Gaussian 09 GINC-KIMIK2030 CBGUSER 000220046 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:12,11,10,8,9,13,7,5,4,6,14,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s6s7;s4;s5;s7;s1;s2s3s13;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7892.inp" -scrdir="/scratch/" chk=000220046.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220046 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 6 13 14 28 14 5 6 10 8 11 9 8 9 12 15 16 17 18 19 20 21 22 23 24 25 14 26 27 1.3962 1.433 1.3797 0.9943 1.2018 1.4062 1.4136 1.4925 1.4063 1.4949 1.3928 1.3981 1.4058 1.4944 1.0868 1.0873 1.0982 1.1015 1.0988 1.0998 1.1001 1.0974 1.1001 1.0991 1.0976 1.5216 1.1125 1.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 5 5 6 4 4 8 1 1 4 8 8 9 5 5 7 6 6 7 4 4 4 17 17 18 5 5 5 20 20 21 7 7 7 23 23 24 1 1 1 14 14 26 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 13 28 6 10 10 8 11 11 4 9 9 9 12 12 7 15 15 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 27 26 27 27 3 13 13 118.5059 113.108 117.322 122.1061 120.5713 120.3109 120.2478 119.4412 112.5278 124.3369 123.1345 119.8877 120.7221 119.3887 120.9364 119.3143 119.749 118.407 121.8435 119.7447 111.4088 111.9807 111.2664 107.1677 107.9189 106.8533 111.2029 111.0817 112.7965 107.1118 107.1976 107.1633 110.7916 111.6041 112.7931 107.1296 107.1286 107.0989 110.372 101.9101 111.5945 110.0208 112.1295 110.3574 120.339 108.4975 131.1282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 28 28 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 1 1 4 4 9 9 12 12 8 8 12 12 8 8 8 9 9 9 1 1 26 26 27 27 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 6 6 13 13 13 14 14 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 4 9 14 26 27 3 13 8 11 8 11 1 9 1 9 17 18 19 17 18 19 7 15 7 15 20 21 22 20 21 22 7 16 7 16 5 15 5 15 6 16 6 16 23 24 25 23 24 25 2 3 2 3 2 3 174.4513 -5.8776 79.7312 -163.4249 -45.6597 -1.9515 179.9791 0.0847 -179.936 179.8273 -0.1934 179.9468 0.2712 0.2 -179.4756 60.5933 -179.3966 -59.8855 -119.6723 0.3378 119.8489 -0.2974 179.9135 179.7232 -0.066 -58.94 60.2554 -179.4077 121.0395 -119.7652 0.5718 179.9573 -0.8403 -0.4056 178.7968 0.1611 179.9493 -179.3801 0.4081 0.1816 -179.038 179.7289 0.5093 109.9402 -130.7704 -10.1441 -69.6032 49.6862 170.3124 -119.7361 62.4762 128.572 -49.2158 5.3509 -172.4369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5901 LenP2D= 19941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.23D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00461 0.00833 0.00852 0.00860 0.01491 0.01531 0.01600 0.01904 0.01987 0.02018 0.02040 0.02064 0.02080 0.02138 0.03066 0.04168 0.06328 0.07160 0.07177 0.07181 0.07208 0.07233 0.07237 0.07380 0.11923 0.13930 0.15206 0.15964 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16034 0.16068 0.16433 0.22451 0.23489 0.23551 0.24362 0.24816 0.24996 0.25005 0.25116 0.25945 0.27789 0.31091 0.32560 0.32824 0.32930 0.33105 0.33430 0.33643 0.33679 0.33688 0.33734 0.33800 0.33859 0.33918 0.33966 0.34447 0.34681 0.35411 0.36386 0.41177 0.41947 0.42524 0.44822 0.45041 0.46505 0.48175 0.48676 0.49345 0.56197 0.92243 RFO step: Lambda=-7.17401019D-08. 1 2 3 0.00190242 0.00000259 0.00000000 0.00000113 0.00000004 0.00000004 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 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 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 2.68694 2.72859 2.65709 1.88124 2.34794 2.68805 2.68728 2.86737 2.68072 2.86960 2.66747 2.66924 2.67727 2.87187 2.07248 2.07048 2.09221 2.07746 2.09205 2.09218 2.09199 2.08449 2.09203 2.09008 2.08525 2.89542 2.08667 2.09202 2.06986 1.91257 2.05474 2.11729 2.11115 2.09600 2.09532 2.09186 2.00513 2.14783 2.13012 2.06802 2.11629 2.09879 2.12374 2.07801 2.08142 2.09373 2.11853 2.07082 1.94138 1.93801 1.93839 1.89146 1.86452 1.88743 1.94871 1.94587 1.94012 1.86017 1.88276 1.88254 1.94128 1.94737 1.94283 1.87024 1.87705 1.88159 1.97737 1.84177 1.97042 1.87951 1.90823 1.88082 2.15086 1.89481 2.23705 3.11784 -0.00816 1.34733 -2.88376 -0.83379 0.02894 -3.08212 0.00169 -3.13906 3.13978 -0.00098 -3.12528 0.00090 0.01981 -3.13720 1.02694 3.13497 -1.04732 -2.11827 -0.01024 2.09065 -0.00572 3.14145 3.13504 -0.00098 -1.03541 1.04320 -3.13880 2.10702 -2.09756 0.00363 3.12530 -0.03140 0.00039 3.12688 0.00693 -3.14025 -3.12063 0.01538 -0.00423 -3.13112 3.12347 -0.00342 1.93529 -2.26052 -0.15766 -1.19202 0.89536 2.99822 -3.01705 0.15703 1.23619 -1.87292 -0.80277 2.37131 -0.00004 -0.00002 0.00005 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00010 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00006 0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00002 -0.00021 0.00023 0.00003 0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00006 0.00000 -0.00003 -0.00004 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00006 0.00009 -0.00012 -0.00003 -0.00003 0.00005 0.00007 -0.00005 -0.00001 -0.00172 -0.00179 -0.00025 -0.00021 -0.00015 0.00022 -0.00002 0.00001 0.00001 0.00004 0.00003 -0.00021 -0.00014 -0.00023 -0.00016 -0.00026 -0.00026 -0.00027 -0.00023 -0.00023 -0.00024 0.00011 0.00006 0.00012 