Gaussian 09 GINC-KIMIK2031 CBGUSER 000170772 EM64L-G09RevD.01 6-Sep-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 228.11739999999986 0 1 AuxInfo=1/0/N:13,14,16,17,11,10,9,15,8,12,6,7,2,3,4,5,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1,15.1,16.1/rA:29OOO1O1O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s5;s6;;s1s9;s2s8;s1s3s8;s9;s9;s7;s13s15;s14s15;s8;s10;s10;s11;s11;s13;s14;s16;s17;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19448.inp" -scrdir="/scratch/" chk=000170772.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170772 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 17 10 12 11 29 12 7 7 8 27 28 15 11 12 18 10 13 14 19 20 21 22 16 23 17 24 16 17 25 26 1.431 1.3674 1.424 0.9721 1.2243 1.2549 1.2549 1.4621 1.0195 1.0195 1.4197 1.5269 1.5196 1.0961 1.5005 1.3902 1.3904 1.0972 1.0972 1.0951 1.0962 1.3949 1.0866 1.3949 1.0865 1.3949 1.3948 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 8 8 27 4 4 5 6 6 6 11 11 12 10 10 13 1 1 1 9 9 19 2 2 2 8 8 21 1 1 3 9 9 16 9 9 17 7 7 16 13 13 15 14 14 15 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 29 27 28 28 5 15 15 11 12 18 12 18 18 13 14 14 9 19 20 19 20 20 8 21 22 21 22 22 3 8 8 16 23 23 17 24 24 16 17 17 15 25 25 15 26 26 115.591 107.8626 109.5919 109.5857 106.1209 122.0098 118.9967 118.9935 109.7981 107.4738 109.2967 110.4873 110.853 108.8575 119.6486 119.6934 120.658 109.0514 109.7258 109.7115 110.2122 110.2196 107.9076 110.3833 107.6533 107.8239 110.844 111.9346 108.0435 125.4417 109.2464 125.3095 119.6699 120.9062 119.4237 119.6672 120.9082 119.4245 119.9839 120.02 119.9961 120.0022 117.9677 122.0301 120.0067 117.9667 122.0266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 29 29 29 27 27 27 28 28 28 4 4 5 5 6 6 6 12 12 12 18 18 18 6 6 11 11 18 18 13 13 13 14 14 14 10 10 14 14 10 10 13 13 9 9 23 23 9 9 24 24 7 7 17 17 7 7 16 16 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 12 12 11 11 11 8 8 8 8 8 8 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 9 19 20 3 8 8 21 22 11 12 18 11 12 18 16 17 16 17 2 21 22 2 21 22 2 21 22 1 3 1 3 1 3 1 19 20 1 19 20 16 23 16 23 17 24 17 24 15 25 15 25 15 26 15 26 13 25 13 25 14 26 14 26 179.9984 59.1927 -59.1957 0.002 179.4598 -66.6384 172.257 55.9132 175.3468 -64.4343 53.5508 59.2769 179.4958 -62.5191 0.0013 -179.9967 179.9768 -0.0212 179.3678 -61.4465 59.2586 60.9965 -179.8178 -59.1127 -59.7707 59.415 -179.8799 148.1273 -32.414 -92.0917 87.3671 29.8581 -150.6832 90.0114 -149.4811 -30.4829 -90.0158 30.4917 149.4899 179.9813 -0.1752 0.0088 179.8523 -179.974 0.1559 -0.0015 -179.8716 -0.0075 179.9542 -179.8533 0.1083 -0.007 -179.9678 179.865 -0.0958 -179.999 0.0409 -0.001 -179.9611 -179.9937 -0.0346 0.0083 179.9674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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= 8001 NPrTT= 41434 LenC2= 6830 LenP2D= 22446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.08D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00093 0.00215 0.00425 0.00531 0.00894 0.01405 0.01465 0.01743 0.01942 0.02045 0.02157 0.02159 0.02177 0.02193 0.02195 0.02253 0.02522 0.04334 0.05125 0.05319 0.05690 0.06165 0.06641 0.06811 0.07191 0.10053 0.11253 0.11817 0.13547 0.14217 0.14488 0.15712 0.15787 0.15933 0.16034 0.16148 0.17073 0.18237 0.19403 0.21569 0.21941 0.22124 0.22670 0.23164 0.23852 0.24715 0.25021 0.25438 0.25964 0.26627 0.28821 0.31981 0.33190 0.33884 0.33961 0.34067 0.34260 0.34324 0.35154 0.35162 0.35233 0.35249 0.36508 0.37575 0.41505 0.42412 0.42572 0.42895 0.43735 0.44648 0.46299 0.46448 0.46908 0.47349 0.47987 0.49587 0.54204 0.78697 0.81516 0.90690 RFO step: Lambda=-1.84988035D-08. 1 2 0.00111555 0.00000057 0.00000033 0.00000010 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 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 D56 D57 D58 D59 D60 D61 D62 D63 2.82767 2.65902 2.75793 1.87795 2.36070 2.43871 2.43968 2.75442 1.92998 1.92346 2.80796 2.96604 2.88892 2.10794 2.85631 2.68355 2.67859 2.08539 2.09059 2.08133 2.09876 2.65868 2.06912 2.66227 2.07062 2.66885 2.66538 2.06542 2.06531 2.03421 1.88555 2.02484 2.03853 2.02479 2.16763 2.05809 2.05746 1.93795 1.89449 1.98858 1.93298 1.84772 1.86075 2.10775 2.09149 2.08355 1.88965 1.88328 1.87925 1.95375 1.96464 1.89022 1.98136 1.84621 1.96466 1.87443 1.90412 1.88792 2.14255 1.93739 2.20302 2.10548 2.09185 2.08586 2.10840 2.09154 2.08324 2.07691 2.07562 2.13065 2.07044 2.12707 2.08568 2.06779 2.12925 2.08612 -2.71210 1.45323 -0.58352 -0.01398 3.10632 -0.89517 -2.94607 1.27889 -2.27844 -0.14971 1.92046 1.51781 -2.63664 -0.56647 0.00242 -3.13996 -3.14122 -0.00042 -2.88193 -0.84750 1.19489 1.29511 -2.95365 -0.91126 -0.71525 1.31918 -2.92162 -3.02270 0.09670 -0.89093 2.22847 1.11127 -2.05252 0.84114 2.91488 -1.23417 -2.33049 -0.25676 1.87738 3.10824 -0.03078 -0.00344 3.14072 -3.10173 0.04245 0.01023 -3.12876 -0.00437 3.13843 3.13467 -0.00572 -0.00889 3.14041 3.13012 -0.00377 -3.13666 0.00376 