449 119.6568 119.3983 120.9418 119.6662 119.392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 7 7 12 12 7 7 11 11 15 15 25 25 10 10 25 25 5 5 5 10 10 10 20 20 20 5 5 8 8 20 20 7 7 7 21 21 21 22 22 22 8 8 23 23 24 24 2 2 5 5 3 3 5 5 11 11 16 16 11 11 14 14 12 12 13 13 13 13 26 26 14 14 27 27 16 16 28 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 10 20 8 10 20 2 13 2 13 3 14 3 14 1 7 1 7 4 9 4 9 9 21 22 9 21 22 9 21 22 1 6 1 6 1 6 15 23 24 15 23 24 15 23 24 4 6 4 6 4 6 14 16 14 16 13 17 13 17 12 17 12 17 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29 -121.2835 116.3506 0.0878 58.7145 -63.6514 -179.9142 -0.3113 179.5676 179.6904 -0.4306 0.3235 -179.5681 -179.6782 0.4301 -178.3273 -2.2765 2.0855 178.1363 178.4336 1.1779 -1.9793 -179.235 -178.8027 60.2301 -58.5896 -58.2329 -179.2001 61.9803 60.2175 -60.7497 -179.5694 -30.7585 153.2109 -152.9675 31.002 86.8972 -89.1334 57.1083 -63.3789 177.2927 178.3876 57.9005 -61.4279 -65.1424 174.3704 55.042 153.7548 -28.9448 -84.1254 93.175 32.9174 -149.7823 -179.8601 0.0582 0.2518 -179.8299 179.8488 -0.0605 -0.2508 179.8399 -0.0006 179.9175 -179.9269 -0.0087 -179.9333 0.0713 -0.0248 179.9797 179.9305 -0.0659 0.0321 -179.9643 0.0342 -179.9983 -179.9703 -0.0028 -0.0221 179.9914 179.9743 -0.0122 -0.0111 179.9755 -179.9786 0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 8065 LenP2D= 26980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.97D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.00769 0.00990 0.01184 0.01351 0.01391 0.01583 0.01676 0.01785 0.01878 0.01968 0.02007 0.02023 0.02064 0.02082 0.02235 0.02244 0.02259 0.02753 0.02966 0.03625 0.04105 0.04514 0.05119 0.05657 0.06078 0.07051 0.07869 0.08801 0.09628 0.11549 0.15313 0.15881 0.16000 0.16000 0.16015 0.16024 0.19077 0.20579 0.21866 0.22001 0.22898 0.23322 0.24527 0.24781 0.24951 0.24998 0.25000 0.25031 0.26157 0.29116 0.29649 0.29975 0.31385 0.33873 0.34085 0.34160 0.34191 0.34248 0.34629 0.35164 0.35182 0.35554 0.35568 0.37287 0.39954 0.41407 0.42926 0.43394 0.44035 0.44961 0.45461 0.45970 0.46811 0.47999 0.48203 0.49327 0.87785 0.90547 0.93381 0.96802 RFO step: Lambda=-7.35442149D-07. 1 2 0.00109943 0.00000072 0.00000062 0.00000037 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 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 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 2.37051 2.37160 2.37169 2.37487 2.75827 2.70210 2.69793 2.66210 2.67806 1.94310 2.92306 2.92322 2.10008 2.91376 2.08593 2.08604 2.88014 2.09596 2.08304 2.82419 2.82794 2.67803 2.65071 2.65018 2.68182 2.06795 2.68200 2.06797 2.67994 2.06939 2.06945 2.14525 2.17725 1.95590 2.24360 2.01840 2.02118 1.97880 1.91592 1.83569 1.95495 1.90682 1.86433 1.91813 1.90344 1.90946 1.92006 1.92963 1.88260 1.97274 1.92828 1.94967 1.87563 1.87163 1.86058 2.11435 2.15945 2.00895 2.17186 2.27088 1.84042 2.18003 2.26491 1.83819 1.89357 2.26915 2.12045 1.89643 2.26774 2.11901 2.09467 2.16930 2.01907 2.05107 2.10893 2.12319 2.05152 2.10876 2.12289 2.11179 2.08814 2.08326 2.11252 2.08762 2.08304 -2.10931 1.97291 -0.02704 1.14560 -1.05536 -3.05531 0.08505 -3.06369 3.12622 -0.02252 -0.09207 3.06013 -3.13105 0.02115 3.14093 -0.03136 0.00286 3.11376 3.12710 0.00333 -0.01803 3.14139 3.14139 1.03528 -1.02006 -0.96172 -3.06783 1.16002 1.10037 -1.00575 -3.06109 -0.44018 2.73300 -2.65463 0.51856 1.54137 -1.56863 0.94060 -1.16181 3.05332 3.03665 0.93425 -1.13381 -1.16904 3.01174 0.94369 2.69105 -0.46923 -1.45997 1.66294 0.53466 -2.62562 -3.13461 0.00177 0.01469 -3.13213 -3.14132 0.00321 -0.01105 3.13349 -0.00227 3.13668 -3.13917 -0.00022 -3.13535 0.00263 0.00044 3.13842 3.13805 0.00097 -0.00028 -3.13736 -0.00015 3.13894 -3.13810 0.00099 0.00056 -3.13844 3.13760 -0.00140 -0.00035 3.13866 -3.13945 -0.00044 0.00011 0.00006 0.00014 0.00013 0.00017 -0.00005 0.00001 0.00003 0.00003 0.00005 -0.00001 0.00015 0.00005 0.00006 0.00001 0.00007 0.00012 0.00000 0.00003 0.00028 0.00025 0.00000 0.00006 0.00006 0.00006 0.00002 0.00006 0.00002 0.00000 0.00003 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00007 -0.00004 -0.00002 -0.00004 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00009 0.00007 0.00002 -0.00007 0.00005 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00006 -0.00002 0.00006 -0.00002 0.00005 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00005 0.00003 -0.00004 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00001 0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 0.00010 0.00008 0.00009 -0.00002 0.00001 0.00011 0.00004 0.00002 -0.00005 0.00007 0.00011 0.00005 0.00001 0.00002 0.00007 0.00002 0.00001 0.00015 0.00014 0.00002 0.00003 0.00003 0.00004 0.00001 0.00004 0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00012 0.00010 0.00000 -0.00008 0.00008 0.00023 -0.00007 -0.00010 -0.00011 0.00000 0.00006 -0.00020 0.00003 0.00002 -0.00007 0.00011 0.00011 -0.00002 -0.00018 0.00018 -0.00004 0.00002 0.00004 -0.00007 0.00013 -0.00012 -0.00017 0.00022 -0.00005 -0.00021 0.00026 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0.00026 0.00000 0.00013 0.00003 0.00015 0.00027 -0.00002 0.00006 0.00044 0.00039 -0.00001 0.00007 0.00007 0.00005 0.00004 0.00006 0.00003 0.00005 0.00005 0.00005 -0.00006 -0.00007 -0.00009 0.00004 -0.00008 0.00003 0.00010 -0.00012 0.00014 -0.00030 0.00018 0.00003 0.00026 0.00002 -0.00011 0.00002 -0.00011 -0.00009 