0.00006 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00021 0.00026 0.00014 0.00019 -0.00011 -0.00006 -0.00008 -0.00002 -0.00001 -0.00006 -0.00005 -0.00009 0.00034 0.00032 0.00032 0.00037 0.00035 0.00035 -0.00089 -0.00115 -0.00101 -0.00127 -0.00103 -0.00129 -0.00005 0.00000 0.00008 -0.00004 -0.00005 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00014 -0.00007 -0.00001 -0.00007 -0.00012 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00003 0.00006 -0.00003 0.00000 -0.00004 0.00003 0.00003 -0.00006 0.00003 -0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00002 0.00004 0.00001 0.00012 -0.00009 -0.00006 0.00002 -0.00016 0.00019 0.00009 -0.00018 0.00009 -0.00050 -0.00100 0.00037 0.00040 0.00055 0.00003 -0.00004 0.00001 -0.00009 0.00005 -0.00005 -0.00030 0.00020 -0.00034 0.00016 -0.00084 -0.00082 -0.00081 -0.00080 -0.00078 -0.00077 -0.00018 0.00000 -0.00009 0.00010 -0.00005 -0.00006 -0.00004 -0.00015 -0.00016 -0.00014 0.00030 0.00007 -0.00024 -0.00047 0.00014 -0.00004 0.00015 -0.00004 0.00007 0.00029 0.00006 0.00028 0.00072 0.00071 0.00068 0.00073 0.00072 0.00069 0.00075 0.00067 0.00077 0.00070 0.00062 0.00055 -0.00007 0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00003 0.00002 0.00003 0.00004 0.00003 0.00002 0.00002 0.00001 0.00003 0.00003 0.00018 -0.00007 0.00001 -0.00029 0.00011 0.00003 0.00005 -0.00008 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00006 -0.00004 0.00009 -0.00005 0.00001 -0.00004 0.00004 0.00006 -0.00007 0.00000 -0.00001 -0.00003 0.00008 0.00003 -0.00006 -0.00002 0.00000 0.00003 -0.00004 -0.00004 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00005 0.00000 0.00017 0.00000 -0.00018 -0.00002 -0.00020 0.00024 0.00016 -0.00024 0.00008 -0.00222 -0.00279 0.00012 0.00020 0.00040 0.00025 -0.00006 0.00002 -0.00008 0.00008 -0.00002 -0.00050 0.00006 -0.00057 0.00000 -0.00110 -0.00108 -0.00107 -0.00103 -0.00102 -0.00101 -0.00007 0.00006 0.00003 0.00016 -0.00004 -0.00006 -0.00002 -0.00014 -0.00016 -0.00012 0.00051 0.00033 -0.00010 -0.00028 0.00003 -0.00010 0.00007 -0.00006 0.00005 0.00023 0.00001 0.00019 0.00106 0.00103 0.00100 0.00110 0.00107 0.00104 -0.00014 -0.00047 -0.00024 -0.00057 -0.00041 -0.00074 2.68687 2.72860 2.65709 1.88119 2.34790 2.68802 2.68728 2.86736 2.68075 2.86960 2.66748 2.66922 2.67729 2.87184 2.07251 2.07050 2.09223 2.07749 2.09209 2.09221 2.09201 2.08452 2.09204 2.09012 2.08528 2.89560 2.08661 2.09203 2.06957 1.91268 2.05477 2.11733 2.11108 2.09600 2.09533 2.09186 2.00520 2.14783 2.13006 2.06798 2.11638 2.09874 2.12374 2.07797 2.08146 2.09380 2.11847 2.07082 1.94137 1.93798 1.93847 1.89150 1.86446 1.88740 1.94871 1.94591 1.94008 1.86014 1.88276 1.88258 1.94129 1.94734 1.94281 1.87024 1.87710 1.88159 1.97754 1.84177 1.97024 1.87949 1.90804 1.88106 2.15102 1.89457 2.23713 3.11562 -0.01096 1.34745 -2.88356 -0.83339 0.02919 -3.08217 0.00172 -3.13914 3.13986 -0.00100 -3.12578 0.00096 0.01925 -3.13719 1.02585 3.13389 -1.04839 -2.11931 -0.01126 2.08964 -0.00579 3.14151 3.13507 -0.00082 -1.03544 1.04314 -3.13882 2.10688 -2.09772 0.00351 3.12581 -0.03107 0.00029 3.12659 0.00696 -3.14035 -3.12055 0.01532 -0.00418 -3.13089 3.12348 -0.00323 1.93634 -2.25949 -0.15666 -1.19092 0.89643 2.99926 -3.01719 0.15656 1.23595 -1.87349 -0.80318 2.37057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000016 0.008498 0.001902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.488670e-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 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 6 13 14 28 14 5 6 10 8 11 9 8 9 12 15 16 17 18 19 20 21 22 23 24 25 14 26 27 1.4219 1.4439 1.4061 0.9955 1.2425 1.4225 1.422 1.5173 1.4186 1.5185 1.4116 1.4125 1.4168 1.5197 1.0967 1.0956 1.1072 1.0993 1.1071 1.1071 1.107 1.1031 1.1071 1.106 1.1035 1.5322 1.1042 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 5 5 6 4 4 8 1 1 4 8 8 9 5 5 7 6 6 7 4 4 4 17 17 18 5 5 5 20 20 21 7 7 7 23 23 24 1 1 1 14 14 26 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 13 28 6 10 10 8 11 11 4 9 9 9 12 12 7 15 15 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 27 26 27 27 3 13 13 118.5942 109.5819 117.728 121.3115 120.9601 120.0921 120.0533 119.8546 114.8857 123.0614 122.0466 118.4889 121.2544 120.2518 121.6811 119.0613 119.2568 119.9622 121.3831 118.6493 111.2327 111.0395 111.0618 108.3729 106.8291 108.1415 111.6528 111.4904 111.1605 106.5801 107.874 107.8618 111.2273 111.5762 111.3158 107.1571 107.5468 107.8074 113.2947 105.5256 112.8967 107.6878 109.3337 107.7631 123.2352 108.5644 128.1734 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 13 6 6 6 28 28 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 1 1 4 4 9 9 12 12 8 8 12 12 8 8 8 9 9 9 1 1 26 26 27 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 6 6 13 13 13 14 14 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 4 9 14 26 27 3 13 8 11 8 11 1 9 1 9 17 18 19 17 18 19 7 15 7 15 20 21 22 20 21 22 7 16 7 16 5 15 5 15 6 16 6 16 23 24 25 23 24 25 2 3 2 3 2 178.639 -0.4678 77.1962 -165.2272 -47.7724 1.6583 -176.5923 0.0971 -179.855 179.8959 -0.0562 -179.0653 0.0515 1.1351 -179.748 58.8396 179.6207 -60.0068 -121.3681 -0.587 119.7855 -0.3276 179.9917 179.6245 -0.0562 -59.3244 59.7708 -179.8399 120.7235 -120.1814 0.208 179.0666 -1.7992 0.0226 179.1568 0.3969 -179.923 -178.7987 0.8814 -0.2423 -179.4 178.9616 -0.1961 110.8837 -129.5184 -9.0332 -68.2979 51.3001 171.7853 -172.8641 8.9973 70.8282 -107.3104 -45.9955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:12,11,10,8,9,13,7,5,4,6,14,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s6s7;s4;s5;s7;s1;s2s3s13;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.361953 0.000000 3.066222 2.241193 0.000000 2.336713 5.032678 4.890826 0.000000 3.629837 5.828491 5.951585 1.406238 0.000000 1.396232 3.665212 3.838947 1.413629 2.408466 0.000000 3.718498 4.380423 5.341925 2.834788 2.440045 2.404002 0.000000 4.156842 5.554937 6.135920 2.439519 1.406281 2.765139 1.398099 0.000000 2.466392 3.214613 4.111925 2.467912 2.821611 1.392782 1.405841 2.426911 0.000000 2.707686 5.888232 5.251802 1.492513 2.536948 2.524309 4.326957 3.821723 3.823295 0.000000 4.852171 7.280987 7.200414 2.515995 1.494919 3.791364 3.799197 2.505808 4.316298 2.952672 0.000000 4.969637 4.730715 6.113282 4.329190 3.811153 3.773155 1.494427 2.514516 2.504333 5.821281 5.018609 0.000000 1.432973 2.356044 2.483040 3.665693 4.833671 2.431584 4.273157 5.068538 2.870460 4.132289 6.164004 5.220958 0.000000 2.426293 1.379663 1.201830 4.389112 5.425835 3.134966 4.565508 5.491670 3.244641 4.955446 6.785803 5.301180 1.521638 0.000000 5.243146 6.473674 7.131033 3.418386 2.157655 3.851981 2.154967 1.086844 3.411004 4.692111 2.696562 2.722320 6.136372 6.507390 0.000000 2.763572 2.336173 3.740376 3.455962 3.908807 2.172574 2.162270 3.410121 1.087312 4.696556 5.403398 2.702501 2.589388 2.735678 4.305994 0.000000 3.463028 6.727105 6.224979 2.151759 2.870861 3.253158 4.847197 4.193912 4.475037 1.098150 2.937793 6.319063 4.827969 5.837843 4.951014 5.374585 0.000000 2.215842 5.503289 4.646588 2.161362 3.453908 2.631073 4.832354 4.600854 4.023408 1.101472 4.042872 6.297905 3.534092 4.413092 5.562558 4.704134 1.770095 0.000000 3.467005 6.436843 5.543957 2.150491 2.864421 3.253130 4.840484 4.187304 4.470108 1.098800 2.929371 6.308450 4.876245 5.457525 4.943475 5.364533 1.776456 1.767028 0.000000 5.056481 7.786663 7.685839 2.829725 2.152590 4.153733 4.454018 3.243890 4.832447 2.907421 1.099813 5.707419 6.392092 7.217503 3.470930 5.903548 2.483910 3.972050 3.041194 0.000000 5.063352 7.537080 7.149253 2.836718 2.151332 4.156864 4.444727 3.235396 4.827406 2.921068 1.100141 5.691226 6.430502 6.915587 3.458757 5.892834 3.066233 3.981352 2.488631 1.769724 0.000000 5.761476 7.905920 8.001851 3.444671 2.170302 4.578707 4.016735 2.620031 4.835438 4.042257 1.097359 4.986875 7.001104 7.555439 2.344689 5.899956 3.993157 5.125521 3.988509 1.768464 1.768338 0.000000 5.257671 4.465609 5.834122 4.826144 4.402294 4.167549 2.147285 3.178256 2.882686 6.288025 5.613881 1.100144 5.390492 5.153286 3.383428 2.867191 6.926108 6.698051 6.662655 6.416493 6.127390 5.595575 0.000000 5.134955 4.592087 6.276559 4.845532 4.504428 4.093962 2.156569 3.304905 2.761860 6.309078 5.769955 1.099077 5.149385 5.326567 3.581732 2.643347 6.743755 6.673487 6.934535 6.323396 6.521002 5.792808 1.769338 0.000000 5.856688 5.826216 7.147769 4.862460 4.050128 4.569589 2.169992 2.647921 3.431835 6.336077 5.008885 1.097575 6.232197 6.366946 2.399576 3.768238 6.727213 6.950548 6.761327 5.705658 5.740570 4.740061 1.768119 1.766921 0.000000 1.987200 3.160120 2.815691 4.296807 5.584843 3.267149 5.306601 5.993598 3.919771 4.414605 6.801760 6.303288 1.112461 2.170720 7.073635 3.685865 5.014842 3.592673 5.160931 6.901135 7.010725 7.717652 6.501722 6.196573 7.296819 0.000000 2.109353 2.395822 3.341363 3.971623 4.962094 2.661804 4.033099 4.979437 2.700244 4.658571 6.355010 4.795678 1.107881 2.193824 5.995759 2.219079 5.211208 4.208026 5.519079 6.545833 6.793204 7.096969 5.075721 4.514820 5.801791 1.822762 0.000000 4.180770 0.994308 2.380353 5.727603 6.442969 4.421587 4.913103 6.094685 3.897034 6.591246 7.871093 5.096948 3.260756 1.992209 6.947472 3.040231 7.495139 6.228073 7.026051 8.466755 8.054300 8.447519 4.622381 5.023242 6.166943 3.990940 3.389030 0.000000 1.0083998 0.4729606 0.3482494 -9.95204 -9.90290 -9.90054 -9.89676 -9.88806 -9.88275 -9.88200 -9.88182 -9.87474 -1.05022 -0.98645 -0.96219 -0.78319 -0.72212 -0.71058 -0.67140 -0.64978 -0.61949 -0.59561 -0.57567 -0.52391 -0.50941 -0.47600 -0.46457 -0.45091 -0.42885 -0.42100 -0.41255 -0.38711 -0.38094 -0.37098 -0.36755 -0.35909 -0.35023 -0.34826 -0.34739 -0.33584 -0.32311 -0.32260 -0.30713 -0.29442 -0.28653 -0.27586 -0.27019 -0.24594 -0.20245 -0.18522 -0.06620 -0.02346 -0.01140 0.02826 0.07613 0.09518 0.09883 0.10614 0.11102 0.11487 0.12773 0.13996 0.14121 0.14760 0.15528 0.15749 0.16247 0.16674 0.17271 0.18182 0.18523 0.19044 0.20050 0.22021 0.22175 0.23392 0.24856 0.25062 0.25776 0.26481 0.28632 0.29372 0.29475 0.29750 0.30422 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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 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 -18.81857 -18.79519 -18.78124 -10.04874 -9.97615 -9.95204 -9.90290 -9.90054 -9.89676 -9.88806 -9.88275 -9.88200 -9.88182 -9.87474 -1.05022 -0.98645 -0.96219 -0.78319 -0.72212 -0.71058 -0.67140 -0.64978 -0.61949 -0.59561 -0.57567 -0.52391 -0.50941 -0.47600 -0.46457 -0.45091 -0.42885 -0.42100 -0.41255 -0.38711 -0.38094 -0.37098 -0.36755 -0.35909 -0.35023 -0.34826 -0.34739 -0.33584 -0.32311 -0.32260 -0.30713 -0.29442 -0.28653 -0.27586 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2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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33.4122 -36.3300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:12,11,10,8,9,13,7,5,4,6,14,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s6s7;s4;s5;s7;s1;s2s3s13;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.681078 0.000000 2.897795 2.331476 0.000000 2.397008 5.725669 4.418241 0.000000 3.700140 6.693115 5.363915 1.422457 0.000000 1.421869 4.374496 3.377561 1.422046 2.434731 0.000000 3.772453 5.448449 4.681009 2.873766 2.472285 2.448927 0.000000 4.215552 6.564052 5.461381 2.461547 1.418574 2.795537 1.412499 0.000000 2.490800 4.191387 3.545803 2.478897 2.833563 1.411565 1.416750 2.431335 0.000000 2.801108 6.394362 4.976986 1.517347 2.563023 2.558245 4.391042 3.861201 3.866548 0.000000 4.944744 8.130826 6.645424 2.548104 1.518529 3.835705 3.853620 2.542235 4.351920 2.971550 0.000000 5.037566 5.884719 5.450799 4.393374 3.867837 3.842667 1.519730 2.555822 2.546804 5.910588 5.095649 0.000000 1.443908 2.386717 2.498900 3.727304 4.896866 2.464096 4.300567 5.109377 2.884254 4.242697 6.254748 5.251531 0.000000 2.486415 1.406072 1.242476 4.460583 5.494151 3.196110 4.607717 5.540442 3.293748 5.069436 6.875464 5.340375 1.532189 0.000000 5.311928 7.536270 6.429496 3.448612 2.174058 3.892227 2.170735 1.096708 3.425722 4.735058 2.730837 2.758366 6.184704 6.559368 0.000000 2.769897 3.371258 3.255807 3.474454 3.929109 2.191745 2.167044 3.419847 1.095648 4.749137 5.447367 2.730390 2.574771 2.774018 4.324341 0.000000 3.572756 7.247225 6.006566 2.178284 2.882114 3.299089 4.907433 4.221360 4.523203 1.107150 2.925466 6.405441 4.977096 5.981343 4.976291 5.435728 0.000000 2.298473 5.830705 4.545555 2.169936 3.471703 2.650673 4.887683 4.631425 4.060891 1.099344 4.058851 6.379643 3.650437 4.540459 5.598390 4.752938 1.789308 0.000000 3.568092 6.945223 5.226914 2.176073 2.887039 3.288056 4.900392 4.222615 4.511974 1.107067 2.939835 6.391037 4.978568 5.561255 4.980410 5.417390 1.777947 1.786629 0.000000 5.157471 8.574927 7.227941 2.872028 2.184571 4.206596 4.516867 3.286324 4.877322 2.931839 1.107135 5.793691 6.508714 7.331416 3.509659 5.956475 2.473879 3.991080 3.059610 0.000000 5.164201 8.333777 6.606109 2.872427 2.182464 4.204438 4.509141 3.281343 4.871915 2.935089 1.107032 5.777151 6.521193 7.004977 3.503841 5.946640 3.045845 3.997383 2.491350 1.775036 0.000000 5.840262 8.820763 7.370464 3.466885 2.175315 4.609985 4.042192 2.630625 4.849105 4.064161 1.103065 5.032541 7.071079 7.620699 2.351899 5.920743 3.989002 5.143187 4.003895 1.786661 1.786440 0.000000 5.320592 5.624994 5.122897 4.894690 4.469452 4.235856 2.180243 3.232954 2.927163 6.382396 5.704201 1.107055 5.394132 5.162713 3.438941 2.893741 7.017706 6.785015 6.752670 6.514001 6.228439 5.657104 0.000000 5.207297 5.726151 5.736265 4.915287 4.561173 4.174316 2.183827 3.341925 2.819987 6.406793 5.844652 1.106024 5.200203 5.395739 3.609970 2.692374 6.839767 6.766033 7.026724 6.406788 6.606867 5.833954 1.780802 0.000000 5.919417 6.985673 6.449411 4.906376 4.081346 4.624964 2.178626 2.665557 3.462074 6.401143 5.057484 1.103469 6.266779 6.403745 2.409471 3.795901 6.786898 7.010026 6.814782 5.766120 5.794763 4.758215 1.783200 1.785333 0.000000 2.039046 2.706136 3.101395 4.423772 5.707871 3.334004 5.349093 6.072518 3.940548 4.616376 6.966236 6.328686 1.104221 2.143593 7.159785 3.651310 5.266249 3.810756 5.360625 7.099273 7.181939 7.857679 6.493011 6.225414 7.333853 0.000000 2.134075 2.537445 3.258944 4.066792 5.056348 2.723239 4.065810 5.040946 2.719838 4.805000 6.482420 4.817926 1.107052 2.167094 6.063650 2.177817 5.405736 4.350577 5.650388 6.707190 6.916147 7.200063 5.055227 4.554651 5.840884 1.786266 0.000000 4.441413 0.995508 2.422981 6.357435 7.261390 5.050518 5.950788 7.076178 4.795406 7.036134 8.681412 6.269257 3.266655 1.976446 8.001693 3.974903 7.956543 6.498404 7.473946 9.211287 8.810519 9.335041 5.840452 6.178159 7.356047 3.583466 3.492716 0.000000 1.0173414 0.4373923 0.3350129 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= 164 164 165 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5874 LenP2D= 19719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.52D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.069368695306 -652.085316769290 -0.015948073984 -652.290090920363 -0.204774151072 -651.548303482434 0.741787437929 -652.324036311567 -0.775732829133 -652.401145064336 -0.077108752769 -652.402239924755 -0.001094860419 -652.402322191525 -0.000082266770 -652.402331795628 -0.000009604103 -652.402474229121 -0.000142433493 -652.402473877386 0.000000351735 -652.402474573837 -0.000000696451 -652.402474636307 -0.000000062470 -652.402474675243 -0.000000038936 -652.402474676343 -0.000000001100 -652.402474676416 -0.000000000073 -652.402474676416 0.000000000000 -652.402474676 17 6.500163703370e+02 -3.304775058848e+03 1.111802000230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76187784e-01 7.56248810e-01 -2.57402102e-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 8 8 8 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 0.002566339 -0.009343963 -0.003489718 -0.009012747 0.029501825 -0.004463846 0.031424494 -0.047194598 0.043868883 -0.001274408 0.006828551 0.001620586 -0.004248557 -0.000069277 0.000937848 -0.001772848 -0.011658845 0.000417395 -0.003007821 0.004425061 -0.000296933 0.000356071 -0.000081965 -0.000138539 0.000094817 0.003746769 -0.000453643 0.009373938 -0.009099068 -0.002830564 -0.005749981 -0.007942926 0.000088934 -0.002854321 0.010966814 0.002728112 0.010793480 -0.009148101 -0.011585640 -0.017824756 0.035541275 -0.036724724 -0.005849720 0.001432736 0.001279306 0.002245041 0.003422078 0.000019945 -0.004095291 -0.003620316 -0.003322129 -0.001466169 0.001645837 0.000378930 -0.002749643 -0.004352240 0.003077485 -0.000256860 -0.003879833 -0.003533154 0.000868341 -0.004584564 0.002047127 -0.002716522 0.003186218 0.000992546 0.001634933 0.002766201 0.004031736 0.001962321 0.003344567 -0.002638698 -0.004075462 -0.001256131 0.000264198 0.000687476 0.008732850 0.003558517 0.003425331 0.000237620 0.003556090 0.001522523 -0.003546579 0.000609951 0.047194598 0.011206061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.414367107633 -652.414475587321 -0.000108479688 -652.414473038742 0.000002548578 -652.414476601813 -0.000003563071 -652.414572298353 -0.000095696540 -652.414571975942 0.000000322412 -652.414572638425 -0.000000662483 -652.414572719710 -0.000000081286 -652.414572778887 -0.000000059177 -652.414572780246 -0.000000001358 -652.414572780355 -0.000000000109 -652.414572780364 -0.000000000009 -652.414572780375 -0.000000000011 -652.414572780 13 6.492618379705e+02 -3.275432719655e+03 1.097630535367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -18.823821 -18.795912 -18.782093 -10.050535 -9.980288 -9.957299 -9.908983 -9.906227 -9.902831 -9.896128 -9.888264 -9.887367 -9.886252 -9.878844 -1.030450 -0.974162 -0.951164 -0.776723 -0.716581 -0.706167 -0.670271 -0.645328 -0.616597 -0.591022 -0.571672 -0.518760 -0.508852 -0.469705 -0.463254 -0.449461 -0.423759 -0.419623 -0.415837 -0.381387 -0.372619 -0.366974 -0.364977 -0.357399 -0.351051 -0.346349 -0.345100 -0.334872 -0.325147 -0.317090 -0.307393 -0.291685 -0.290173 -0.277093 -0.266934 -0.246261 -0.202011 -0.186257 -0.064034 -0.026361 -0.014956 0.018658 0.056150 0.080316 0.093574 0.103096 0.106764 0.111201 0.125766 0.135084 0.141092 0.145154 0.152133 0.154552 0.157625 0.161682 0.167376 0.181758 0.181994 0.187169 0.202585 0.209799 0.217767 0.235042 0.235913 0.246120 0.257110 0.263863 0.284785 0.286285 0.291227 0.294730 0.299178 0.311312 0.328060 0.329936 0.339767 0.354455 0.363144 0.368970 0.387647 0.393697 0.398064 0.415747 0.425375 0.431320 0.439946 0.444136 0.448043 0.450875 0.465449 0.471680 0.486822 0.511376 0.514647 0.559669 0.578652 0.597003 0.608966 0.626200 0.640740 0.659704 0.678632 0.723719 0.748096 0.758767 0.761472 0.769285 0.802026 0.846435 0.864020 0.873617 0.890799 0.894657 0.901968 0.930181 0.962332 0.987565 1.016683 1.017509 1.029243 1.056313 1.075495 1.089131 1.090777 1.101879 1.145902 1.157076 1.164561 1.188606 1.215412 1.262147 1.270913 1.307671 1.338016 1.383554 1.425448 1.578704 1.671591 1.810149 22.307909 22.359914 22.541148 22.561708 22.606442 22.626959 22.652438 22.661938 22.707097 22.733349 22.828541 41.436830 41.513480 41.563783 29.116335 29.116082 29.116884 15.957494 15.957126 15.955807 15.956080 15.955543 15.954467 15.953340 15.955986 15.953949 15.955899 15.955871 2.507514 2.538539 2.866644 1.517379 1.562804 1.584197 1.678089 1.403634 1.465510 1.706558 1.696078 1.723969 1.425310 1.587877 1.470859 1.309201 1.824860 1.361201 1.842169 0.957042 1.625578 1.362565 0.941442 2.168335 1.118706 1.336784 1.095568 1.195735 1.263256 1.463720 1.552534 1.486977 2.403785 1.974990 1.586071 2.339657 1.241518 1.583400 2.281241 1.435535 1.594781 1.777346 1.918666 1.316455 1.125332 1.662034 1.279547 1.418955 1.080058 1.379442 2.135344 1.641486 1.078708 1.118968 1.171682 1.233149 1.255682 1.107117 1.115060 1.115284 1.426879 1.461734 1.047073 1.322279 1.661626 1.142645 1.257097 1.376003 1.775299 1.387956 1.650008 1.711845 1.674827 1.533525 1.532321 1.910255 1.579620 2.098608 1.854374 1.539111 1.927796 2.381456 2.043193 2.004766 1.629602 1.835075 1.438086 2.361526 2.518133 2.138026 1.970885 1.713114 2.991167 1.905840 1.909769 1.740750 2.457157 2.775195 2.705151 2.934677 2.742465 2.478559 2.129801 2.451348 2.705186 2.287041 2.398830 2.319463 2.454707 2.965719 2.829576 2.999027 3.043477 2.781977 3.062629 2.808813 2.757384 2.880400 2.568419 2.977531 2.926290 2.698241 2.571922 2.716891 2.777755 2.748140 2.705729 2.916837 2.595954 2.979895 2.699455 2.884365 2.729649 2.651529 2.927755 2.692895 2.970628 4.831873 5.180459 5.409321 57.410677 57.405175 57.390184 