0.00574 -3.13702 -3.13994 -0.00586 0.00084 3.13492 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 -0.00006 0.00003 -0.00002 0.00008 0.00004 0.00003 -0.00010 -0.00005 -0.00005 0.00006 0.00009 0.00001 -0.00004 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00004 0.00018 0.00016 0.00016 0.00001 -0.00002 0.00001 0.00016 0.00005 -0.00010 -0.00013 -0.00010 0.00011 0.00003 -0.00002 -0.00001 0.00009 -0.00006 0.00000 0.00002 -0.00009 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00009 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00004 -0.00005 -0.00005 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00008 0.00061 0.00057 0.00056 0.00022 -0.00001 -0.00051 -0.00045 -0.00042 0.00135 0.00132 0.00143 0.00056 0.00054 0.00064 0.00007 0.00006 0.00009 0.00008 0.00028 0.00022 0.00024 0.00019 0.00014 0.00016 0.00018 0.00013 0.00015 -0.00048 -0.00071 -0.00032 -0.00056 -0.00044 -0.00068 0.00054 0.00054 0.00054 0.00044 0.00044 0.00045 -0.00010 -0.00020 -0.00001 -0.00010 0.00011 0.00013 0.00002 0.00004 -0.00001 0.00000 0.00008 0.00010 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00009 0.00011 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00005 -0.00007 0.00006 0.00002 -0.00003 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00005 0.00007 0.00001 0.00001 -0.00002 -0.00001 -0.00010 0.00016 0.00012 -0.00007 -0.00011 0.00011 -0.00010 -0.00002 0.00010 0.00003 0.00003 -0.00009 -0.00004 -0.00003 -0.00005 -0.00002 0.00003 0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00004 0.00032 0.00034 0.00034 0.00020 0.00030 -0.00054 -0.00056 -0.00058 -0.00099 -0.00091 -0.00101 -0.00126 -0.00118 -0.00128 0.00006 0.00006 0.00006 0.00005 0.00017 0.00015 0.00018 0.00022 0.00019 0.00023 0.00032 0.00030 0.00034 0.00046 0.00056 0.00046 0.00056 0.00038 0.00049 -0.00118 -0.00113 -0.00126 -0.00136 -0.00131 -0.00144 -0.00026 -0.00021 -0.00008 -0.00003 0.00023 0.00023 0.00005 0.00005 0.00003 0.00006 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00004 0.00001 -0.00006 -0.00003 -0.00007 -0.00004 -0.00009 0.00005 0.00003 -0.00003 0.00005 0.00005 0.00003 -0.00009 -0.00004 -0.00005 0.00004 0.00004 -0.00006 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00023 0.00020 0.00022 0.00002 -0.00001 -0.00001 0.00016 -0.00005 0.00006 -0.00001 -0.00016 0.00000 0.00014 -0.00012 -0.00003 0.00019 -0.00003 0.00003 -0.00007 -0.00013 0.00002 -0.00007 -0.00004 0.00002 0.00002 0.00007 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00005 -0.00007 -0.00001 0.00003 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00010 0.00011 0.00093 0.00091 0.00090 0.00041 0.00029 -0.00105 -0.00101 -0.00100 0.00036 0.00042 0.00042 -0.00070 -0.00064 -0.00064 0.00014 0.00012 0.00015 0.00013 0.00045 0.00037 0.00042 0.00041 0.00033 0.00039 0.00050 0.00042 0.00048 -0.00002 -0.00015 0.00014 0.00001 -0.00006 -0.00019 -0.00064 -0.00060 -0.00072 -0.00092 -0.00087 -0.00100 -0.00037 -0.00041 -0.00009 -0.00013 0.00034 0.00036 0.00007 0.00009 0.00002 0.00006 0.00007 0.00011 0.00001 -0.00001 -0.00001 -0.00002 0.00005 0.00001 0.00006 0.00002 -0.00006 -0.00005 -0.00008 -0.00006 2.82757 2.65907 2.75796 1.87792 2.36074 2.43875 2.43971 2.75433 1.92994 1.92341 2.80800 2.96608 2.88885 2.10795 2.85630 2.68353 2.67861 2.08540 2.09059 2.08133 2.09875 2.65869 2.06912 2.66229 2.07062 2.66883 2.66535 2.06541 2.06531 2.03418 1.88551 2.02508 2.03874 2.02502 2.16765 2.05808 2.05744 1.93811 1.89444 1.98864 1.93297 1.84756 1.86075 2.10789 2.09138 2.08352 1.88984 1.88324 1.87927 1.95369 1.96451 1.89023 1.98128 1.84617 1.96468 1.87445 1.90419 1.88793 2.14251 1.93743 2.20302 2.10549 2.09186 2.08584 2.10843 2.09159 2.08316 2.07690 2.07564 2.13064 2.07046 2.12703 2.08569 2.06778 2.12915 2.08623 -2.71118 1.45415 -0.58262 -0.01357 3.10660 -0.89621 -2.94707 1.27789 -2.27808 -0.14929 1.92088 1.51711 -2.63728 -0.56711 0.00255 -3.13984 -3.14108 -0.00028 -2.88148 -0.84713 1.19531 1.29552 -2.95332 -0.91087 -0.71474 1.31961 -2.92114 -3.02272 0.09655 -0.89079 2.22847 1.11121 -2.05271 0.84050 2.91428 -1.23489 -2.33141 -0.25763 1.87638 3.10787 -0.03119 -0.00353 3.14058 -3.10139 0.04281 0.01031 -3.12868 -0.00434 3.13849 3.13473 -0.00562 -0.00889 3.14040 3.13011 -0.00379 -3.13661 0.00377 0.00581 -3.13700 -3.14000 -0.00591 0.00076 3.13485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.004091 0.001116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.362327e-08 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 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 17 10 12 11 29 12 7 7 8 27 28 15 11 12 18 10 13 14 19 20 21 22 16 23 17 24 16 17 25 26 1.4963 1.4071 1.4594 0.9938 1.2492 1.2905 1.291 1.4576 1.0213 1.0178 1.4859 1.5696 1.5287 1.1155 1.5115 1.4201 1.4174 1.1035 1.1063 1.1014 1.1106 1.4069 1.0949 1.4088 1.0957 1.4123 1.4105 1.093 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 8 8 27 4 4 5 6 6 6 11 11 12 10 10 13 1 1 1 9 9 19 2 2 2 8 8 21 1 1 3 9 9 16 9 9 17 7 7 16 13 13 15 14 