Gaussian 09 GINC-KIMIK2035 CBGUSER 000138263 EM64L-G09RevD.01 12-Jul-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 166.11249999999995 0 1 AuxInfo=1/0/N:12,11,10,7,9,8,13,4,6,5,3,2,1/CRV:3.3,4.3,5.3,7.2,8.3,9.3,10.3,11.1/rA:24OON1C3C3C3C3CC3C3CCC2HHHHHHHHHHH/rB:;;;s1s4;s2s5;s4;s4;s6;s7s9;s1;s2;s3s8;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4241.inp" -scrdir="/scratch/" chk=000138263.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 000138263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 5 11 6 12 13 5 7 8 6 9 10 14 13 15 16 10 17 18 19 20 21 22 23 24 1.3637 1.4256 1.362 1.4262 1.1604 1.3949 1.3949 1.4931 1.395 1.395 1.3948 1.0868 1.4733 1.0977 1.0968 1.395 1.0866 1.086 1.0934 1.0958 1.094 1.0945 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 7 1 1 4 2 2 5 4 4 10 4 4 4 13 13 15 6 6 10 7 7 9 1 1 1 19 19 20 2 2 2 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 7 8 8 4 6 6 5 9 9 10 14 14 13 15 16 15 16 16 10 17 17 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 116.981 117.0363 120.0059 120.7616 119.2325 120.1903 119.8087 120.001 120.5894 119.4206 119.9899 119.9961 120.8238 119.1801 112.5147 109.5914 110.5756 109.2201 109.8453 104.801 120.0014 120.3998 119.5989 120.0057 120.0075 119.9868 110.0696 112.2752 107.8901 110.3894 107.9677 108.1018 110.658 110.4781 108.2466 110.087 108.6333 108.6739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 3 3 13 13 8 8 11 11 -1 -2 179.7876 estimate D2E/DX2|estimate D2E/DX2 179.7059 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 11 11 5 5 5 12 12 6 6 6 7 7 8 8 5 5 8 8 5 5 5 7 7 7 1 1 4 4 2 2 5 5 4 4 14 14 6 6 17 17 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 5 5 11 11 11 6 6 12 12 12 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 4 6 19 20 21 5 9 22 23 24 1 6 1 6 10 14 10 14 13 15 16 13 15 16 2 9 2 9 10 17 10 17 9 18 9 18 7 18 7 18 119.9992 -60.0237 97.0591 -26.3414 -145.3571 -89.9989 89.9681 60.1569 -62.025 179.0937 179.9818 0.0047 -0.0439 179.979 -0.0104 179.9028 -179.9851 -0.0719 -89.9756 148.3031 33.2635 89.9989 -31.7224 -146.762 -0.0055 -179.9723 179.9717 0.0048 -179.976 0.0842 -0.0087 -179.9485 0.0065 179.9679 -179.9082 0.0532 0.0031 -179.9584 179.9434 -0.0181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4791 LenP2D= 16695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.72D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00763 0.01207 0.01328 0.01585 0.01874 0.02155 0.02157 0.02160 0.02176 0.02209 0.02307 0.02470 0.04165 0.06774 0.07376 0.08019 0.09336 0.10140 0.10260 0.10797 0.10906 0.14614 0.15519 0.15904 0.15990 0.16000 0.16004 0.16043 0.16096 0.16203 0.16347 0.16374 0.21460 0.22135 0.23051 0.23611 0.24425 0.24815 0.25362 0.26378 0.32562 0.33623 0.33972 0.34090 0.34230 0.34267 0.34311 0.34440 0.34490 0.34811 0.35189 0.35246 0.35338 0.35413 0.37914 0.41993 0.42889 0.43786 0.46376 0.46725 0.48204 0.49224 0.51257 0.54381 1.27520 RFO step: Lambda=-2.05978177D-07. 