0.00009 0.00039 -0.00024 -0.00026 -0.00009 0.00008 0.00012 -0.00015 0.00000 -0.00010 -0.00002 0.00012 0.00001 -0.00012 0.00013 -0.00009 0.00006 0.00003 -0.00009 0.00004 0.00005 -0.00006 -0.00003 0.00011 -0.00007 0.00011 -0.00004 -0.00008 0.00011 -0.00004 0.00004 0.00006 -0.00010 0.00003 0.00007 -0.00010 -0.00314 -0.00271 -0.00277 -0.00047 -0.00005 -0.00010 0.00233 0.00134 -0.00003 -0.00102 -0.00031 -0.00181 0.00210 0.00060 0.00010 -0.00079 0.00029 -0.00060 0.00061 -0.00045 0.00042 -0.00064 -0.00002 -0.00022 -0.00006 -0.00035 -0.00055 -0.00039 -0.00038 -0.00058 -0.00042 -0.00005 0.00086 0.00015 0.00106 0.00008 0.00099 -0.00080 -0.00081 -0.00102 -0.00060 -0.00061 -0.00082 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0.00005 0.00008 -0.00013 0.00004 0.00010 -0.00013 -0.00188 -0.00141 -0.00145 -0.00130 -0.00084 -0.00087 0.00103 -0.00025 0.00052 -0.00076 0.00023 0.00000 0.00076 0.00053 0.00171 -0.00083 0.00170 -0.00085 0.00145 -0.00077 0.00146 -0.00075 -0.00066 -0.00067 -0.00068 -0.00101 -0.00102 -0.00102 -0.00103 -0.00104 -0.00104 -0.00105 0.00157 -0.00101 0.00161 -0.00105 0.00157 -0.00050 -0.00032 -0.00058 -0.00043 -0.00025 -0.00051 -0.00043 -0.00025 -0.00051 -0.00087 0.00146 -0.00076 0.00156 -0.00079 0.00153 -0.00069 -0.00071 0.00069 0.00068 -0.00031 -0.00056 -0.00006 -0.00032 -0.00039 -0.00016 -0.00038 -0.00015 0.00017 -0.00008 0.00016 -0.00009 0.00037 0.00019 0.00008 -0.00009 -0.00011 -0.00010 0.00014 0.00015 -0.00004 -0.00012 0.00014 0.00006 0.00005 0.00014 0.00004 0.00012 2.37062 2.37165 2.37181 2.37498 2.75860 2.70202 2.69793 2.66214 2.67814 1.94320 2.92301 2.92355 2.10018 2.91394 2.08597 2.08621 2.88048 2.09596 2.08311 2.82479 2.82847 2.67804 2.65081 2.65028 2.68192 2.06800 2.68210 2.06801 2.67994 2.06945 2.06951 2.14515 2.17730 1.95591 2.24364 2.01825 2.02129 1.97913 1.91572 1.83573 1.95453 1.90700 1.86442 1.91819 1.90349 1.90937 1.92001 1.92964 1.88262 1.97281 1.92849 1.94962 1.87534 1.87157 1.86070 2.11441 2.15943 2.00883 2.17159 2.27107 1.84049 2.17982 2.26505 1.83825 1.89349 2.26920 2.12048 1.89635 2.26777 2.11906 2.09457 2.16936 2.01913 2.05099 2.10899 2.12319 2.05144 2.10883 2.12291 2.11183 2.08822 2.08313 2.11256 2.08772 2.08291 -2.11119 1.97150 -0.02849 1.14430 -1.05620 -3.05618 0.08608 -3.06394 3.12674 -0.02327 -0.09184 3.06013 -3.13030 0.02167 -3.14054 -0.03220 0.00456 3.11291 3.12854 0.00256 -0.01657 3.14064 3.14073 1.03461 -1.02074 -0.96272 -3.06885 1.15900 1.09934 -1.00679 -3.06213 -0.44123 2.73457 -2.65564 0.52017 1.54033 -1.56706 0.94010 -1.16213 3.05274 3.03622 0.93399 -1.13432 -1.16947 3.01149 0.94318 2.69018 -0.46777 -1.46073 1.66450 0.53387 -2.62409 -3.13530 0.00106 0.01538 -3.13145 3.14156 0.00265 -0.01111 3.13317 -0.00266 3.13652 -3.13955 -0.00037 -3.13518 0.00255 0.00059 3.13832 3.13841 0.00116 -0.00020 -3.13745 -0.00026 3.13884 -3.13796 0.00114 0.00052 -3.13856 3.13774 -0.00134 -0.00030 3.13879 -3.13941 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000048 0.004196 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.015292e-06 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 13 13 14 16 16 17 17 18 18 19 10 11 12 15 7 11 12 10 15 25 8 10 20 9 21 22 15 23 24 13 14 14 16 17 18 26 19 27 19 28 29 1.2544 1.255 1.255 1.2567 1.4596 1.4299 1.4277 1.4087 1.4172 1.0282 1.5468 1.5469 1.1113 1.5419 1.1038 1.1039 1.5241 1.1091 1.1023 1.4945 1.4965 1.4172 1.4027 1.4024 1.4192 1.0943 1.4193 1.0943 1.4182 1.0951 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 11 10 10 15 5 5 5 8 8 10 7 7 7 9 9 21 8 8 8 15 15 23 1 1 6 2 2 5 3 3 5 11 11 14 12 12 13 4 4 6 13 13 18 14 14 19 16 16 19 17 17 18 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 12 15 25 25 8 10 20 10 20 20 9 21 22 21 22 22 15 23 24 23 24 24 6 7 7 5 13 13 5 14 14 14 16 16 13 17 17 6 9 9 18 26 26 19 27 27 19 28 28 18 29 29 122.9139 124.7475 112.0648 128.5488 115.646 115.8049 113.3771 109.7741 105.1771 112.0104 109.2529 106.8183 109.9005 109.0592 109.4039 110.0113 110.5597 107.865 113.0296 110.4825 111.708 107.4658 107.2367 106.6031 121.1436 123.7271 115.1041 124.4384 130.1118 105.4483 124.9062 129.7701 105.3204 108.4936 130.0128 121.4929 108.6572 129.932 121.4106 120.0159 124.2915 115.6841 117.5176 120.8325 121.6496 117.5437 120.823 121.6328 120.9965 119.6415 119.3618 121.0387 119.6117 119.3494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 11 11 12 12 12 7 7 12 12 7 7 11 11 15 15 25 25 10 10 25 25 5 5 5 10 10 10 20 20 20 5 5 8 8 20 20 7 7 7 21 21 21 22 22 22 8 8 23 23 24 24 2 2 5 5 3 3 5 5 11 11 16 16 11 11 14 14 12 12 13 13 13 13 26 26 14 14 27 27 16 16 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 10 20 8 10 20 2 13 2 13 3 14 3 14 1 7 1 7 4 9 4 9 9 21 22 9 21 22 9 21 22 1 6 1 6 1 6 15 23 24 15 23 24 15 23 24 4 6 4 6 4 6 14 16 14 16 13 17 13 17 12 17 12 17 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 -120.8547 113.0395 -1.5492 65.6381 -60.4677 -175.0564 4.8728 -175.5363 179.119 -1.2901 -5.2752 175.3325 -179.3961 1.2115 -180.0381 -1.797 0.1641 178.4052 179.1694 0.1909 -1.0331 179.9885 179.9884 59.3171 -58.4451 -55.1023 -175.7736 66.4642 63.0463 -57.625 -175.3873 -25.2206 156.5894 -152.099 29.711 88.3142 -89.8757 53.8923 -66.5668 174.9425 173.9874 53.5284 -64.9623 -66.9808 172.5601 54.0694 154.1857 -26.885 -83.6499 95.2795 30.6339 -150.4367 -179.5998 0.1011 0.8414 -179.4577 180.0154 0.184 -0.633 179.5357 -0.13 179.7185 -179.8614 -0.0129 -179.6423 0.1507 0.025 179.818 179.7968 0.0553 -0.016 -179.7575 -0.0087 179.8478 -179.7999 0.0566 0.0322 -179.8194 179.7714 -0.0802 -0.0202 179.8317 -179.8771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 0 248.15009999999984 AuxInfo=1/0/N:18,19,16,17,8,9,13,14,7,15,10,11,12,6,5,4,1,2,3/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s2s5;s3s5;s11;s12s13;s4s6s9;s13;s14;s16;s17s18;s7;s8;s8;s9;s9;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.087031 0.000000 3.381957 4.633128 0.000000 4.604867 6.964470 5.568232 0.000000 2.729017 2.355222 2.356889 5.459894 0.000000 2.300979 5.203041 3.949897 2.304932 3.616146 0.000000 2.417489 2.974552 2.977806 4.141534 1.438923 2.454755 0.000000 3.629744 4.076486 3.132794 3.617998 2.439073 2.753373 1.519952 0.000000 4.154273 5.112051 4.394154 2.394504 3.761815 2.456168 2.479330 1.517766 0.000000 1.230860 3.984636 3.157107 3.617571 2.396138 1.394432 1.518493 2.508068 2.924016 0.000000 3.551441 1.216883 3.480251 6.625282 1.379181 4.762365 2.485172 3.546769 4.807577 3.470217 0.000000 3.161525 3.479345 1.216949 5.933225 1.378796 4.120988 2.484838 3.032699 4.439977 3.017146 2.293940 0.000000 4.350016 2.370484 3.469770 7.722663 2.264860 5.798358 3.661219 4.541984 5.947978 4.476259 1.462336 2.306863 0.000000 4.164106 3.470343 2.368663 7.374615 2.264634 5.493277 3.661070 4.310975 5.772634 4.273129 2.306450 1.462618 1.387058 0.000000 3.612378 5.764546 4.543208 1.230880 4.235905 1.391473 2.911411 2.502475 1.510124 2.508877 5.395447 4.780713 6.500175 6.202432 0.000000 5.544722 3.033299 4.730487 9.074983 3.618629 7.130048 4.973775 5.856400 7.252849 5.782358 2.575938 3.628915 1.379736 2.419340 7.848281 0.000000 5.243584 4.731697 3.030083 8.459987 3.618463 6.615706 4.973690 5.486462 6.956118 5.457877 3.628583 2.576226 2.419352 1.379838 7.337158 2.847339 0.000000 6.395841 4.403256 5.088768 9.989533 4.580163 8.034667 6.005995 6.771905 8.233943 6.708749 3.785771 4.191490 2.369610 2.751499 8.782591 1.397828 2.442932 0.000000 6.268774 5.091062 4.400158 9.718575 4.580099 7.813748 6.005956 6.616730 8.106184 6.572744 4.191191 3.786053 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1.7501 255.3269 -20.0168 9.9604 9.6531 16.0664 -17.6975 -22.8279 -0.6866 -3.5282 -7.6122 -5972.3092 -923.3022 -544.5964 -133.4088 98.7654 -43.1563 -0.6690 2.9579 0.7971 -959.2441 -978.3590 -228.3901 17.3346 9.0222 20.0366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:18,19,16,17,8,9,13,14,7,15,10,11,12,6,5,4,1,2,3/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s2s5;s3s5;s11;s12s13;s4s6s9;s13;s14;s16;s17s18;s7;s8;s8;s9;s9;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.158437 0.000000 3.344491 4.707455 0.000000 4.634984 6.930501 5.723699 0.000000 2.806170 2.376819 2.379931 5.581065 0.000000 2.320760 5.168106 4.031734 2.317233 3.700107 0.000000 2.474130 2.940464 2.984388 4.218176 1.459611 2.495290 0.000000 3.709377 4.051261 3.250243 3.712606 2.512920 2.815633 1.546815 0.000000 4.221885 5.060368 4.519847 2.461813 3.848210 2.490682 2.528585 1.541894 0.000000 1.254421 3.974713 3.177588 3.652888 2.459900 1.408720 1.546902 2.564964 2.968086 0.000000 3.645269 1.254998 3.569543 6.747223 1.429891 4.846298 2.538347 3.650949 4.909099 3.541865 0.000000 3.189797 3.566679 1.255044 6.145131 1.427681 4.262346 2.558159 3.217639 4.630659 3.103720 2.369938 0.000000 4.406722 2.495068 3.591810 7.898718 2.327351 5.910395 3.737126 4.713943 6.114982 4.554917 1.494499 2.367412 0.000000 4.188416 3.589438 2.493495 7.598891 2.325235 5.634054 3.744459 4.521191 5.983686 4.358413 2.363356 1.496479 1.417151 0.000000 3.661735 5.713343 4.677645 1.256727 4.334208 1.417166 2.962893 2.557149 1.524104 2.545796 5.495254 4.971815 6.653739 6.402431 0.000000 5.614597 3.206992 4.882221 9.262179 3.705138 7.251500 5.072262 6.051336 7.439761 5.874643 2.626175 3.707069 1.402697 2.460232 8.014132 0.000000 5.264045 4.880606 3.201439 8.737892 3.702460 6.789978 5.083488 5.744942 7.219944 5.563582 3.702634 2.626866 2.458996 1.402416 7.587037 2.880804 0.000000 6.452839 4.594512 5.268561 10.222890 4.683183 8.183794 6.124432 7.012169 8.468879 6.815142 3.858962 4.274930 2.412679 2.799139 8.992500 1.419160 2.470035 0.000000 6.305344 5.269733 4.589821 9.992807 4.681833 7.986197 6.128721 6.883886 8.374450 6.685080 4.271163 3.860616 2.797714 2.412853 8.807950 2.469439 1.419254 1.418164 0.000000 2.955291 2.417660 4.030711 4.523458 2.053001 2.972330 1.111313 2.182039 2.787134 2.150050 2.530944 3.407206 3.964748 4.338796 3.324296 5.152925 5.733175 6.369221 6.608542 0.000000 4.582528 3.879326 3.774801 4.588904 2.763914 3.873577 2.173977 1.103829 2.181910 3.509266 3.596522 3.536684 4.635790 4.608498 3.502332 5.864573 5.821051 6.856892 6.838403 2.487322 0.000000 3.870666 4.737377 2.592444 3.913605 2.762726 3.053760 2.178476 1.103886 2.188945 2.857417 4.074983 2.943243 4.853918 4.337135 2.877765 6.220807 5.389510 6.993609 6.645004 3.092063 1.784549 0.000000 4.608124 4.856120 5.321492 2.921274 4.183269 3.017616 2.833289 2.191910 1.109137 3.399863 4.985115 5.213731 6.334876 6.443997 2.137242 7.574907 7.760227 8.725672 8.805230 2.636293 2.489941 3.106308 0.000000 5.202592 5.979004 5.054671 2.617762 4.695375 3.339835 3.501845 2.202227 1.102299 3.959817 5.785757 5.318775 6.910793 6.682928 2.129226 8.232083 7.840818 9.200785 9.030756 3.817919 2.577214 2.517475 1.773116 0.000000 