14 15 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 29 27 28 28 5 15 15 11 12 18 12 18 18 13 14 14 9 19 20 19 20 20 8 21 22 21 22 22 3 8 8 16 23 23 17 24 24 16 17 17 15 25 25 15 26 26 116.5519 108.0339 116.015 116.7994 116.012 124.1963 117.9199 117.8837 111.0366 108.546 113.9372 110.7515 105.8666 106.613 120.7654 119.8337 119.3788 108.2689 107.9037 107.6729 111.9417 112.5657 108.3016 113.5233 105.7801 112.5669 107.3968 109.098 108.17 122.7592 111.0045 126.2237 120.6352 119.8539 119.5108 120.8025 119.8365 119.3608 118.9985 118.9241 122.0775 118.6276 121.8719 119.5005 118.4754 121.9973 119.5259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 29 29 29 27 27 27 28 28 28 4 4 5 5 6 6 6 12 12 12 18 18 18 6 6 11 11 18 18 13 13 13 14 14 14 10 10 14 14 10 10 13 13 9 9 23 23 9 9 24 24 7 7 17 17 7 7 16 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 10 10 12 12 11 11 11 8 8 8 8 8 8 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 9 19 20 3 8 8 21 22 11 12 18 11 12 18 16 17 16 17 2 21 22 2 21 22 2 21 22 1 3 1 3 1 3 1 19 20 1 19 20 16 23 16 23 17 24 17 24 15 25 15 25 15 26 15 26 13 25 13 25 14 26 14 -155.3921 83.2641 -33.4333 -0.8012 177.9788 -51.2893 -168.7971 73.2749 -130.545 -8.5775 110.0344 86.964 -151.0685 -32.4566 0.1386 -179.9066 -179.9789 -0.024 -165.1222 -48.5581 68.4621 74.2045 -169.2314 -52.2112 -40.9806 75.5835 -167.3963 -173.1878 5.5404 -51.0465 127.6817 63.6713 -117.6005 48.194 167.0103 -70.7127 -133.5274 -14.7111 107.5659 178.089 -1.7638 -0.1973 179.9499 -177.7163 2.4324 0.5863 -179.265 -0.2502 179.8187 179.6031 -0.328 -0.5096 179.9322 179.3424 -0.2158 -179.7175 0.2153 0.3291 -179.7381 -179.9054 -0.336 0.048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.11739999999986 AuxInfo=1/0/N:13,14,16,17,11,10,9,15,8,12,6,7,2,3,4,5,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1,15.1,16.1/rA:29OOO1O1O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s5;s6;;s1s9;s2s8;s1s3s8;s9;s9;s7;s13s15;s14s15;s8;s10;s10;s11;s11;s13;s14;s16;s17;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.001853 0.000000 2.304404 3.797569 0.000000 6.996478 8.206038 9.040138 0.000000 6.997287 8.770839 9.041059 2.195276 0.000000 3.531956 3.699685 2.774875 10.383492 10.230640 0.000000 6.314777 7.890288 8.366840 1.254914 1.254944 9.673566 0.000000 2.355596 2.423583 2.441115 9.046786 9.051071 1.462134 8.410850 0.000000 2.387705 4.752121 4.187988 4.932083 4.932479 5.887667 4.200287 4.726808 0.000000 1.431007 4.118716 2.711341 6.403560 6.404209 4.709203 5.700807 3.689090 1.500520 0.000000 3.181333 1.424016 3.246479 9.322590 9.658406 2.445707 8.874168 1.526870 5.378369 4.436575 0.000000 1.367368 2.914131 1.224343 8.345706 8.346626 2.404461 7.676306 1.519626 3.652127 2.368091 2.502955 0.000000 3.215702 4.780735 5.017310 4.121577 4.721643 6.715688 3.713931 5.410979 1.390204 2.499611 5.712458 4.454913 0.000000 3.216456 5.779057 5.018215 4.721545 4.122122 6.451328 3.714088 5.417802 1.390391 2.500338 6.295634 4.455758 2.416009 0.000000 4.937374 6.700814 6.951500 2.306003 2.305990 8.349692 1.419699 7.101826 2.780588 4.281108 7.613405 6.290434 2.416108 2.415979 0.000000 4.438113 5.834208 6.372094 2.727399 3.569791 7.916547 2.437371 6.584723 2.407972 3.781527 6.869161 5.743902 1.394925 2.789719 1.394926 0.000000 4.438675 6.676841 6.372784 3.569927 2.728002 7.693600 2.437669 6.590367 2.408061 3.781976 7.361282 5.744563 2.789730 1.394879 1.394759 2.415889 0.000000 2.413256 2.697608 3.247473 8.595549 8.468663 2.097287 7.914092 1.096140 4.577330 3.823624 2.173571 2.141859 5.293483 5.062301 6.678102 6.314216 6.121773 0.000000 2.076431 4.964363 2.678727 6.995880 6.712394 4.777157 6.166627 4.040566 2.143152 1.097218 5.033291 2.646587 3.354749 2.640481 4.772662 4.512686 4.010227 4.196569 0.000000 2.076224 4.111676 2.678559 6.711224 6.996029 5.038185 6.166175 4.034378 2.143218 1.097181 4.493954 2.646372 2.639598 3.355378 4.772406 4.009484 4.512916 4.401410 1.774265 0.000000 4.102985 2.042767 4.218980 9.989463 10.307167 2.722258 9.558689 2.172676 6.284058 5.432546 1.095103 3.461529 6.594810 7.111573 8.359849 7.663362 8.112376 2.520092 6.010255 5.561102 0.000000 3.676369 2.045742 3.107745 9.922882 10.351727 2.721952 9.513001 2.187098 5.830513 4.729080 1.096187 2.768809 6.125173 6.861060 8.212996 7.368108 7.990327 3.095027 5.271245 4.557801 1.773279 0.000000 3.311185 4.317680 4.845054 4.772258 5.677761 6.628481 4.583582 5.297102 2.159882 2.716150 5.339938 4.360899 1.086583 3.404562 3.396867 2.148418 3.876271 5.349716 3.695993 2.452687 6.251120 5.617308 0.000000 3.312560 6.119252 4.846722 5.677700 4.772914 6.142514 4.583765 5.309664 2.160004 2.717270 6.403584 4.362502 3.404470 1.086501 3.396643 3.876179 2.148318 4.934733 2.454092 3.697007 7.191038 6.971293 4.308822 0.000000 5.227346 6.176062 7.102913 2.460194 3.946134 8.642071 2.698617 7.258357 3.379857 4.631836 7.343660 6.481106 2.133023 3.876287 2.176229 1.087059 3.414255 7.025584 5.441408 4.681138 8.104763 