1 2 3 0.00160305 0.00000195 0.00000000 0.00000122 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.67045 2.81334 2.67001 2.80184 2.25483 2.68103 2.67160 2.88965 2.69106 2.66795 2.67138 2.07097 2.79198 2.08851 2.08926 2.66714 2.06836 2.06880 2.08648 2.08716 2.07906 2.08718 2.09082 2.07945 2.00708 2.00757 2.08479 2.07961 2.11876 2.05779 2.12925 2.09508 2.12741 2.06275 2.09196 2.10218 2.08536 2.09552 1.96511 1.92095 1.92386 1.89374 1.87634 1.88137 2.09507 2.06370 2.12437 2.09606 2.09485 2.09222 1.92938 1.91356 1.83545 1.93031 1.93433 1.91864 1.93873 1.91887 1.83827 1.91815 1.93045 1.91806 3.13177 3.13201 2.04325 -1.14790 0.98100 -1.15155 3.06964 -1.11675 2.07467 1.00137 -1.12563 3.09201 3.12647 0.03343 -0.02253 -3.11557 0.00720 3.13220 -3.12682 -0.00181 -1.22981 2.93817 0.86523 1.90422 -0.21098 -2.28392 0.04741 3.13836 3.13841 -0.05383 3.12623 -0.02494 0.03341 -3.11776 -0.02767 3.12508 3.13061 0.00017 0.00714 3.13760 -3.12453 0.00593 -0.00019 -0.00015 0.00004 -0.00002 0.00016 0.00009 -0.00001 0.00002 0.00003 0.00003 0.00005 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00013 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00032 -0.00007 0.00013 0.00005 0.00003 0.00007 0.00001 -0.00005 0.00002 0.00002 0.00007 0.00001 0.00002 0.00004 0.00006 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00006 0.00003 -0.00001 0.00004 0.00044 -0.00012 0.00006 -0.00003 -0.00003 -0.00007 0.00017 -0.00010 -0.00023 0.00016 0.00008 0.00001 0.00004 -0.00004 0.00000 0.00003 0.00019 0.00009 -0.00009 -0.00023 0.00001 0.00009 -0.00010 -0.00005 0.00004 0.00001 0.00001 -0.00014 0.00008 0.00017 -0.00005 -0.00008 -0.00003 0.00003 0.00007 0.00011 -0.00017 -0.00001 0.00092 0.00004 0.00110 0.00105 -0.00142 -0.00155 -0.00143 -0.00101 -0.00124 0.00011 -0.00003 -0.00007 -0.00017 -0.00012 -0.00026 -0.00021 -0.00019 0.00009 -0.00010 0.00019 0.00191 0.00178 0.00193 0.00182 0.00168 0.00183 0.00005 0.00029 -0.00001 0.00023 0.00019 0.00018 -0.00003 -0.00004 0.00039 0.00002 0.00010 -0.00027 -0.00027 0.00010 -0.00027 0.00010 -0.00030 -0.00024 0.00008 -0.00005 0.00002 0.00011 -0.00007 0.00002 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00043 -0.00013 0.00004 0.00000 -0.00003 -0.00009 0.00019 -0.00012 0.00002 -0.00010 0.00007 0.00001 -0.00001 -0.00001 0.00009 -0.00003 0.00006 -0.00014 0.00003 -0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00002 0.00016 0.00005 -0.00002 -0.00010 0.00000 -0.00009 0.00006 0.00003 -0.00011 -0.00008 0.00004 0.00006 -0.00032 -0.00008 0.00137 0.00088 -0.00069 -0.00071 -0.00062 -0.00053 -0.00046 0.00043 0.00047 0.00045 -0.00042 0.00005 -0.00019 0.00029 0.00057 0.00005 0.00033 -0.00019 0.00122 0.00135 0.00136 0.00146 0.00159 0.00160 0.00017 0.00010 -0.00033 -0.00040 0.00006 0.00009 0.00012 0.00015 -0.00085 -0.00029 -0.00033 0.00023 0.00050 -0.00006 0.00048 -0.00009 -0.00062 -0.00031 0.00021 0.00001 0.00005 0.00019 -0.00006 -0.00003 0.00005 -0.00002 0.00008 0.00001 0.00003 0.00002 0.00009 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00005 0.00000 0.00002 0.00087 -0.00025 0.00010 -0.00003 -0.00007 -0.00016 0.00036 -0.00023 -0.00021 0.00007 0.00015 0.00003 0.00002 -0.00005 0.00009 0.00000 0.00025 -0.00004 -0.00006 -0.00026 0.00000 0.00006 -0.00006 -0.00006 0.00004 0.00003 0.00018 -0.00008 0.00005 0.00007 -0.00006 -0.00016 0.00003 0.00005 -0.00004 0.00003 -0.00012 0.00005 0.00060 -0.00004 0.00248 0.00192 -0.00211 -0.00225 -0.00205 -0.00153 -0.00170 0.00054 0.00044 0.00038 -0.00059 -0.00006 -0.00045 0.00008 0.00038 0.00014 0.00023 0.00000 0.00313 0.00313 0.00329 0.00328 0.00327 0.00344 0.00022 0.00039 -0.00034 -0.00017 0.00025 0.00026 0.00009 0.00011 -0.00046 -0.00027 -0.00023 -0.00004 0.00023 0.00004 0.00021 0.00002 2.66983 2.81303 2.67022 2.80185 2.25488 2.68122 2.67155 2.88962 2.69111 2.66793 2.67146 2.07097 2.79202 2.08853 2.08934 2.66714 2.06838 2.06880 2.08648 2.08718 2.07909 2.08722 2.09082 2.07947 2.00795 2.00731 2.08489 2.07958 2.11870 2.05764 2.12961 2.09486 2.12720 2.06281 2.09211 2.10221 2.08538 2.09547 1.96520 1.92095 1.92410 1.89370 1.87628 1.88111 2.09507 2.06376 2.12431 2.09600 2.09489 2.09225 1.92956 1.91347 1.83551 1.93038 1.93428 1.91847 1.93876 1.91892 1.83822 1.91818 1.93033 1.91810 3.13237 3.13197 2.04572 -1.14598 0.97889 -1.15380 3.06759 -1.11828 2.07297 1.00191 -1.12519 3.09239 3.12589 0.03337 -0.02297 -3.11549 0.00758 3.13235 -3.12658 -0.00181 -1.22668 2.94130 0.86852 1.90750 -0.20770 -2.28048 0.04763 3.13875 3.13807 -0.05400 3.12648 -0.02468 0.03351 -3.11765 -0.02813 3.12480 3.13038 0.00013 0.00737 3.13764 -3.12432 0.00594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000035 0.005525 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.888691e-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 1 1 2 2 3 4 4 4 5 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 5 11 6 12 13 5 7 8 6 9 10 14 13 15 16 10 17 18 19 20 21 22 23 24 1.4131 1.4888 1.4129 1.4827 1.1932 1.4187 1.4138 1.5291 1.424 1.4118 1.4136 1.0959 1.4775 1.1052 1.1056 1.4114 1.0945 1.0948 1.1041 1.1045 1.1002 1.1045 1.1064 1.1004 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 5 6 5 5 7 1 1 4 2 2 5 4 4 10 4 4 4 13 13 15 6 6 10 7 7 9 1 1 1 19 19 20 2 2 2 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 7 8 8 4 6 6 5 9 9 10 14 14 13 15 16 15 16 16 10 17 17 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 114.997 115.0251 119.4497 119.1528 121.3961 117.9028 121.997 120.0393 121.8917 118.1867 119.8603 120.4463 119.4822 120.0647 112.5925 110.0625 110.2289 108.5032 107.5061 107.7943 120.0388 118.2415 121.7173 120.0954 120.0263 119.8753 110.5454 109.6389 105.1637 110.5987 110.8292 109.9298 111.0808 109.943 105.3248 109.9017 110.6069 109.8965 -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 A39 3 13 8 11 -1 179.437 -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 