2.506818 5.943840 4.594622 2.498788 4.500018 1.028244 3.423105 3.823973 3.415221 2.072591 5.610137 4.924606 6.590990 6.253787 2.081899 7.901566 7.323571 8.775000 8.524264 3.864195 4.894454 3.945485 3.905336 4.158152 0.000000 6.098678 3.068800 5.768121 9.669767 4.242818 7.695689 5.469372 6.497011 7.794545 6.330335 2.931644 4.541656 2.176819 3.453276 8.421308 1.094313 3.975064 2.200302 3.468293 5.326897 6.230485 6.825902 7.776391 8.621408 8.363130 0.000000 5.521468 5.765460 3.060631 8.769868 4.239333 6.915792 5.488361 5.988455 7.422735 5.815348 4.537270 2.931063 3.452298 2.176471 7.694448 3.975076 1.094321 3.468634 2.200218 6.284819 6.159178 5.442359 8.092357 7.954690 7.379961 5.069297 0.000000 7.442489 5.361074 6.358231 11.277701 5.721237 9.225663 7.145879 8.048164 9.495788 7.844189 4.784760 5.368796 3.409900 3.894068 10.042059 2.179545 3.454018 1.095074 2.175618 7.313235 7.841094 8.062544 9.701572 10.231933 9.806477 2.535044 4.365471 0.000000 7.216894 6.359662 5.354519 10.909441 5.719392 8.916249 7.152436 7.851327 9.347633 7.645031 5.365002 4.785629 3.892678 3.409784 9.750523 3.453510 2.179331 2.175508 1.095104 7.677380 7.812884 7.526828 9.827218 9.962400 9.409868 4.365332 2.534390 2.491852 0.000000 1.0210123 0.2093069 0.1968562 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 8008 LenP2D= 26689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.54D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -910.265109001656 -909.909730150920 0.355378850736 -910.573118381667 -0.663388230747 -910.689413784927 -0.116295403261 -910.692348885445 -0.002935100518 -910.697887287088 -0.005538401643 -910.698549339780 -0.000662052692 -910.698575564354 -0.000026224574 -910.698581482916 -0.000005918562 -910.698623850960 -0.000042368044 -910.698623067377 0.000000783583 -910.698624179107 -0.000001111730 -910.698624186551 -0.000000007444 -910.698624238408 -0.000000051857 -910.698624239766 -0.000000001358 -910.698624240031 -0.000000000266 -910.698624240025 0.000000000006 -910.698624240 17 9.080719008181e+02 -4.928846929169e+03 1.709454698780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250284638. IVT= 154688 IEndB= 154688 NGot= 2818572288 MDV= 2572984511 LenX= 2572984511 LenY= 2572939970 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40235359e+00 1.46691857e-01 9.95539587e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014563384 -0.006612191 -0.031050252 -0.024532121 0.059816882 -0.001877168 -0.044963635 -0.048426066 0.003539200 -0.036997691 -0.013889984 -0.009258572 -0.036694798 0.014576984 0.003512034 -0.001064526 -0.005383859 -0.009390229 -0.000994523 -0.008788351 0.004570202 -0.002770189 0.001325434 0.012518194 0.003004731 -0.002988596 0.004509193 -0.013065064 0.008005955 0.014419928 0.035434208 -0.018300219 -0.001677346 0.040999507 0.004951378 -0.002836573 0.006329272 -0.001297068 -0.000009119 0.006177804 -0.000370350 -0.000276134 0.016228927 0.014718456 0.019577410 0.007428549 0.011554089 -0.000702915 0.002280175 -0.013595077 0.000730427 0.011444904 -0.004789512 -0.000044759 0.012283018 0.000249929 -0.000292073 0.003246915 0.007813017 0.000217055 0.003453370 0.003407737 0.003081286 0.004517140 -0.004572904 -0.002561407 -0.002844609 0.007542333 0.001179018 -0.006082823 0.000100146 0.001540276 -0.004088616 -0.003719929 -0.008961552 -0.000435611 0.007605587 -0.000509272 -0.003168026 -0.006823611 0.000313250 0.005574953 0.001259087 -0.000259553 0.004735377 -0.003369298 -0.000000549 0.059816882 0.014914166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -910.722689058001 -910.722747603276 -0.000058545274 -910.722747540848 0.000000062428 -910.722747829120 -0.000000288272 -910.722748005837 -0.000000176718 -910.722748018842 -0.000000013005 -910.722748019373 -0.000000000531 -910.722748019447 -0.000000000074 -910.722748019492 -0.000000000045 -910.722748019 9 9.065671130140e+02 -4.871290766646e+03 1.681736098496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250284638. IVT= 154688 IEndB= 154688 NGot= 2818572288 MDV= 2572984511 LenX= 2572984511 LenY= 2572939970 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -18.783702 -18.781273 -18.773412 -18.769700 -14.071314 -14.065270 -10.040261 -10.039305 -10.039268 -10.036805 -9.984500 -9.951144 -9.950413 -9.945999 -9.945510 -9.944341 -9.944051 -9.936106 -9.932571 -1.002825 -0.992287 -0.982100 -0.976666 -0.901965 -0.873311 -0.821713 -0.772554 -0.734173 -0.718102 -0.688500 -0.631646 -0.622139 -0.610783 -0.588227 -0.575914 -0.548027 -0.521998 -0.490579 -0.479256 -0.468616 -0.447054 -0.442191 -0.428354 -0.422463 -0.421358 -0.418049 -0.414352 -0.399533 -0.396716 -0.388673 -0.383204 -0.367633 -0.361492 -0.359715 -0.355330 -0.345183 -0.341833 -0.337222 -0.329213 -0.268400 -0.264296 -0.262535 -0.256195 -0.255409 -0.245431 -0.237211 -0.227309 -0.132557 -0.089963 -0.086054 -0.032528 -0.029828 0.001369 0.051878 0.072538 0.079004 0.083841 0.090603 0.095601 0.100341 0.104017 0.114839 0.117586 0.122049 0.131557 0.142361 0.146095 0.148696 0.159417 0.164743 0.178269 0.179973 0.193124 0.202580 0.206215 0.208865 0.230700 0.235505 0.237339 0.250181 0.252478 0.260174 0.271139 0.277232 0.283523 0.288068 0.295307 0.304556 0.309192 0.310505 0.320760 0.326611 0.338561 0.341108 0.348687 0.351102 0.357464 0.360449 0.361307 0.376599 0.391132 0.394328 0.406193 0.419084 0.424411 0.430776 0.432302 0.445520 0.448193 0.462320 