7.799339 2.438565 4.962786 0.000000 5.228183 7.554135 7.103988 3.946527 2.461098 8.272791 2.699083 7.267546 3.379916 4.632446 8.154664 6.482136 3.876242 2.132926 2.175994 3.414205 1.087004 6.712949 4.682126 5.441774 8.854430 8.830696 4.962823 2.438451 4.336013 0.000000 3.628613 4.453574 2.933094 10.395921 10.031871 1.019458 9.584425 2.043715 5.840248 4.694270 3.335336 2.632637 6.834622 6.206038 8.269963 7.993602 7.463330 2.346179 4.558781 5.177649 3.634322 3.677409 6.895268 5.738202 8.811639 7.933103 0.000000 4.315313 3.956406 3.768857 10.961733 10.816393 1.019479 10.276029 2.043656 6.670856 5.588679 2.638890 3.303993 7.436572 7.197540 8.999911 8.578973 8.372672 2.401626 5.718849 5.939691 2.482265 3.007348 7.339167 6.901235 9.267302 8.922241 1.629661 0.000000 2.534399 0.972125 3.326229 7.737512 8.358586 3.950426 7.428278 2.633424 4.099227 3.412857 1.955016 2.573072 4.079005 5.256520 6.185661 5.233526 6.195351 3.038806 4.314232 3.246963 2.842305 2.257679 3.523967 5.659005 5.582136 7.133692 4.625523 4.419913 0.000000 1.1923018 0.1685453 0.1607565 -14.22155 -13.99262 -10.04345 -9.98385 -9.98161 -9.95748 -9.95360 -9.95356 -9.94723 -9.94715 -9.94300 -9.94276 -1.15124 -1.05747 -0.98037 -0.97390 -0.95848 -0.84496 -0.84134 -0.78372 -0.72536 -0.72343 -0.68390 -0.64363 -0.59887 -0.59811 -0.55661 -0.54076 -0.50658 -0.49745 -0.49411 -0.48633 -0.48023 -0.46675 -0.45314 -0.43663 -0.43549 -0.42784 -0.42235 -0.41453 -0.40575 -0.39519 -0.38070 -0.37119 -0.36343 -0.35751 -0.34393 -0.32811 -0.29205 -0.28290 -0.27803 -0.27742 -0.26788 -0.26664 -0.24696 -0.24030 -0.23127 -0.19984 -0.14138 -0.07702 -0.06594 -0.05604 0.02229 0.04273 0.05864 0.06014 0.07912 0.09013 0.11109 0.11229 0.11798 0.12349 0.13054 0.13361 0.14100 0.14254 0.14817 0.15526 0.16701 0.16969 0.17691 0.19090 0.19308 0.20289 0.21409 0.22549 0.23383 0.24391 0.26793 0.27321 0.27649 0.28784 0.29091 0.29367 0.30233 0.31054 0.31250 0.32080 0.33422 0.33943 0.34122 0.36096 0.36779 0.37522 0.37928 0.38994 0.39661 0.39895 0.40885 0.42315 0.42592 0.44208 0.46263 0.46987 0.47936 0.50099 0.52578 0.52722 0.53242 0.54022 0.55081 0.55671 0.58187 0.61601 0.61991 0.62259 0.63920 0.65433 0.66983 0.67605 0.68664 0.68959 0.69796 0.72545 0.73043 0.74427 0.79577 0.81962 0.82481 0.83541 0.85363 0.85708 0.86986 0.89147 0.90107 0.91921 0.92872 0.94123 0.95893 0.96651 0.99818 1.00430 1.00690 1.01836 1.04679 1.07906 1.10940 1.11362 1.16343 1.17126 1.20280 1.28935 1.30648 1.33397 1.38203 1.43190 1.46764 1.54939 1.59339 1.73169 1.76013 1.77094 22.26891 22.37901 22.49719 22.53864 22.54700 22.56844 22.61734 22.63675 22.67823 22.76654 31.34224 31.46845 41.45883 41.46693 41.50344 41.54164 41.57314 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 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 -18.83518 -18.80048 -18.80046 -18.78276 -18.76771 -14.22155 -13.99262 -10.04345 -9.98385 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5.804053 3.812042 1.511492 0.000000 2.856509 1.459435 3.598332 8.079717 9.025455 2.496096 7.964858 1.569560 4.817569 4.255890 0.000000 1.407090 3.170011 1.249226 8.242995 8.643184 2.424681 7.776786 1.528749 3.699317 2.470073 2.549692 0.000000 2.919590 3.876871 4.724959 4.182583 4.804856 6.142245 3.781734 4.929154 1.420075 2.548945 4.489352 4.097683 0.000000 3.626366 5.460232 5.298704 4.803035 4.181441 7.280196 3.780310 6.036133 1.417449 2.534848 6.124035 4.903371 2.449642 0.000000 5.016319 5.831866 6.914805 2.380986 2.380968 8.478487 1.485909 7.184940 2.807251 4.318245 6.732986 6.333043 2.424447 2.422589 0.000000 4.266278 4.775586 6.130707 2.776457 3.652969 7.453823 2.497435 6.212673 2.456049 3.842395 5.588727 5.483472 1.406912 2.832480 1.412292 0.000000 4.785785 6.146223 6.588592 3.650427 2.773434 8.427123 2.494915 7.134003 2.457454 3.835500 6.984512 6.117135 2.835698 1.408812 1.410458 2.469758 0.000000 2.674815 2.609792 3.137378 9.097307 9.563386 2.165218 8.703370 1.115473 5.036783 4.090198 2.159892 2.134585 5.293857 6.110427 7.357092 6.515673 7.205368 0.000000 2.114731 4.805003 3.046032 7.152852 6.822471 5.276595 6.299279 4.249067 2.179208 1.103541 4.960085 2.907065 3.463332 2.652661 4.839284 4.629712 4.057113 4.315350 0.000000 2.113764 4.677678 2.406727 6.932841 7.031459 4.842252 6.292882 4.023811 2.189027 1.106292 4.514193 2.557010 2.966077 3.207745 4.835928 4.264108 4.437520 4.538208 1.791205 0.000000 3.911997 2.053602 4.440364 8.883723 9.936111 2.632335 8.854715 2.170325 5.894588 5.340965 1.101394 3.472254 5.505513 7.179833 7.688289 6.518813 7.998647 2.559542 5.997401 5.589779 0.000000 3.060875 2.146502 3.543412 7.807080 8.898020 2.817195 7.773982 2.199470 4.726054 4.231728 1.110615 2.725818 4.222289 6.114415 6.562844 5.311182 6.925898 3.075515 5.094905 4.260130 1.791488 0.000000 2.697341 3.251170 4.298108 4.839210 5.774245 5.401588 4.661692 4.282007 2.182544 2.760666 3.662635 3.622934 1.094931 3.442607 3.418589 2.167004 3.930623 4.807807 3.816473 2.979700 4.650922 3.240114 0.000000 3.933806 