11 11 5 5 5 12 12 6 6 6 7 7 8 8 5 5 8 8 5 5 5 7 7 7 1 1 4 4 2 2 5 5 4 4 14 14 6 6 17 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 5 5 11 11 11 6 6 12 12 12 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 4 6 19 20 21 5 9 22 23 24 1 6 1 6 10 14 10 14 13 15 16 13 15 16 2 9 2 9 10 17 10 17 9 18 9 18 7 18 7 117.0696 -65.7699 56.2071 -65.9788 175.8773 -63.9848 118.87 57.3744 -64.4938 177.159 179.1338 1.9154 -1.2906 -178.5089 0.4124 179.462 -179.1534 -0.1038 -70.4632 168.3449 49.574 109.104 -12.088 -130.8589 2.7161 179.8147 179.8174 -3.0841 179.1196 -1.4291 1.9145 -178.6343 -1.5852 179.0537 179.3708 0.0097 0.4091 179.7712 -179.0225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:12,11,10,7,9,8,13,4,6,5,3,2,1/CRV:3.3,4.3,5.3,7.2,8.3,9.3,10.3,11.1/rA:24OON1C3C3C3C3CC3C3CCC2HHHHHHHHHHH/rB:;;;s1s4;s2s5;s4;s4;s6;s7s9;s1;s2;s3s8;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766058 0.000000 4.257849 6.295583 0.000000 2.391319 3.664201 3.486840 0.000000 1.363667 2.394806 4.202383 1.394890 0.000000 2.386852 1.362033 5.339543 2.416158 1.395036 0.000000 3.662602 4.151994 4.183824 1.394912 2.416111 2.790009 0.000000 2.846223 4.905883 2.633775 1.493093 2.511077 3.789865 2.491853 0.000000 3.659641 2.380692 5.818683 2.789774 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3.111281 5.496258 1.193206 2.501400 3.168224 4.485526 3.524437 1.477455 5.114702 4.722806 3.578524 6.077698 0.000000 4.597610 5.335219 4.671006 2.173646 3.437931 3.922887 1.095908 2.772056 3.440631 2.179818 5.584867 6.131500 3.709651 0.000000 3.902569 5.896754 3.201200 2.172369 3.448072 4.626499 2.660593 1.105193 4.868598 4.068390 4.944808 6.365385 2.107305 2.413787 0.000000 2.648477 5.138419 3.185287 2.174785 2.778050 4.138777 3.343926 1.105587 4.854717 4.539281 3.829648 5.280330 2.094733 3.629214 1.786223 0.000000 4.634664 2.612433 6.916355 3.932187 3.434960 2.157231 3.450591 5.460981 1.094531 2.194157 5.148259 3.689687 6.173868 4.360390 5.948316 5.923356 0.000000 5.334937 4.596681 6.441439 3.444540 3.922397 3.436454 2.178459 4.743461 2.174820 1.094763 6.133019 5.595868 5.595292 2.510473 4.758676 5.468003 2.532205 0.000000 2.142247 2.442345 4.689522 3.967415 2.711827 2.847004 4.964777 4.641504 4.124296 5.025493 1.104116 2.972572 4.482700 5.948513 5.708496 4.700540 4.647610 6.037577 0.000000 2.131088 3.817678 2.961994 3.479194 2.770411 3.561882 4.613499 3.663214 4.666609 5.103942 1.104479 4.462046 3.021425 5.380684 4.698401 3.879822 5.445892 6.116124 1.815770 0.000000 2.069711 3.908692 4.161369 4.332823 3.333983 4.066565 5.626345 4.416296 5.421794 6.077403 1.100193 3.933610 4.070577 6.468205 5.514895 4.164063 6.127802 7.155569 1.814767 1.805187 0.000000 2.406483 2.143883 6.164449 4.132391 2.840379 2.723427 5.042117 4.919414 3.988100 4.990382 2.947163 1.104486 5.489041 6.056999 5.870883 4.564165 4.419747 5.979539 2.717105 3.987034 3.172331 0.000000 3.756471 2.131087 7.392020 