0.473394 0.476990 0.491401 0.505211 0.514488 0.522553 0.526653 0.540086 0.557836 0.586133 0.593642 0.597064 0.615696 0.640665 0.649586 0.658623 0.681952 0.707038 0.723443 0.726584 0.740569 0.755113 0.774733 0.782079 0.788573 0.801522 0.825270 0.839130 0.854885 0.874213 0.887813 0.889455 0.896607 0.908682 0.919145 0.931648 0.949152 0.973227 0.984496 0.992541 1.021302 1.040260 1.059513 1.096849 1.103217 1.136251 1.143806 1.153337 1.181802 1.185627 1.197926 1.251226 1.290908 1.348695 1.371733 1.431799 1.535604 1.645016 1.660757 1.713671 1.721517 22.236594 22.366739 22.428919 22.458185 22.533185 22.543455 22.550458 22.568157 22.595468 22.634314 22.658866 22.662017 22.760605 31.441584 31.501789 41.512414 41.525077 41.538037 41.547346 29.117004 29.116772 29.116858 29.117094 22.043668 22.043443 15.955485 15.955344 15.957124 15.958136 15.957274 15.951072 15.950997 15.954664 15.954760 15.956157 15.956211 15.955664 15.956848 2.338891 2.454670 2.658295 2.634119 2.216307 2.246362 1.541546 1.486618 1.580442 1.671219 1.763158 1.946481 1.738955 1.508618 1.678757 1.520916 1.485074 1.306394 1.403727 1.438548 1.314705 1.547448 1.576963 1.362262 1.299014 1.554942 1.758217 1.312986 1.856564 1.971285 2.259972 2.157808 1.685219 1.767930 1.359179 1.485026 1.474486 1.480332 1.586163 1.417844 1.841889 1.303582 2.132423 2.253499 1.812657 2.249926 2.443649 2.423915 1.931972 2.008334 1.759694 2.083320 1.781499 2.173205 1.504009 1.427748 1.467114 1.290068 1.876461 1.257339 1.705239 1.398959 1.859388 1.409980 1.323824 1.547587 1.640443 1.973351 1.578451 1.866167 1.420756 1.802193 1.553960 1.713557 1.602204 1.880016 1.866377 1.581651 1.535489 1.641205 1.388097 1.481815 1.569289 1.558497 1.474622 2.005507 1.379215 1.625303 1.497661 1.836347 2.320221 1.931446 2.145871 1.717002 1.677328 1.677275 2.115106 1.641155 1.869547 1.787331 1.860121 2.203366 1.903314 2.268213 2.351724 2.257561 2.094198 2.104116 2.370354 1.808150 1.978890 1.949763 2.105578 2.538178 2.858924 2.256954 2.855063 2.457194 2.047770 2.023935 2.453377 2.628255 2.715258 2.242031 2.407260 2.244294 2.371579 2.662376 2.173118 2.597770 2.647621 2.361286 2.670640 2.727163 2.623373 2.605419 2.597931 2.691443 2.726815 2.589629 2.762986 3.001508 2.802407 2.839808 2.787216 2.730084 2.822936 2.869277 2.885946 2.905107 3.077219 2.963121 2.941782 2.781555 2.712350 2.690112 2.956430 2.793996 2.703061 2.841871 2.896398 2.844149 2.745705 2.888647 3.753350 3.247034 2.874399 3.728594 5.136155 5.140678 5.204263 5.213770 57.411604 57.407611 57.404550 57.405983 57.405431 57.408926 57.403313 57.400935 57.394911 57.377107 57.398917 57.393416 57.385644 80.075473 80.074843 105.843878 105.844296 105.841394 105.842386 9.065671130140D+02 PT2035.800S 2017-04-14T04:09:59.000+02:00 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 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.180132 -0.177763 -0.174172 -0.191212 -0.196966 -0.328141 -0.143414 -0.471804 -0.504377 0.149032 0.073773 0.128665 0.128553 0.147421 0.132472 -0.352415 -0.354235 -0.214332 -0.216297 0.302984 0.249298 0.282347 0.252209 0.265888 0.353854 0.275560 0.276161 0.243342 0.243700 0.00000 -14.06527 -10.04026 -10.03930 -10.03927 -10.03680 -9.98450 -9.95114 -9.95041 -9.94600 -9.94551 -9.94434 -9.94405 -9.93611 -9.93257 -1.00282 -0.99229 -0.98210 -0.97667 -0.90196 -0.87331 -0.82171 -0.77255 -0.73417 -0.71810 -0.68850 -0.63165 -0.62214 -0.61078 -0.58823 -0.57591 -0.54803 -0.52200 -0.49058 -0.47926 -0.46862 -0.44705 -0.44219 -0.42835 -0.42246 -0.42136 -0.41805 -0.41435 -0.39953 -0.39672 -0.38867 -0.38320 -0.36763 -0.36149 -0.35972 -0.35533 -0.34518 -0.34183 -0.33722 -0.32921 -0.26840 -0.26430 -0.26254 -0.25620 -0.25541 -0.24543 -0.23721 -0.22731 -0.13256 -0.08996 -0.08605 -0.03253 -0.02983 0.00137 0.05188 0.07254 0.07900 0.08384 0.09060 0.09560 0.10034 0.10402 0.11484 0.11759 0.12205 0.13156 0.14236 0.14609 0.14870 0.15942 0.16474 0.17827 0.17997 0.19312 0.20258 0.20622 0.20887 0.23070 0.23551 0.23734 0.25018 0.25248 0.26017 0.27114 0.27723 0.28352 0.28807 0.29531 0.30456 0.30919 0.31051 0.32076 0.32661 0.33856 0.34111 0.34869 0.35110 0.35746 0.36045 0.36131 0.37660 0.39113 0.39433 0.40619 0.41908 0.42441 0.43078 0.43230 0.44552 0.44819 0.46232 0.47339 0.47699 0.49140 0.50521 0.51449 0.52255 0.52665 0.54009 0.55784 0.58613 0.59364 0.59706 0.61570 0.64066 0.64959 0.65862 0.68195 0.70704 0.72344 0.72658 0.74057 0.75511 0.77473 0.78208 0.78857 0.80152 0.82527 0.83913 0.85488 0.87421 0.88781 0.88945 0.89661 0.90868 0.91914 0.93165 0.94915 0.97323 0.98450 0.99254 1.02130 1.04026 1.05951 1.09685 1.10322 1.13625 1.14381 1.15334 1.18180 1.18563 1.19793 1.25123 1.29091 1.34870 1.37173 1.43180 1.53560 1.64502 1.66076 1.71367 1.72152 22.23659 22.36674 22.42892 22.45819 22.53319 22.54345 22.55046 22.56816 22.59547 22.63431 22.65887 22.66202 22.76061 31.44158 31.50179 41.51241 41.52508 41.53804 41.54735 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13254 0.85912 0.97853 0.85697 1.23760 1.03629 1.09599 0.38297 0.36172 0.25675 1.13255 0.85912 0.97918 0.85688 1.30774 1.05651 1.00295 0.42377 0.21950 0.36246 1.13254 0.85912 0.97828 0.86126 1.25370 1.11647 0.99786 0.36618 0.26902 0.36040 1.13255 0.85914 0.97840 0.85470 1.04701 1.02021 1.30250 0.22223 0.35909 0.43639 1.15922 0.83093 0.82132 0.74002 0.95894 0.97540 1.14695 0.12823 0.05719 0.45128 1.15924 0.83100 0.83700 0.71834 0.98449 