6.063420 5.357097 5.772267 4.836937 7.501544 4.659853 6.313038 2.180646 2.738812 6.646941 5.098308 3.443621 1.095723 3.416681 3.928166 2.167742 6.292398 2.400775 3.399647 7.700030 6.723808 4.349749 0.000000 4.965622 4.962432 6.774516 2.431240 3.974800 7.828691 2.693478 6.639047 3.457473 4.736785 5.781788 6.082269 2.190406 3.925083 2.170110 1.092971 3.448848 7.003416 5.606512 5.072106 6.607490 5.412222 2.523499 5.020730 0.000000 5.735503 7.132451 7.490021 3.971523 2.426973 9.401388 2.690540 8.101332 3.458741 4.726280 8.012567 7.062350 3.928241 2.193384 2.168691 3.449268 1.092915 8.101089 4.764236 5.326363 9.018277 7.996617 5.023147 2.525324 4.333007 0.000000 3.847938 4.556520 2.290209 10.460449 11.038773 1.021301 10.111042 2.115048 6.104942 4.828998 3.291232 2.456186 6.352424 7.328386 8.693309 7.717720 8.548144 2.843182 5.142695 4.597299 3.580341 3.397207 5.658251 7.464413 8.160099 9.500898 0.000000 4.485353 4.211423 3.689377 10.909993 11.606504 1.017849 10.645567 2.120933 6.888060 5.773997 2.996741 3.317239 6.995055 8.108894 9.292073 8.271468 9.243964 2.431919 6.087797 5.806001 2.776426 3.493077 6.256060 8.304715 8.615324 10.202128 1.729411 0.000000 2.025460 0.993766 3.979464 6.484465 7.213547 4.040553 6.234581 2.644251 3.338341 3.230110 2.003873 2.780894 3.055000 4.475518 5.009129 4.041956 5.213283 2.706306 3.912421 3.894480 2.872635 2.489476 2.600208 5.070467 4.404117 6.196850 4.652088 4.616381 0.000000 1.1584721 0.1793513 0.1618492 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= 186 186 186 186 186 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 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 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 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 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 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 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 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= 8001 NPrTT= 41434 LenC2= 6869 LenP2D= 22607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.23D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -872.253045603734 -872.292903251649 -0.039857647914 -870.087418995104 2.205484256545 -872.400462651036 -2.313043655933 -872.644201578756 -0.243738927719 -872.690434936714 -0.046233357958 -872.695477133486 -0.005042196773 -872.696885655306 -0.001408521820 -872.698011864455 -0.001126209149 -872.698151487927 -0.000139623472 -872.698225483935 -0.000073996008 -872.698276336379 -0.000050852444 -872.698296852997 -0.000020516618 -872.698299361828 -0.000002508831 -872.698314545616 -0.000015183788 -872.698314597999 -0.000000052383 -872.698314775153 -0.000000177153 -872.698314772880 0.000000002272 -872.698314810257 -0.000000037376 -872.698314818362 -0.000000008105 -872.698314818724 -0.000000000362 -872.698314818763 -0.000000000040 -872.698314818758 0.000000000006 -872.698314819 23 8.701282663417e+02 -4.371625571044e+03 1.464275226314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36918791e+00 -7.58188039e-01 -1.45528782e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006933535 0.013839818 -0.017921455 0.012938188 0.026728275 -0.009553507 -0.005712651 -0.021401200 0.028971778 0.014652351 0.042481419 0.024506149 0.019597564 -0.034137223 -0.032899851 -0.010909487 -0.003175668 -0.005954960 0.005222638 0.001226959 -0.001060149 -0.008087952 -0.013485563 -0.005617906 -0.024589021 -0.004923644 0.004413425 0.020624617 -0.013823448 0.020291537 -0.006692960 0.000586830 0.005357976 -0.015637054 0.017256417 -0.024427518 0.006598453 0.007777541 0.002897389 0.007309049 -0.004582214 -0.006204266 -0.025657114 -0.006026340 0.006262200 -0.001127604 0.016953569 0.012418146 0.001010035 -0.016627608 -0.012853177 0.013538514 0.010051950 -0.001777727 -0.003338502 -0.005382502 0.000942302 -0.003357742 -0.000021799 0.005835449 -0.000392503 0.002610163 -0.005217948 -0.011230901 -0.009434176 0.002463655 -0.003327990 0.002677375 0.003522762 -0.003115682 -0.004323050 -0.001682689 0.007230953 0.002251284 -0.001399914 0.007342692 0.001241328 -0.002090368 -0.001023131 -0.012916490 0.002572158 -0.010359210 0.006981959 -0.002679378 0.011560915 -0.002403963 0.010885888 0.042481419 0.013011485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.733194844436 -872.733252661506 -0.000057817069 -872.733252388479 0.000000273027 -872.733253221858 -0.000000833379 -872.733253137909 0.000000083949 -872.733253293808 -0.000000155899 -872.733253300593 -0.000000006785 -872.733253300785 -0.000000000192 -872.733253300810 -0.000000000025 -872.733253300828 -0.000000000018 -872.733253301 10 8.688436193329e+02 -4.360216680309e+03 1.459424166398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 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 -18.843877 -18.809261 -18.809092 -18.795964 -18.756203 -14.219889 -13.988715 -10.058262 -9.994637 -9.989342 -9.967913 -9.965308 -9.953413 -9.952213 -9.951757 -9.951291 -9.949150 -1.118584 -1.041581 -0.966807 -0.963430 -0.927324 -0.834319 -0.824877 -0.770895 -0.722664 -0.713500 -0.676674 -0.633312 -0.599365 -0.592615 -0.553364 -0.536822 -0.510381 -0.498234 -0.478934 -0.477362 -0.469755 -0.466199 -0.448495 -0.441956 -0.434400 -0.428290 -0.422126 -0.417084 -0.398240 -0.394869 -0.381293 -0.367164 -0.361889 -0.353220 -0.346710 -0.342327 -0.298134 -0.279007 -0.277577 -0.274371 -0.269492 -0.265132 -0.258038 -0.247023 -0.225678 -0.191746 -0.148234 -0.081610 -0.076277 -0.067565 0.015474 0.041072 0.045643 0.060156 0.069706 0.079425 0.088588 0.101856 0.109466 0.119469 0.123193 0.130126 0.135781 0.140126 0.142355 0.146008 0.152460 0.158296 0.174350 0.182739 0.186660 0.194280 0.204116 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[X(C10H12N2O5)] -1.6084687 -1.5263703 -0.0586248 @ 0.000051344 0.000003443 -0.000008006 -0.000001697 -0.000009871 -0.000021259 0.000007899 -0.000000101 0.000009376 0.000000911 0.000020960 0.000008973 0.000011744 -0.000014948 -0.000007422 0.000003131 -0.000017980 -0.000013519 -0.000004477 -0.000014984 -0.000001673 -0.000004022 -0.000003561 0.000014572 -0.000030979 0.000032556 0.000013065 -0.000016114 -0.000005140 -0.000006117 0.000009116 0.000009118 0.000006229 -0.000068384 0.000002213 -0.000003556 0.000005419 -0.000017737 -0.000002014 -0.000000118 -0.000015789 -0.000000446 -0.000013446 -0.000004756 0.000001919 0.000019115 -0.000004686 -0.000008054 0.000015210 0.000010986 0.000003908 0.000011505 0.000008876 -0.000005165 0.000001948 0.000000283 -0.000000287 0.000004912 0.000001850 0.000002443 0.000006053 0.000004754 0.000002129 0.000003238 -0.000000338 -0.000002302 -0.000000579 0.000002422 -0.000004446 0.000002627 -0.000001284 -0.000003463 -0.000003281 -0.000002063 0.000001938 -0.000008999 -0.000012510 -0.000002703 -0.000002638 0.000009687 0.000006723 0.000002686 0.000005061 0.000007659 -0.000002122 0.000013541 0.000011499 228.11739999999986 AuxInfo=1/0/N:13,14,16,17,11,10,9,15,8,12,6,7,2,3,4,5,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1,15.1,16.1/rA:29OOO1O1O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s5;s6;;s1s9;s2s8;s1s3s8;s9;s9;s7;s13s15;s14s15;s8;s10;s10;s11;s11;s13;s14;s16;s17;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000170772 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:13,14,16,17,11,10,9,15,8,12,6,7,2,3,4,5,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1,15.1,16.1/rA:29OOO1O1O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s5;s6;;s1s9;s2s8;s1s3s8;s9;s9;s7;s13s15;s14s15;s8;s10;s10;s11;s11;s13;s14;s16;s17;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21331.inp" -scrdir="/scratch/" chk=000170772-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 000170772 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000102 0.000031 0.027007 0.009270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.2156346848 194 456 194 63 63 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 0 228.11739999999986 AuxInfo=1/0/N:13,14,16,17,11,10,9,15,8,12,6,7,2,3,4,5,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1,15.1,16.1/rA:29OOO1O1O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s5;s6;;s1s9;s2s8;s1s3s8;s9;s9;s7;s13s15;s14s15;s8;s10;s10;s11;s11;s13;s14;s16;s17;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.797993 0.000000 2.332973 4.379713 0.000000 6.990307 7.088117 8.903693 0.000000 7.292588 8.002425 9.199107 2.281431 0.000000 3.670633 3.783830 2.758441 10.139692 10.818806 0.000000 6.459443 6.973257 8.382189 1.290507 1.291026 9.854303 0.000000 2.420549 2.534163 2.480874 8.874258 9.490612 1.457577 8.550345 0.000000 2.437543 4.299922 4.178170 5.028503 5.028056 6.025572 4.293157 4.807460 0.000000 1.496336 4.122617 2.767010 6.511387 6.506167 4.889647 5.804053 3.812041 1.511492 0.000000 2.856509 1.459435 3.598331 8.079717 9.025456 2.496096 7.964858 1.569560 4.817569 4.255890 0.000000 1.407091 3.170011 1.249225 8.242995 8.643185 2.424681 7.776786 1.528750 3.699317 2.470074 2.549692 0.000000 2.919590 3.876871 4.724959 4.182583 4.804857 6.142245 3.781734 4.929153 1.420075 2.548945 4.489352 4.097683 0.000000 3.626366 5.460233 5.298704 4.803035 4.181441 7.280197 3.780310 6.036134 1.417450 2.534848 6.124036 4.903371 2.449642 0.000000 5.016318 5.831866 6.914805 2.380986 2.380969 8.478487 1.485910 7.184939 2.807250 4.318244 6.732986 6.333043 2.424447 2.422589 0.000000 4.266278 4.775586 6.130708 2.776457 3.652969 7.453824 2.497434 6.212674 2.456049 3.842394 5.588727 5.483473 1.406912 2.832481 1.412292 0.000000 4.785784 6.146223 6.588591 3.650427 2.773435 8.427123 2.494915 7.134002 2.457454 3.835499 6.984512 6.117135 2.835698 1.408811 1.410458 2.469758 0.000000 2.674815 2.609793 3.137377 9.097307 9.563387 2.165219 8.703369 1.115473 5.036782 4.090197 2.159892 2.134585 5.293857 6.110427 7.357092 6.515673 7.205368 0.000000 2.114730 4.805003 3.046032 7.152852 6.822471 5.276595 6.299279 4.249067 2.179208 1.103541 4.960085 2.907065 3.463331 