4.636579 3.520384 2.759442 5.087198 5.747974 3.493915 4.619680 4.446293 1.106415 6.580388 6.101635 6.520439 5.530061 3.570463 5.400071 4.006394 5.361772 4.889262 1.809976 0.000000 3.900450 2.066781 7.498854 5.424363 4.060383 3.331961 6.075478 6.451589 4.332218 5.626665 3.963817 1.100398 6.930522 7.155628 7.390524 6.255254 4.325000 6.470282 3.231461 4.939286 4.246471 1.812809 1.806575 0.000000 1.1179516 0.6769766 0.4711363 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= 149 149 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4789 LenP2D= 16696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.32D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.839393758132 -591.865966202412 -0.026572444280 -591.950962346584 -0.084996144173 -591.702638062937 0.248324283647 -592.001650074075 -0.299012011138 -592.020630884042 -0.018980809966 -592.021020773038 -0.000389888997 -592.021078804507 -0.000058031469 -592.021080976220 -0.000002171713 -592.021106556707 -0.000025580486 -592.021106480172 0.000000076535 -592.021106702165 -0.000000221994 -592.021106772961 -0.000000070796 -592.021106789216 -0.000000016255 -592.021106789676 -0.000000000460 -592.021106789714 -0.000000000038 -592.021106789703 0.000000000010 -592.021106790 17 5.900671611791e+02 -2.921350249960e+03 9.691912847810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44724742e+00 4.23490172e-01 -9.99262180e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014899973 -0.010472150 -0.028297613 -0.012603702 -0.023207441 0.028931948 0.046248539 -0.019853615 0.053290428 0.006654155 0.005420076 -0.002727631 -0.001254458 0.006835856 0.004069435 0.000379277 0.023579909 -0.001008257 0.000542370 0.008844985 -0.000682656 0.012262423 -0.005985141 -0.007769197 -0.005636589 0.009045704 0.003584333 -0.001225531 0.010711787 0.003225668 -0.003246352 -0.022507028 0.014102938 -0.010590160 -0.004235629 -0.012373085 -0.044075277 0.017383012 -0.054263568 0.006007122 0.001830195 -0.001687430 0.004835780 0.004785696 -0.000173024 0.000020548 -0.007683838 0.000509294 -0.006324093 -0.001154855 0.002348291 -0.000751974 0.005970169 0.001499343 -0.007121480 -0.000745447 0.004250899 -0.000797883 0.003301518 0.005378039 0.005644284 -0.003886407 -0.002821254 0.002949798 -0.002169819 -0.008756108 -0.004197415 0.007380973 -0.004641597 -0.002619355 -0.003188511 0.004010804 0.054263568 0.014965205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -592.038205455304 -592.038232778077 -0.000027322774 -592.038231092280 0.000001685797 -592.038233157604 -0.000002065324 -592.038233185135 -0.000000027531 -592.038233225804 -0.000000040669 -592.038233226985 -0.000000001181 -592.038233227044 -0.000000000059 -592.038233227040 0.000000000004 -592.038233227 9 5.890902383951e+02 -2.906088100777e+03 9.622539213329e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790448 -18.788434 -14.012644 -9.970915 -9.970177 -9.952816 -9.950216 -9.946236 -9.942244 -9.936768 -9.918930 -9.918021 -9.916431 -0.972149 -0.951704 -0.836499 -0.791846 -0.733695 -0.690295 -0.669491 -0.635955 -0.620047 -0.555011 -0.544804 -0.483187 -0.468432 -0.457166 -0.448604 -0.422080 -0.415960 -0.409632 -0.400540 -0.398019 -0.383537 -0.379477 -0.351785 -0.342615 -0.331146 -0.308719 -0.302505 -0.294419 -0.290768 -0.287093 -0.260238 -0.237498 -0.217717 -0.209876 -0.051691 -0.047195 -0.008328 -0.005812 0.021895 0.048649 0.072840 0.086665 0.098841 0.106975 0.119058 0.128896 0.134493 0.143504 0.153327 0.157457 0.161782 0.165123 0.171647 0.173728 0.181624 0.184199 0.198544 0.222353 0.228799 0.235677 0.249874 0.253166 0.272870 0.284071 0.288719 0.294434 0.306274 0.320543 0.328975 0.341178 0.343600 0.354024 0.361194 0.374813 0.387952 0.395832 0.403146 0.410106 0.422239 0.437910 0.443296 0.473829 0.490018 0.492239 0.509046 0.518464 0.532428 0.547727 0.581791 0.604483 0.613949 0.617667 0.631823 0.645845 0.688846 0.710934 0.764104 0.804559 0.820816 0.837412 0.872939 0.878006 0.889507 0.910266 0.928340 0.945309 0.965215 0.973190 1.001404 1.035264 1.066180 1.081889 1.108916 1.116761 1.132341 1.137431 1.154598 1.168942 1.196268 1.212761 1.240748 1.317796 1.343142 1.434849 1.720190 1.743277 22.265508 22.493164 22.511305 22.533515 22.550645 22.570530 22.626478 22.651083 22.670814 22.773252 31.494014 41.543794 41.558219 29.117571 29.117522 22.047816 15.955059 15.955603 15.956358 15.949837 15.958550 15.958303 15.954766 15.954910 15.955862 15.954536 2.430237 2.617847 2.201175 1.579558 1.561187 1.714877 1.643238 1.629484 1.654249 1.563174 1.595695 1.454027 1.393353 1.588866 1.340351 1.379876 1.265919 1.128060 1.341827 1.253400 1.217131 1.280188 1.291243 1.379502 1.286975 1.821468 1.937856 1.748859 1.490092 1.506771 1.988338 1.647306 1.993367 1.782933 1.533098 1.603222 1.789057 1.750241 1.933548 1.933126 1.715868 1.449133 1.517139 1.355950 1.334706 1.193246 1.390121 1.312785 1.040678 1.370310 1.315819 1.517225 1.652955 1.095448 1.443368 1.591587 1.590870 1.228813 1.309790 1.433018 1.668523 1.397684 1.326707 1.490636 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0.12311 0.29444 0.32237 0.09866 0.01237 -0.07386 0.10316 -0.10057 -0.01435 -0.50284 0.13095 0.02874 1.07203 1.12953 -0.58522 0.23009 0.37065 0.34313 -0.11475 0.14559 0.02596 -0.70480 1.45798 0.26702 0.64867 -0.37525 0.96583 -0.41736 -0.79384 0.30342 0.60657 -0.26200 -0.08416 0.18393 -0.12379 0.16871 0.34223 -0.05021 0.00999 -0.12434 -0.05400 -0.01456 0.01667 0.00409 0.02301 -0.02592 0.02393 0.00167 0.02316 0.03939 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 N 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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13232 0.85944 0.93839 0.91876 1.35650 0.96427 1.10695 0.48013 0.18639 0.36696 1.13233 0.85941 0.94071 0.91672 1.12197 1.20365 1.09961 0.31608 0.35990 0.35301 1.16043 0.82963 0.95128 0.75397 0.88005 0.90321 0.92938 0.21391 0.20879 