1.11520 1.00823 0.06996 0.43144 0.19756 1.17428 0.81410 0.73043 0.60025 0.77206 0.96405 0.88844 -0.01778 0.15102 0.03529 1.17424 0.81425 0.72071 0.64731 0.85331 0.94758 0.87550 0.04658 0.22782 0.13720 1.17422 0.81421 0.72570 0.64459 0.88174 0.92588 0.88811 0.07066 0.19029 0.16927 1.17458 0.81405 0.79618 0.25381 0.83605 0.74283 0.88673 0.07663 0.15185 0.10383 1.17454 0.81387 0.79462 0.22897 0.89625 0.85936 0.72980 0.17443 0.07443 0.16325 1.17454 0.81382 0.79294 0.23770 0.91671 0.83692 0.73271 0.11418 0.10374 0.15495 1.17430 0.81376 0.75021 0.50031 0.91772 0.91358 0.79357 -0.05296 -0.21537 0.22576 1.17431 0.81377 0.75064 0.50443 0.90461 0.92883 0.79068 -0.04584 -0.23861 0.22399 1.17462 0.81411 0.79916 0.25203 0.85315 0.73592 0.86779 0.03708 0.15592 0.15356 1.17439 0.81401 0.75587 0.56100 0.91147 0.96045 0.73617 0.04485 0.18128 0.21227 1.17439 0.81402 0.75577 0.55999 0.91276 0.95949 0.73612 0.05053 0.17621 0.21206 1.17444 0.81415 0.75968 0.52567 0.94253 0.91230 0.73951 0.13366 -0.02905 0.23678 1.17444 0.81414 0.75982 0.52566 0.93076 0.92465 0.73838 0.07755 0.02775 0.23609 0.50270 0.21202 0.51163 0.24982 0.50866 0.21841 0.50558 0.24730 0.50674 0.22995 0.48121 0.16326 0.51067 0.21865 0.51053 0.21816 0.51397 0.24507 0.51397 0.24498 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 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.198480 -0.200645 -0.194837 -0.212207 -0.269480 -0.352460 -0.112140 -0.444517 -0.484677 0.163465 0.090480 0.121807 0.179121 0.193201 0.156655 -0.351760 -0.351348 -0.209668 -0.209225 0.285284 0.238543 0.272929 0.247120 0.263306 0.355526 0.270684 0.271313 0.240958 0.241052 0.00000 1.75985886e+00 1.90315865e-01 1.01322541e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4731 0.4837 2.5754 5.1841 -101.8280 -114.6991 -110.2229 -8.5908 -2.7682 1.2316 7.0887 -5.7824 -1.3062 -8.5908 -2.7682 1.2316 282.3848 -15.1501 6.2576 13.2342 14.0308 -12.3035 -26.0244 2.2545 -6.1170 -6.8116 -6261.1248 -946.6630 -550.3489 -99.7555 31.6480 -19.8225 -18.3621 12.8755 -17.6443 -993.3524 -1023.2208 -235.0465 12.5332 6.4662 25.1065 0 -910.722748 8.674E-9 8.014E-5 5.2702532,-4.2990953,-0.9711578,-6.3870551,-2.0580789,0.9156904 C01 [X(C13H10N2O4)] 1.7598589 0.1903159 1.0132254 @ 0.000033364 0.000079620 -0.000124405 -0.000075464 0.000048249 0.000030111 -0.000116340 -0.000091504 0.000038890 -0.000103124 -0.000108071 -0.000007457 0.000155428 0.000019127 0.000027395 -0.000023295 0.000023067 0.000040447 -0.000077763 0.000126053 0.000183725 -0.000003735 0.000029381 -0.000066792 0.000059121 0.000040180 0.000143837 -0.000023083 -0.000310060 0.000037664 -0.000188860 0.000021202 -0.000117798 -0.000102872 0.000062133 -0.000057263 0.000192861 -0.000158845 0.000007001 0.000211515 0.000084106 0.000006041 -0.000009119 0.000219883 -0.000094320 0.000011051 0.000055073 0.000015378 -0.000014978 -0.000064660 0.000013163 0.000003231 -0.000034298 -0.000006160 0.000015282 0.000026841 -0.000004596 -0.000000732 0.000056032 0.000013021 0.000008717 0.000011366 0.000010085 0.000010296 -0.000066674 -0.000003571 -0.000028743 -0.000004182 -0.000036816 -0.000013047 -0.000022998 0.000018037 0.000002890 -0.000022850 -0.000056609 0.000007857 0.000016538 -0.000013044 -0.000000913 -0.000019007 0.000005203 0.000033715 -0.000013113 -0.000003851 0.000036738 -0.000002590 0.000002686 248.15009999999984 AuxInfo=1/0/N:18,19,16,17,8,9,13,14,7,15,10,11,12,6,5,4,1,2,3/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s2s5;s3s5;s11;s12s13;s4s6s9;s13;s14;s16;s17s18;s7;s8;s8;s9;s9;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000005426 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:18,19,16,17,8,9,13,14,7,15,10,11,12,6,5,4,1,2,3/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s2s5;s3s5;s11;s12s13;s4s6s9;s13;s14;s16;s17s18;s7;s8;s8;s9;s9;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27048.inp" -scrdir="/scratch/" chk=000005426-Freq.chk nprocshared=12 mem=21GB #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 000005426 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000285 0.000083 0.042542 0.014554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.981888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.2648250132 210 496 210 67 67 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 29 29 29 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 0 248.15009999999984 AuxInfo=1/0/N:18,19,16,17,8,9,13,14,7,15,10,11,12,6,5,4,1,2,3/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s2s5;s3s5;s11;s12s13;s4s6s9;s13;s14;s16;s17s18;s7;s8;s8;s9;s9;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.158437 0.000000 3.344491 4.707454 0.000000 4.634984 6.930501 5.723698 0.000000 2.806170 2.376819 2.379931 5.581065 0.000000 2.320760 5.168106 4.031733 2.317233 3.700107 0.000000 2.474130 2.940465 2.984388 4.218175 1.459612 2.495289 0.000000 3.709377 4.051261 3.250243 3.712606 2.512920 2.815633 1.546815 0.000000 4.221885 5.060368 4.519847 2.461812 3.848210 2.490682 2.528584 1.541894 0.000000 1.254422 3.974713 3.177588 3.652887 2.459900 1.408719 1.546902 2.564964 2.968085 0.000000 3.645269 1.254998 3.569543 6.747223 1.429891 4.846298 2.538348 3.650949 4.909100 3.541866 0.000000 3.189797 3.566678 1.255044 6.145131 1.427681 4.262345 2.558159 3.217639 4.630659 3.103720 2.369938 0.000000 4.406722 2.495067 3.591810 7.898718 2.327351 5.910395 3.737127 4.713943 6.114982 