2.652661 4.839283 4.629712 4.057113 4.315349 0.000000 2.113764 4.677679 2.406727 6.932842 7.031460 4.842252 6.292882 4.023811 2.189028 1.106292 4.514193 2.557010 2.966077 3.207745 4.835929 4.264109 4.437519 4.538208 1.791205 0.000000 3.911997 2.053601 4.440364 8.883723 9.936111 2.632335 8.854715 2.170325 5.894588 5.340965 1.101394 3.472254 5.505512 7.179833 7.688288 6.518813 7.998646 2.559542 5.997400 5.589779 0.000000 3.060875 2.146502 3.543412 7.807080 8.898020 2.817195 7.773982 2.199470 4.726054 4.231728 1.110614 2.725818 4.222288 6.114416 6.562844 5.311182 6.925898 3.075515 5.094904 4.260130 1.791488 0.000000 2.697342 3.251170 4.298108 4.839210 5.774246 5.401589 4.661692 4.282007 2.182544 2.760666 3.662635 3.622934 1.094931 3.442607 3.418588 2.167004 3.930623 4.807807 3.816473 2.979701 4.650921 3.240114 0.000000 3.933805 6.063421 5.357096 5.772266 4.836937 7.501544 4.659853 6.313037 2.180646 2.738811 6.646941 5.098308 3.443621 1.095722 3.416681 3.928166 2.167741 6.292397 2.400775 3.399647 7.700030 6.723808 4.349749 0.000000 4.965622 4.962433 6.774516 2.431241 3.974800 7.828691 2.693478 6.639047 3.457473 4.736785 5.781788 6.082269 2.190407 3.925083 2.170111 1.092971 3.448848 7.003416 5.606512 5.072107 6.607490 5.412222 2.523499 5.020730 0.000000 5.735503 7.132451 7.490021 3.971523 2.426973 9.401388 2.690540 8.101332 3.458742 4.726280 8.012567 7.062351 3.928242 2.193384 2.168691 3.449268 1.092915 8.101089 4.764237 5.326364 9.018277 7.996617 5.023148 2.525325 4.333008 0.000000 3.847939 4.556521 2.290209 10.460449 11.038773 1.021301 10.111042 2.115048 6.104942 4.828998 3.291232 2.456186 6.352424 7.328387 8.693309 7.717720 8.548144 2.843182 5.142695 4.597299 3.580341 3.397207 5.658251 7.464413 8.160099 9.500899 0.000000 4.485353 4.211423 3.689377 10.909994 11.606504 1.017848 10.645567 2.120933 6.888059 5.773997 2.996741 3.317239 6.995056 8.108895 9.292073 8.271468 9.243963 2.431920 6.087797 5.806001 2.776427 3.493077 6.256060 8.304715 8.615324 10.202129 1.729412 0.000000 2.025460 0.993766 3.979463 6.484465 7.213548 4.040553 6.234582 2.644251 3.338341 3.230110 2.003873 2.780895 3.055000 4.475520 5.009129 4.041957 5.213283 2.706306 3.912420 3.894480 2.872635 2.489476 2.600209 5.070467 4.404117 6.196850 4.652088 4.616381 0.000000 C10H12N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:13,14,16,17,11,10,9,15,8,12,6,7,2,3,4,5,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1,15.1,16.1/rA:29OOO1O1O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s5;s6;;s1s9;s2s8;s1s3s8;s9;s9;s7;s13s15;s14s15;s8;s10;s10;s11;s11;s13;s14;s16;s17;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1584722 0.1793513 0.1618492 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= 8001 NPrTT= 41434 LenC2= 6869 LenP2D= 22607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.23D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -872.285280519680 -872.341719438228 -0.056438918548 -870.108413438340 2.233305999888 -872.427396922064 -2.318983483724 -872.668837821682 -0.241440899618 -872.558696720682 0.110141101000 -872.595175626102 -0.036478905420 -872.718176458806 -0.123000832703 -872.728881862864 -0.010705404058 -872.733059752434 -0.004177889570 -872.733236329901 -0.000176577466 -872.733254137534 -0.000017807633 -872.733256404127 -0.000002266594 -872.733259829537 -0.000003425410 -872.733257653573 0.000002175964 -872.733260654992 -0.000003001420 -872.733260782319 -0.000000127327 -872.733260779791 0.000000002528 -872.733260849122 -0.000000069331 -872.733260853614 -0.000000004492 -872.733260853983 -0.000000000369 -872.733260854035 -0.000000000051 -872.733260854043 -0.000000000008 -872.733260854 23 8.688435398650e+02 -4.360216659080e+03 1.459424223676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614092. 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= 18915 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= 9.17D-15 1.11D-09 XBig12= 4.75D+02 1.20D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.17D-15 1.11D-09 XBig12= 3.40D+02 3.63D+00. 87 vectors produced by pass 2 Test12= 9.17D-15 1.11D-09 XBig12= 1.14D+00 8.90D-02. 87 vectors produced by pass 3 Test12= 9.17D-15 1.11D-09 XBig12= 9.11D-04 3.51D-03. 72 vectors produced by pass 4 Test12= 9.17D-15 1.11D-09 XBig12= 1.31D-07 3.42D-05. 10 vectors produced by pass 5 Test12= 9.17D-15 1.11D-09 XBig12= 1.30D-11 6.85D-07. 3 vectors produced by pass 6 Test12= 9.17D-15 1.11D-09 XBig12= 4.84D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.146 -8.600 136.743 -13.552 -13.728 86.234 368.706 -16.756 309.452 -49.008 -56.151 171.