57.408999 57.408492 57.396735 57.392049 57.395769 57.395199 57.395708 57.387050 105.854180 105.842759 105.841410 6.492618379705D+02 PT2300.800S 2017-11-27T12:31:02.000+01:00 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 O O O 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 -0.265674 -0.426628 -0.172197 0.107770 0.441034 0.269135 0.527938 -0.722434 -0.579580 -0.820240 -0.830499 -0.834793 -0.394894 0.203383 0.244716 0.290017 0.221643 0.275189 0.224413 0.225773 0.227499 0.232524 0.229372 0.226146 0.226570 0.248704 0.245018 0.380095 0.00000 -9.95730 -9.90898 -9.90623 -9.90283 -9.89613 -9.88826 -9.88737 -9.88625 -9.87884 -1.03045 -0.97416 -0.95116 -0.77672 -0.71658 -0.70617 -0.67027 -0.64533 -0.61660 -0.59102 -0.57167 -0.51876 -0.50885 -0.46971 -0.46325 -0.44946 -0.42376 -0.41962 -0.41584 -0.38139 -0.37262 -0.36697 -0.36498 -0.35740 -0.35105 -0.34635 -0.34510 -0.33487 -0.32515 -0.31709 -0.30739 -0.29168 -0.29017 -0.27709 -0.26693 -0.24626 -0.20201 -0.18626 -0.06403 -0.02636 -0.01496 0.01866 0.05615 0.08032 0.09357 0.10310 0.10676 0.11120 0.12577 0.13508 0.14109 0.14515 0.15213 0.15455 0.15762 0.16168 0.16738 0.18176 0.18199 0.18717 0.20259 0.20980 0.21777 0.23504 0.23591 0.24612 0.25711 0.26386 0.28478 0.28629 0.29123 0.29473 0.29918 0.31131 0.32806 0.32994 0.33977 0.35445 0.36314 0.36897 0.38765 0.39370 0.39806 0.41575 0.42538 0.43132 0.43995 0.44414 0.44804 0.45088 0.46545 0.47168 0.48682 0.51138 0.51465 0.55967 0.57865 0.59700 0.60897 0.62620 0.64074 0.65970 0.67863 0.72372 0.74810 0.75877 0.76147 0.76929 0.80203 0.84643 0.86402 0.87362 0.89080 0.89466 0.90197 0.93018 0.96233 0.98756 1.01668 1.01751 1.02924 1.05631 1.07549 1.08913 1.09078 1.10188 1.14590 1.15708 1.16456 1.18861 1.21541 1.26215 1.27091 1.30767 1.33802 1.38355 1.42545 1.57870 1.67159 1.81015 22.30791 22.35991 22.54115 22.56171 22.60644 22.62696 22.65244 22.66194 22.70710 22.73335 22.82854 41.43683 41.51348 41.56378 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 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 -18.82382 -18.79591 -18.78209 -10.05054 -9.98029 -9.95730 -9.90898 -9.90623 -9.90283 -9.89613 -9.88826 -9.88737 -9.88625 -9.87884 -1.03045 -0.97416 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85937 0.94290 0.90428 0.98850 1.14171 1.30557 0.19241 0.34020 0.46502 1.13237 0.85938 0.95418 0.88686 1.17299 1.11703 1.15307 0.41446 0.35404 0.37457 1.13257 0.85911 0.98209 0.85090 1.10114 1.16437 1.10251 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0.26711 0.50795 0.26475 0.51238 0.25868 0.50763 0.25983 0.50915 0.26727 0.51148 0.26361 0.50728 0.21829 0.50679 0.24777 0.47155 0.14554 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 O O O 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 -0.272269 -0.418951 -0.200021 0.126342 0.415972 0.277295 0.497810 -0.685452 -0.532004 -0.807896 -0.818369 -0.822419 -0.393477 0.191075 0.235635 0.231071 0.217606 0.269946 0.223315 0.224731 0.227305 0.228942 0.232543 0.223585 0.224910 0.274430 0.245441 0.382907 0.00000 1.68728025e-01 6.46540154e-01 -3.27130310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4289 1.6433 -0.8315 1.8910 -71.5450 -74.9739 -87.2446 6.6220 -1.5847 4.3387 6.3762 2.9472 -9.3234 6.6220 -1.5847 4.3387 57.6762 -6.5053 -51.2530 11.7493 14.4626 1.3463 16.5915 3.7918 -0.5871 14.2965 -2331.4742 -1435.3915 -352.8001 -197.2531 25.6609 -238.5357 -100.5681 -37.3631 -119.9208 -617.9811 -470.4453 -270.7168 41.6510 40.7336 -56.5321 0 -652.4145728 3.653E-9 2.19E-5 4.7405336,2.1912051,-6.9317387,4.9232747,-1.1781637,3.2257282 C01 [X(C11H14O3)] 0.168728 0.6465402 -0.3271303 @ -0.000010840 -0.000018501 -0.000003623 0.000011473 0.000052321 -0.000026221 -0.000014828 0.000022341 -0.000031997 -0.000016965 0.000012282 0.000009173 0.000008325 -0.000007492 -0.000006251 0.000055425 -0.000006481 -0.000026968 -0.000031170 0.000018027 0.000011104 0.000017391 0.000014220 -0.000016274 -0.000017430 -0.000013059 0.000015465 0.000011065 0.000018930 -0.000006111 0.000003327 0.000003498 0.000004684 0.000012437 -0.000004908 0.000007748 -0.000016239 -0.000010494 -0.000080466 0.000009570 -0.000059131 0.000110659 -0.000012339 -0.000005206 0.000007291 0.000020299 0.000004010 0.000007756 -0.000014468 -0.000008370 0.000000605 0.000008066 0.000007161 -0.000007627 0.000001972 -0.000011981 0.000008600 0.000000695 -0.000006479 -0.000007211 0.000004382 -0.000009476 0.000002122 -0.000005678 0.000009919 0.000003943 0.000011091 0.000003091 0.000002829 0.000000379 0.000003488 -0.000010366 -0.000010055 -0.000006698 0.000005569 -0.000015259 -0.000002462 0.000022274 -0.000010313 0.000005599 0.000017856 -0.000000311 -0.000004148 -0.000014562 180.11589999999995 AuxInfo=1/0/N:12,11,10,8,9,13,7,5,4,6,14,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s6s7;s4;s5;s7;s1;s2s3s13;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000220046 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:12,11,10,8,9,13,7,5,4,6,14,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s6s7;s4;s5;s7;s1;s2s3s13;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17975.inp" -scrdir="/scratch/" chk=000220046-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 