4.554918 1.494499 2.367412 0.000000 4.188416 3.589438 2.493495 7.598890 2.325234 5.634053 3.744459 4.521190 5.983686 4.358413 2.363356 1.496479 1.417152 0.000000 3.661735 5.713343 4.677645 1.256727 4.334208 1.417167 2.962893 2.557149 1.524104 2.545795 5.495254 4.971815 6.653739 6.402430 0.000000 5.614596 3.206991 4.882220 9.262178 3.705137 7.251500 5.072262 6.051335 7.439760 5.874643 2.626174 3.707068 1.402697 2.460232 8.014132 0.000000 5.264045 4.880606 3.201440 8.737892 3.702460 6.789978 5.083488 5.744941 7.219944 5.563583 3.702634 2.626866 2.458996 1.402417 7.587037 2.880804 0.000000 6.452839 4.594513 5.268561 10.222890 4.683184 8.183794 6.124433 7.012170 8.468879 6.815143 3.858963 4.274930 2.412679 2.799140 8.992500 1.419161 2.470035 0.000000 6.305344 5.269732 4.589820 9.992807 4.681833 7.986196 6.128721 6.883885 8.374449 6.685080 4.271162 3.860616 2.797714 2.412853 8.807949 2.469439 1.419253 1.418164 0.000000 2.955290 2.417661 4.030711 4.523457 2.053001 2.972330 1.111313 2.182039 2.787134 2.150049 2.530944 3.407205 3.964749 4.338796 3.324296 5.152925 5.733175 6.369222 6.608542 0.000000 4.582528 3.879326 3.774801 4.588904 2.763915 3.873577 2.173977 1.103829 2.181911 3.509265 3.596522 3.536684 4.635790 4.608498 3.502333 5.864572 5.821052 6.856893 6.838402 2.487322 0.000000 3.870666 4.737378 2.592444 3.913604 2.762727 3.053760 2.178476 1.103886 2.188945 2.857417 4.074984 2.943243 4.853919 4.337135 2.877765 6.220807 5.389511 6.993610 6.645004 3.092063 1.784549 0.000000 4.608123 4.856120 5.321491 2.921273 4.183269 3.017616 2.833288 2.191910 1.109136 3.399862 4.985115 5.213731 6.334876 6.443997 2.137242 7.574906 7.760227 8.725672 8.805229 2.636292 2.489941 3.106308 0.000000 5.202592 5.979004 5.054671 2.617761 4.695376 3.339835 3.501844 2.202227 1.102299 3.959816 5.785757 5.318775 6.910794 6.682927 2.129225 8.232082 7.840818 9.200786 9.030756 3.817919 2.577214 2.517475 1.773116 0.000000 2.506818 5.943840 4.594621 2.498787 4.500018 1.028244 3.423105 3.823973 3.415221 2.072591 5.610137 4.924606 6.590990 6.253786 2.081899 7.901566 7.323571 8.775000 8.524263 3.864195 4.894454 3.945485 3.905335 4.158152 0.000000 6.098678 3.068800 5.768121 9.669767 4.242818 7.695689 5.469373 6.497011 7.794545 6.330336 2.931643 4.541656 2.176818 3.453277 8.421308 1.094313 3.975064 2.200302 3.468293 5.326898 6.230485 6.825903 7.776391 8.621408 8.363131 0.000000 5.521468 5.765459 3.060631 8.769868 4.239333 6.915791 5.488361 5.988454 7.422735 5.815349 4.537270 2.931063 3.452299 2.176470 7.694448 3.975076 1.094320 3.468634 2.200218 6.284819 6.159177 5.442359 8.092357 7.954690 7.379960 5.069297 0.000000 7.442489 5.361073 6.358232 11.277701 5.721237 9.225663 7.145879 8.048164 9.495788 7.844189 4.784760 5.368797 3.409900 3.894069 10.042059 2.179545 3.454018 1.095074 2.175619 7.313236 7.841094 8.062544 9.701572 10.231934 9.806477 2.535044 4.365471 0.000000 7.216894 6.359662 5.354519 10.909441 5.719392 8.916248 7.152437 7.851326 9.347634 7.645032 5.365002 4.785629 3.892679 3.409785 9.750523 3.453511 2.179331 2.175508 1.095104 7.677380 7.812884 7.526829 9.827218 9.962400 9.409868 4.365332 2.534390 2.491852 0.000000 C13H10N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:18,19,16,17,8,9,13,14,7,15,10,11,12,6,5,4,1,2,3/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s2s5;s3s5;s11;s12s13;s4s6s9;s13;s14;s16;s17s18;s7;s8;s8;s9;s9;s6;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0210124 0.2093069 0.1968562 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= 9045 NPrTT= 47400 LenC2= 8008 LenP2D= 26689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.54D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -910.283298182504 -909.769857465597 0.513440716908 -910.381313146803 -0.611455681207 -910.717479229747 -0.336166082943 -910.717278535017 0.000200694730 -910.721888671653 -0.004610136636 -910.722634223652 -0.000745551999 -910.722726409322 -0.000092185670 -910.722747337978 -0.000020928656 -910.722751667745 -0.000004329767 -910.722735142423 0.000016525322 -910.722733930062 0.000001212361 -910.722735519044 -0.000001588982 -910.722735493435 0.000000025609 -910.722735540984 -0.000000047549 -910.722735543987 -0.000000003003 -910.722735544359 -0.000000000372 -910.722735544415 -0.000000000056 -910.722735544424 -0.000000000009 -910.722735544 19 9.065672470653e+02 -4.871291188396e+03 1.681736380773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284982. IVT= 155032 IEndB= 155032 NGot= 2818572288 MDV= 2572984167 LenX= 2572984167 LenY= 2572939626 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138741. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 4.88D+02 1.59D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 2.35D+02 3.50D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 7.79D-01 1.10D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 7.95D-04 3.74D-03. 79 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 1.61D-07 3.56D-05. 14 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 1.37D-11 2.60D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 2.07D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 444 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.119 -0.558 150.959 -13.500 3.703 99.218 427.543 -15.248 382.780 -44.990 25.206 173.