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1579.500S Wed Sep 6 00:47:54 2017 -18.84388 -18.80926 -18.80909 -18.79597 -18.75620 -14.21989 -13.98872 -10.05826 -9.99464 -9.98934 -9.96791 -9.96531 -9.95341 -9.95221 -9.95176 -9.95129 -9.94915 -1.11858 -1.04158 -0.96681 -0.96343 -0.92732 -0.83432 -0.82488 -0.77089 -0.72266 -0.71350 -0.67667 -0.63331 -0.59936 -0.59262 -0.55336 -0.53682 -0.51038 -0.49824 -0.47893 -0.47736 -0.46975 -0.46620 -0.44849 -0.44196 -0.43440 -0.42829 -0.42212 -0.41708 -0.39824 -0.39487 -0.38129 -0.36716 -0.36189 -0.35322 -0.34671 -0.34233 -0.29813 -0.27900 -0.27758 -0.27437 -0.26949 -0.26513 -0.25804 -0.24702 -0.22568 -0.19175 -0.14823 -0.08161 -0.07627 -0.06756 0.01548 0.04108 0.04565 0.06016 0.06971 0.07942 0.08859 0.10186 0.10947 0.11947 0.12320 0.13012 0.13580 0.14013 0.14236 0.14601 0.15247 0.15830 0.17435 0.18276 0.18667 0.19428 0.20411 0.21018 0.22084 0.23265 0.25098 0.26106 0.26563 0.27507 0.28729 0.29499 0.30597 0.30761 0.31770 0.31998 0.32537 0.33714 0.35050 0.35181 0.36045 0.36445 0.37405 0.37451 0.38156 0.39258 0.39427 0.40710 0.41859 0.44024 0.45093 0.46695 0.47523 0.47957 0.49663 0.50280 0.52888 0.53186 0.53569 0.55557 0.57977 0.59389 0.60777 0.62471 0.63949 0.65010 0.65444 0.66703 0.67269 0.68441 0.70335 0.72731 0.72803 0.76161 0.79194 0.80173 0.81829 0.82811 0.84702 0.87487 0.88326 0.89092 0.90309 0.92053 0.93400 0.93696 0.96197 0.98241 1.00685 1.01240 1.03533 1.04028 1.07546 1.09930 1.10320 1.16449 1.17775 1.19461 1.20639 1.25819 1.28710 1.33638 1.37049 1.38856 1.43308 1.53569 1.62061 1.64579 1.71097 1.73348 22.25554 22.36015 22.48510 22.52698 22.53364 22.55382 22.60163 22.60873 22.68313 22.73750 31.33215 31.46179 41.43968 41.46541 41.49564 41.50588 41.54466 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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.316064 -0.446907 -0.235198 -0.201270 -0.204144 -0.653287 0.028983 -0.190941 0.494696 -0.404547 -0.315350 0.268462 -0.352375 -0.414036 0.380164 -0.350623 -0.349186 0.256922 0.241292 0.264553 0.230689 0.193201 0.262048 0.248657 0.292248 0.290524 0.319964 0.288858 0.372667 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 O O O O O N N C C C C C C C C C C -0.316064 -0.074241 -0.235198 -0.201270 -0.204144 -0.044465 0.028983 0.065981 0.494696 0.101298 0.108540 0.268462 -0.090327 -0.165379 0.380164 -0.058375 -0.058662 0.00000 1.69165848e+00 -1.42624871e+00 1.57258921e-01 2.19145879e+02 -8.59966852e+00 1.36743453e+02 -1.35517623e+01 -1.37282292e+01 8.62342005e+01 -3.5367 -0.0010 -0.0007 -0.0006 4.1845 9.8355 15.6690 20.8770 33.8670 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 15.6269 20.8455 33.8577 54.4185 66.2015 97.2159 132.0915 152.4408 178.2615 193.1540 201.2593 233.4292 275.3195 304.7585 324.6104 340.1900 379.3160 408.0587 420.3297 475.0342 484.9955 501.3198 503.0968 535.6451 603.0413 627.1201 634.0534 668.9283 700.2340 726.7704 762.2914 808.7078 840.0041 856.0149 861.2151 908.8646 949.8948 979.8578 988.7083 995.9310 1002.0952 1007.3446 1025.4107 1092.5096 1098.6018 1114.1294 1116.9655 1158.4621 1182.7135 1186.6169 1199.3021 1220.9710 1225.0655 1268.3891 1298.6132 1311.4704 1338.3573 1360.3879 1373.5527 1380.2738 1403.6132 1422.5614 1470.4449 1473.9260 1485.3268 1599.6798 1605.3166 1613.9178 1658.1025 2913.3402 2968.3821 3006.4822 3073.1287 3093.5527 3141.7073 3153.0337 3184.3903 3186.6337 3508.8775 3516.5690 3660.9106 5.3898 6.1301 7.4101 7.0353 6.7732 6.2199 5.6139 3.1934 3.5495 1.4194 3.4009 4.6002 5.3100 3.8612 4.1927 3.6290 7.4461 2.8325 4.9601 1.9874 1.7130 1.3280 4.0783 4.2373 5.3534 6.8875 5.3413 4.7140 4.0772 4.0434 6.0343 5.7535 2.3411 1.4091 1.8946 4.7319 2.0393 1.5001 4.8251 1.5202 1.5801 2.7353 3.7110 3.2551 4.1410 1.2988 1.3882 1.1618 1.3503 2.3957 1.1336 3.8633 2.8993 1.2567 1.2901 1.2375 1.5512 1.9721 3.6593 1.3113 6.6990 3.1948 1.0843 1.1314 2.3325 6.5907 1.6241 5.5834 2.9198 1.0804 1.0697 1.0586 1.1052 1.0965 1.0909 1.0904 1.0946 1.0957 1.0652 1.0462 1.1003 0.0008 0.0016 0.0050 0.0123 0.0175 0.0346 0.0577 0.0437 0.0665 0.0312 0.0812 0.1477 0.2371 0.2113 0.2603 0.2474 0.6312 0.2779 0.5163 0.2642 0.2374 0.1966 0.6082 0.7163 1.1470 1.5959 1.2652 1.2428 1.1779 1.2583 2.0660 2.2170 0.9733 0.6084 0.8279 2.3030 1.0841 0.8486 2.7790 0.8884 0.9349 1.6353 2.2990 2.2891 2.9446 0.9499 1.0204 0.9186 1.1128 1.9874 0.9607 3.3933 2.5636 1.1912 1.2818 1.2540 1.6371 2.1504 4.0677 1.4719 7.7760 3.8092 1.3813 1.4482 3.0319 9.9369 2.4660 8.5686 4.7296 5.4027 5.5532 5.6375 6.1496 6.1826 6.3442 6.3868 6.5395 6.5557 7.7271 7.6225 8.6886 0.7231 0.3836 0.7304 3.4250 0.2499 1.6095 3.7926 6.8723 1.5690 22.5257 1.8267 3.0402 1.8574 4.5723 9.6267 5.3163 9.8681 3.2605 10.6129 74.9540 160.2424 190.8032 24.7559 4.4119 8.4462 0.9012 1.8062 23.4310 6.2823 11.5956 33.3075 20.4249 47.7074 2.4647 26.5482 38.4903 15.3095 12.3839 43.0652 0.1242 0.4520 10.5906 9.8131 9.4253 491.8594 30.5307 83.5094 3.3731 66.2400 10.4823 11.2119 214.3704 26.3366 13.5697 0.6122 0.9031 3.9207 30.0228 101.7186 20.3567 2.3083 47.2567 5.8525 20.9969 1.6444 16.3168 241.5652 13.9844 80.8923 21.3518 71.0754 15.3558 14.8500 34.4280 8.4676 6.4576 0.1416 5.0605 49.3631 12.4053 24.7627 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.04 0.11 0.02 -0.06 0.19 -0.07 0.04 -0.11 0.07 0.02 -0.09 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