000220046 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000040 0.121068 0.032660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.691034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.1257407044 168 392 168 52 52 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 28 28 28 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 0 180.11589999999995 AuxInfo=1/0/N:12,11,10,8,9,13,7,5,4,6,14,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s6s7;s4;s5;s7;s1;s2s3s13;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.681078 0.000000 2.897794 2.331476 0.000000 2.397008 5.725669 4.418240 0.000000 3.700140 6.693115 5.363915 1.422456 0.000000 1.421870 4.374496 3.377561 1.422046 2.434731 0.000000 3.772453 5.448449 4.681009 2.873766 2.472286 2.448927 0.000000 4.215553 6.564052 5.461381 2.461547 1.418575 2.795537 1.412499 0.000000 2.490800 4.191387 3.545803 2.478897 2.833563 1.411565 1.416751 2.431336 0.000000 2.801108 6.394362 4.976986 1.517347 2.563023 2.558245 4.391043 3.861202 3.866549 0.000000 4.944744 8.130826 6.645424 2.548104 1.518529 3.835705 3.853621 2.542235 4.351920 2.971550 0.000000 5.037565 5.884719 5.450799 4.393373 3.867837 3.842666 1.519729 2.555822 2.546803 5.910588 5.095649 0.000000 1.443908 2.386717 2.498900 3.727304 4.896866 2.464097 4.300567 5.109378 2.884254 4.242698 6.254749 5.251531 0.000000 2.486415 1.406072 1.242477 4.460583 5.494151 3.196110 4.607718 5.540442 3.293748 5.069436 6.875464 5.340375 1.532189 0.000000 5.311928 7.536269 6.429496 3.448611 2.174059 3.892227 2.170735 1.096708 3.425722 4.735058 2.730838 2.758366 6.184704 6.559369 0.000000 2.769897 3.371258 3.255807 3.474454 3.929109 2.191745 2.167044 3.419847 1.095649 4.749138 5.447368 2.730389 2.574771 2.774018 4.324342 0.000000 3.572756 7.247225 6.006565 2.178285 2.882114 3.299089 4.907433 4.221361 4.523203 1.107150 2.925466 6.405440 4.977096 5.981342 4.976292 5.435728 0.000000 2.298474 5.830705 4.545555 2.169937 3.471703 2.650673 4.887683 4.631425 4.060892 1.099343 4.058851 6.379643 3.650437 4.540459 5.598390 4.752939 1.789307 0.000000 3.568092 6.945223 5.226913 2.176073 2.887038 3.288056 4.900392 4.222615 4.511974 1.107067 2.939835 6.391036 4.978568 5.561255 4.980409 5.417390 1.777948 1.786629 0.000000 5.157472 8.574928 7.227942 2.872029 2.184571 4.206596 4.516868 3.286325 4.877322 2.931840 1.107135 5.793691 6.508715 7.331416 3.509659 5.956476 2.473880 3.991080 3.059610 0.000000 5.164201 8.333777 6.606109 2.872428 2.182463 4.204438 4.509141 3.281343 4.871916 2.935089 1.107032 5.777151 6.521194 7.004977 3.503841 5.946641 3.045845 3.997382 2.491350 1.775036 0.000000 5.840262 8.820763 7.370463 3.466885 2.175315 4.609985 4.042192 2.630625 4.849105 4.064161 1.103065 5.032541 7.071079 7.620699 2.351898 5.920743 3.989003 5.143187 4.003895 1.786662 1.786441 0.000000 5.320592 5.624994 5.122897 4.894690 4.469453 4.235856 2.180243 3.232954 2.927163 6.382397 5.704201 1.107055 5.394133 5.162714 3.438942 2.893742 7.017706 6.785016 6.752670 6.514002 6.228439 5.657104 0.000000 5.207296 5.726151 5.736264 4.915286 4.561173 4.174315 2.183826 3.341924 2.819986 6.406792 5.844652 1.106024 5.200203 5.395739 3.609970 2.692373 6.839767 6.766033 7.026723 6.406788 6.606867 5.833953 1.780802 0.000000 5.919417 6.985674 6.449412 4.906376 4.081347 4.624964 2.178626 2.665557 3.462074 6.401144 5.057484 1.103470 6.266779 6.403746 2.409471 3.795902 6.786899 7.010027 6.814782 5.766121 5.794763 4.758215 1.783200 1.785333 0.000000 2.039046 2.706137 3.101395 4.423772 5.707871 3.334004 5.349093 6.072518 3.940548 4.616376 6.966236 6.328685 1.104220 2.143593 7.159784 3.651309 5.266248 3.810757 5.360625 7.099273 7.181939 7.857679 6.493011 6.225413 7.333853 0.000000 2.134075 2.537445 3.258944 4.066792 5.056348 2.723239 4.065811 5.040946 2.719838 4.805000 6.482420 4.817926 1.107051 2.167094 6.063650 2.177817 5.405736 4.350578 5.650388 6.707191 6.916147 7.200064 5.055228 4.554651 5.840884 1.786265 0.000000 4.441412 0.995507 2.422981 6.357434 7.261390 5.050517 5.950787 7.076177 4.795405 7.036134 8.681411 6.269256 3.266654 1.976446 8.001692 3.974902 7.956542 6.498404 7.473945 9.211287 8.810518 9.335040 5.840452 6.178158 7.356047 3.583466 3.492715 0.000000 C11H14O3 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 0 180.11589999999995 AuxInfo=1/0/N:12,11,10,8,9,13,7,5,4,6,14,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s6s7;s4;s5;s7;s1;s2s3s13;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0173413 0.4373923 0.3350129 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= 6328 NPrTT= 32214 LenC2= 5874 LenP2D= 19719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.52D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.087563749949 -652.057460139361 0.030103610588 -652.276941747103 -0.219481607742 -652.224452885633 0.052488861470 -652.387618564263 -0.163165678630 -652.413308358904 -0.025689794641 -652.414239047617 -0.000930688713 -652.414574106643 -0.000335059026 -652.414583321990 -0.000009215347 -652.414584846694 -0.000001524705 -652.414574821555 0.000010025140 -652.414575019559 -0.000000198004 -652.414574986534 0.000000033026 -652.414575137633 -0.000000151100 -652.414575151870 -0.000000014237 -652.414575152616 -0.000000000746 -652.414575152636 -0.000000000020 -652.414575152638 -0.000000000002 -652.414575153 18 6.492618369903e+02 -3.275432577855e+03 1.097630425007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191909. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.43D+02 9.44D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 8.04D+01 2.79D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 2.61D-01 5.63D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.31D-04 1.24D-03. 49 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 8.98D-09 1.34D-05. 5 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.34D-12 2.52D-07. 3 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 5.40D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.740 7.007 142.232 -11.761 0.335 85.681 268.166 10.744 257.756 -37.279 -3.275 155.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1302.200S 2017-11-27T12:36:55.000+01:00 -18.82382 -18.79590 -18.78210 -10.05054 -9.98029 -9.95729 -9.90899 -9.90623 -9.90283 -9.89613 -9.88827 -9.88737 -9.88625 -9.87885 -1.03045 -0.97416 -0.95117 -0.77673 -0.71658 -0.70617 -0.67027 -0.64533 -0.61660 -0.59102 -0.57167 -0.51876 -0.50885 -0.46971 -0.46325 -0.44946 -0.42376 -0.41963 -0.41584 -0.38139 -0.37262 -0.36697 -0.36498 -0.35740 -0.35105 -0.34635 -0.34510 -0.33487 -0.32515 -0.31709 -0.30739 -0.29169 -0.29017 -0.27709 -0.26693 -0.24626 -0.20201 -0.18626 -0.06404 -0.02636 -0.01496 0.01866 0.05615 0.08031 0.09357 0.10309 0.10676 0.11119 0.12575 0.13508 0.14109 0.14516 0.15212 0.15454 0.15763 0.16169 0.16737 0.18173 0.18199 0.18715 0.20258 0.20982 0.21776 0.23506 0.23595 0.24613 0.25707 0.26384 0.28477 0.28626 0.29124 0.29473 0.29917 0.31132 0.32802 0.32993 0.33976 0.35445 0.36315 0.36900 0.38765 0.39369 0.39808 0.41571 0.42534 0.43130 0.44004 0.44415 0.44806 0.45088 0.46546 0.47172 0.48681 0.51140 0.51467 0.55972 0.57864 0.59701 0.60896 0.62619 0.64074 0.65970 0.67866 0.72371 0.74808 0.75881 0.76144 0.76932 0.80201 0.84642 0.86402 0.87361 0.89080 0.89464 0.90197 0.93018 0.96234 0.98755 1.01667 1.01751 1.02923 1.05632 1.07549 1.08911 1.09076 1.10187 1.14590 1.15708 1.16456 1.18859 1.21537 1.26216 1.27095 1.30764 1.33801 1.38354 1.42546 1.57870 1.67163 1.81022 22.30791 22.35991 22.54115 22.56171 22.60644 22.62696 22.65243 22.66193 22.70710 22.73335 22.82854 41.43683 41.51348 41.56379 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 O O O 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 -0.272349 -0.418932 -0.200022 0.126569 0.415776 0.277584 0.497743 -0.685373 -0.532326 -0.807902 -0.818219 -0.822446 -0.393489 0.191010 0.235629 0.231097 0.217614 0.269955 0.223312 0.224711 0.227277 0.228921 0.232557 0.223598 0.224931 0.274440 0.245422 0.382912 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 O O O C C C C C C C C C C C -0.272349 -0.036020 -0.200022 0.126569 0.415776 0.277584 0.497743 -0.449745 -0.301229 -0.097020 -0.137310 -0.141360 0.126372 0.191010 0.00000 3.83983362e-01 4.41384000e-01 -4.59471716e-01 1.59740041e+02 7.00662381e+00 1.42231899e+02 -1.17606938e+01 3.34780091e-01 8.56812666e+01 -10.1612 -5.4290 0.0003 0.0005 0.0010 4.9110 26.3902 32.1040 38.9936 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3693 32.0175 38.8568 56.9926 62.2950 112.6397 135.3571 170.9407 203.7878 218.7956 265.8241 266.7428 299.2355 325.5057 331.6117 447.5693 453.8698 483.2079 526.5597 531.3760 538.3731 576.2192 587.2296 626.2851 632.1692 728.0026 747.8566 825.7761 845.5506 872.2628 883.4573 957.8513 992.6968 996.0397 1015.3722 1024.6548 1028.9723 1037.0710 1047.4906 1054.5243 1111.9358 1145.8974 1219.5766 1229.9559 1245.2296 1260.4900 1304.8391 1356.7299 1376.0060 1392.3698 1397.0197 1402.1882 1414.8951 1445.3243 1456.2362 1463.7702 1471.6864 1474.3253 1481.1917 1486.1132 1499.3897 1590.9851 1623.9505 1692.9052 2970.4805 2973.7432 2974.8301 2997.5603 3040.3584 3045.1758 3051.2208 3071.0325 3083.2568 3084.8718 3121.9088 3122.2443 3136.3148 3518.0158 7.3004 3.1675 1.2169 2.3908 1.3819 3.1234 1.1110 3.1498 2.9843 3.2910 2.8385 6.6514 2.7825 3.1701 3.4388 4.4215 4.0491 2.0017 4.7995 3.7586 3.0187 3.8511 3.8341 4.5975 1.5119 2.5937 4.0179 4.6275 1.4900 1.3221 3.0938 3.4145 1.7719 2.2399 1.5823 1.4269 2.1488 2.0343 1.5495 1.6231 3.7425 2.7796 1.8617 1.2036 1.5934 1.4860 5.1240 1.5377 4.5447 1.3419 1.2406 1.2320 2.4530 1.0932 1.2257 1.0478 1.0513 1.1941 1.1426 1.0467 2.5010 6.3529 6.5783 9.0105 1.0376 1.0375 1.0402 1.0619 1.0970 1.0968 1.0974 1.0988 1.0985 1.0983 1.0942 1.0922 1.0906 1.0643 0.0030 0.0019 0.0011 0.0046 0.0032 0.0233 0.0120 0.0542 0.0730 0.0928 0.1182 0.2788 0.1468 0.1979 0.2228 0.5218 0.4914 0.2754 0.7840 0.6253 0.5155 0.7534 0.7790 1.0625 0.3560 0.8099 1.3240 1.8592 0.6276 0.5926 1.4227 1.8457 1.0288 1.3093 0.9611 0.8827 1.3405 1.2891 1.0017 1.0634 2.7263 2.1505 1.6314 1.0728 1.4557 1.3911 5.1402 1.6677 5.0698 1.5328 1.4266 1.4272 2.8933 1.3455 1.5314 1.3228 1.3416 1.5293 1.4769 1.3620 3.3128 9.4744 10.2214 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