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1703.600S 2017-04-14T04:12:47.000+02:00 -18.78370 -18.78126 -18.77340 -18.76970 -14.07131 -14.06526 -10.04026 -10.03930 -10.03926 -10.03680 -9.98450 -9.95114 -9.95041 -9.94600 -9.94551 -9.94434 -9.94405 -9.93611 -9.93257 -1.00282 -0.99228 -0.98210 -0.97666 -0.90196 -0.87331 -0.82171 -0.77255 -0.73417 -0.71810 -0.68850 -0.63164 -0.62214 -0.61078 -0.58822 -0.57591 -0.54803 -0.52200 -0.49058 -0.47925 -0.46862 -0.44705 -0.44219 -0.42835 -0.42246 -0.42136 -0.41805 -0.41435 -0.39953 -0.39671 -0.38867 -0.38320 -0.36763 -0.36149 -0.35971 -0.35533 -0.34518 -0.34183 -0.33722 -0.32921 -0.26840 -0.26429 -0.26253 -0.25619 -0.25541 -0.24543 -0.23721 -0.22730 -0.13256 -0.08996 -0.08605 -0.03253 -0.02983 0.00137 0.05190 0.07254 0.07901 0.08385 0.09061 0.09560 0.10034 0.10402 0.11484 0.11759 0.12205 0.13155 0.14236 0.14610 0.14870 0.15942 0.16473 0.17827 0.17999 0.19313 0.20258 0.20622 0.20887 0.23072 0.23552 0.23734 0.25021 0.25250 0.26018 0.27114 0.27725 0.28353 0.28804 0.29531 0.30456 0.30920 0.31050 0.32077 0.32661 0.33855 0.34112 0.34867 0.35111 0.35744 0.36046 0.36131 0.37660 0.39114 0.39438 0.40618 0.41908 0.42441 0.43078 0.43231 0.44553 0.44821 0.46232 0.47339 0.47700 0.49140 0.50521 0.51447 0.52255 0.52666 0.54006 0.55784 0.58615 0.59365 0.59706 0.61570 0.64067 0.64958 0.65863 0.68193 0.70705 0.72346 0.72659 0.74056 0.75510 0.77472 0.78207 0.78855 0.80152 0.82526 0.83912 0.85489 0.87420 0.88782 0.88945 0.89662 0.90867 0.91915 0.93163 0.94917 0.97320 0.98448 0.99259 1.02129 1.04024 1.05956 1.09688 1.10322 1.13621 1.14381 1.15336 1.18179 1.18560 1.19792 1.25124 1.29090 1.34868 1.37173 1.43179 1.53561 1.64501 1.66076 1.71370 1.72152 22.23660 22.36674 22.42892 22.45819 22.53319 22.54346 22.55046 22.56816 22.59547 22.63431 22.65887 22.66202 22.76061 31.44159 31.50180 41.51242 41.52508 41.53804 41.54735 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 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.198523 -0.200607 -0.194842 -0.212188 -0.269419 -0.352473 -0.112058 -0.444703 -0.484637 0.163545 0.090418 0.121746 0.179036 0.193268 0.156564 -0.351660 -0.351320 -0.209700 -0.209209 0.285266 0.238572 0.272962 0.247140 0.263327 0.355531 0.270655 0.271297 0.240975 0.241036 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 O O O N N C C C C C C C C C C C C C -0.198523 -0.200607 -0.194842 -0.212188 -0.269419 0.003058 0.173208 0.066831 0.025830 0.163545 0.090418 0.121746 0.179036 0.193268 0.156564 -0.081005 -0.080024 0.031275 0.031828 0.00000 -1.75132892e+00 3.23157206e-01 -9.94035531e-01 2.41118555e+02 -5.57829103e-01 1.50959004e+02 -1.34999024e+01 3.70290936e+00 9.92178910e+01 -11.3715 -6.5288 -5.3085 -0.0011 -0.0010 -0.0008 32.2605 40.2294 51.6111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2076 40.2085 51.6019 112.5685 134.6441 139.3923 149.0429 182.9042 206.9079 211.0089 243.4996 335.4008 348.2884 369.5935 387.3087 417.1941 452.3811 454.6749 507.4980 523.1662 541.2628 570.8271 588.7753 632.2897 658.4894 674.5858 682.2065 715.0154 746.5802 753.0800 788.3296 797.1931 810.1944 837.7341 873.6206 892.9296 907.5744 975.5981 982.4841 993.8052 1007.4265 1016.8873 1042.7201 1072.5884 1090.5123 1094.1917 1169.5974 1172.9113 1173.1848 1194.8408 1213.3353 1261.9114 1285.2643 1295.0427 1308.8010 1324.1964 1330.0127 1352.4616 1364.3712 1378.6312 1417.0834 1446.1072 1454.5287 1454.8252 1482.9598 1614.2604 1619.5042 1632.0674 1644.0449 1648.2659 1681.0433 2970.0446 2989.1609 3023.6283 3083.3894 3090.3533 3141.9442 3155.3603 3166.8679 3176.5564 3481.5406 6.7156 8.4309 6.1000 5.2628 7.4005 5.4844 8.4060 6.9625 2.5602 6.0237 6.8588 10.3443 8.8374 4.9642 4.0028 3.5227 4.5731 4.8529 5.8672 7.0323 4.2637 4.1816 8.2243 3.9857 4.8128 7.0956 6.6795 2.9451 2.6382 4.8801 5.1630 1.7172 1.3730 3.2143 4.5280 2.6235 1.4039 1.4138 2.3931 3.0811 1.3518 2.1779 2.8248 2.6185 3.6083 2.1575 1.2640 1.5586 1.7122 1.8149 3.4521 1.9334 1.4937 2.6003 1.9028 1.4204 1.5293 6.3217 1.6156 1.7464 6.0819 1.0827 2.7947 2.5059 1.0836 7.6763 7.7862 11.8198 11.4722 5.8480 12.1718 1.0811 1.0680 1.0604 1.0980 1.1003 1.0866 1.0907 1.0957 1.1004 1.0760 0.0041 0.0080 0.0096 0.0393 0.0790 0.0628 0.1100 0.1372 0.0646 0.1580 0.2396 0.6856 0.6316 0.3995 0.3538 0.3612 0.5514 0.5911 0.8903 1.1340 0.7360 0.8028 1.6798 0.9388 1.2295 1.9024 1.8316 0.8871 0.8664 1.6307 1.8905 0.6430 0.5310 1.3291 2.0361 1.2324 0.6813 0.7928 1.3610 1.7929 0.8083 1.3269 1.8096 1.7749 2.5282 1.5219 1.0187 1.2633 1.3885 1.5266 2.9943 1.8139 1.4538 2.5695 1.9204 1.4675 1.5939 6.8130 1.7719 1.9557 7.1959 1.3340 3.4836 3.1249 1.4041 11.7856 12.0321 18.5497 18.2695 9.3609 20.2657 5.6187 5.6225 5.7120 6.1506 6.1910 6.3198 6.3981 6.4744 6.5422 7.6840 0.5369 0.7791 2.0716 3.9907 3.8668 1.2738 6.2985 0.8280 1.3702 0.1332 0.7146 24.3315 3.9521 13.4933 5.9006 0.9750 30.2428 0.3644 5.8493 8.1308 19.3338 1.0724 28.2043 4.8869 0.0439 1.9663 1.1781 78.2968 0.4433 3.4755 0.3189 31.8790 105.0509 5.8692 16.8165 14.5150 0.0101 2.2671 20.4213 20.9688 0.0032 14.9624 7.5390 20.6575 32.9725 2.6621 20.6346 4.7416 3.4261 230.9888 4.0905 205.7502 1.4943 74.5865 55.1061 17.7335 18.9627 396.6259 9.0242 7.7845 9.6541 12.8683 2.2616 11.0008 10.1259 2.4189 57.2893 384.8130 128.2629 468.5996 43.1086 22.0793 9.5306 16.6395 8.1781 6.5514 1.6647 4.8816 4.8728 20.2201 41.8008 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.11 -0.01 0.08 -0.07 0.05 -0.02 0.07 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