0.20310 1.17438 0.81393 0.75313 0.40671 0.85880 0.91877 0.81066 -0.12754 -0.15542 0.17569 1.17440 0.81384 0.76374 0.35881 0.92561 0.77202 0.84676 0.05463 0.01863 0.19343 1.17442 0.81393 0.76684 0.33256 0.81386 0.88410 0.84123 0.03472 -0.07543 0.18473 1.17438 0.81406 0.75113 0.55534 0.91534 0.90825 0.79280 0.17248 0.09547 0.23293 1.17419 0.81420 0.72419 0.71275 0.88787 0.92582 0.89749 0.10922 0.16176 0.15653 1.17438 0.81405 0.75214 0.56169 0.92664 0.89630 0.79498 0.13666 0.06681 0.23526 1.17440 0.81416 0.75431 0.52293 0.89068 0.93484 0.78373 -0.01342 0.13894 0.21317 1.17438 0.81429 0.74712 0.70462 0.98488 0.83991 0.80007 0.19424 0.14165 0.12562 1.17438 0.81432 0.74679 0.69708 0.92578 0.91049 0.78988 0.17314 0.17984 0.11754 1.17469 0.81380 0.78973 0.32524 0.81526 0.82726 0.85013 0.18798 0.17465 0.16020 0.51545 0.24602 0.50509 0.24802 0.50057 0.22309 0.51079 0.23438 0.51507 0.25260 0.51000 0.23760 0.51133 0.23804 0.51386 0.25548 0.50969 0.23560 0.51272 0.26419 0.51381 0.25362 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 O O N C C C C C C C C C C H H H H H H H H H H H -0.310095 -0.303398 -0.033763 0.370883 0.078125 0.229045 -0.412180 -0.564016 -0.358928 -0.213734 -0.526770 -0.529242 -0.118917 0.238533 0.246892 0.276341 0.254822 0.232331 0.252401 0.250633 0.230655 0.254716 0.223092 0.232576 0.00000 -1.00900835e+00 6.01940304e-01 -9.35167331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5646 1.5300 -2.3770 3.8168 -81.2104 -68.7209 -77.9698 9.9834 -4.5459 1.3045 -5.2434 7.2461 -2.0028 9.9834 -4.5459 1.3045 -32.9189 14.8850 -2.0482 -8.8140 27.1080 -36.3178 10.3397 1.1323 7.9091 -0.9831 -1934.9840 -1019.0273 -254.7002 172.9350 -16.4054 65.8487 14.2559 14.0585 0.3299 -498.0641 -357.2359 -242.7492 37.3081 -18.7931 16.4422 0 -592.0382332 6.569E-9 6.323E-5 -3.8983061,5.3873038,-1.4889977,7.4223767,-3.3797416,0.969836 C01 [X(C10H11N1O2)] -1.0090083 0.6019403 -0.9351673 @ 0.000002083 0.000112196 0.000222684 -0.000036137 -0.000040107 -0.000004757 0.000076602 -0.000095579 0.000111320 0.000037703 0.000107246 0.000003658 -0.000028488 -0.000300684 -0.000058645 0.000018502 0.000055711 0.000001861 0.000031621 -0.000033386 -0.000053784 -0.000026506 -0.000001029 0.000012474 0.000006668 0.000028783 -0.000008296 -0.000034630 0.000013140 0.000025842 -0.000011275 0.000096078 -0.000198663 0.000002895 0.000017495 0.000032237 -0.000064176 0.000076907 -0.000099200 0.000006078 0.000003117 -0.000010389 0.000018421 -0.000001675 0.000005191 0.000011376 -0.000013453 -0.000024915 -0.000009514 0.000002643 -0.000002654 0.000002870 0.000006677 -0.000001044 -0.000014497 -0.000004733 0.000032594 0.000002363 -0.000008898 0.000026264 0.000000084 -0.000016272 0.000012631 0.000005624 -0.000010891 -0.000016643 0.000007320 0.000005026 -0.000022715 -0.000004987 0.000001690 0.000014948 166.11249999999995 AuxInfo=1/0/N:12,11,10,7,9,8,13,4,6,5,3,2,1/CRV:3.3,4.3,5.3,7.2,8.3,9.3,10.3,11.1/rA:24OON1C3C3C3C3CC3C3CCC2HHHHHHHHHHH/rB:;;;s1s4;s2s5;s4;s4;s6;s7s9;s1;s2;s3s8;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000138263 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,11,10,7,9,8,13,4,6,5,3,2,1/CRV:3.3,4.3,5.3,7.2,8.3,9.3,10.3,11.1/rA:24OON1C3C3C3C3CC3C3CCC2HHHHHHHHHHH/rB:;;;s1s4;s2s5;s4;s4;s6;s7s9;s1;s2;s3s8;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18554.inp" -scrdir="/scratch/" chk=000138263-Freq.chk nprocshared=4 mem=3GB #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 000138263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000322 0.000073 0.050671 0.012284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.991596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.7057102709 152 356 152 47 47 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 24 24 24 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 0 166.11249999999995 AuxInfo=1/0/N:12,11,10,7,9,8,13,4,6,5,3,2,1/CRV:3.3,4.3,5.3,7.2,8.3,9.3,10.3,11.1/rA:24OON1C3C3C3C3CC3C3CCC2HHHHHHHHHHH/rB:;;;s1s4;s2s5;s4;s4;s6;s7s9;s1;s2;s3s8;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.919848 0.000000 3.764574 6.105120 0.000000 2.426161 3.767331 3.544284 0.000000 1.413141 2.479961 4.004231 1.418742 0.000000 2.481429 1.412910 5.237237 2.462414 1.424046 0.000000 3.721706 4.239372 4.500890 1.413751 2.446184 2.826995 0.000000 2.826432 5.022320 2.670598 1.529135 2.542583 3.856017 2.566973 0.000000 3.760335 2.423630 5.911024 2.837954 2.454207 1.411817 2.447718 4.366941 0.000000 4.240266 3.721138 5.598180 2.454073 2.827684 2.445448 1.413633 3.864643 1.411391 0.000000 1.488756 3.131549 3.779593 3.500829 2.447732 3.124704 4.700033 3.849125 4.423807 5.070746 0.000000 3.099108 1.482670 6.758422 4.416506 3.104778 2.442737 5.066808 5.467764 3.506498 4.705443 3.508894 0.000000 3.111281 5.496258 1.193206 2.501400 3.168225 4.485526 3.524437 1.477455 5.114702 4.722806 3.578524 6.077698 0.000000 4.597610 5.335218 4.671006 2.173645 3.437931 3.922886 1.095907 2.772057 3.440631 2.179818 5.584868 6.131499 3.709651 0.000000 3.902569 5.896754 3.201201 2.172370 3.448073 4.626500 2.660593 1.105194 4.868598 4.068391 4.944809 6.365385 2.107306 2.413787 0.000000 2.648476 5.138418 3.185288 2.174786 2.778050 4.138777 3.343926 1.105587 4.854717 4.539281 3.829648 5.280330 2.094733 3.629214 1.786224 0.000000 4.634664 2.612433 6.916355 3.932186 3.434960 2.157230 3.450592 5.460981 1.094531 2.194157 5.148259 3.689687 6.173868 4.360390 5.948316 5.923356 0.000000 5.334936 4.596680 6.441439 3.444539 3.922397 3.436453 2.178460 4.743461 2.174819 1.094763 6.133019 5.595867 5.595292 2.510473 4.758677 5.468003 2.532205 0.000000 2.142247 2.442345 4.689522 3.967416 2.711827 2.847005 4.964777 4.641504 4.124297 5.025493 1.104116 2.972572 4.482700 5.948513 5.708496 4.700540 4.647610 6.037576 0.000000 2.131088 3.817677 2.961994 3.479194 2.770411 3.561882 4.613498 3.663214 4.666609 5.103942 1.104479 4.462046 3.021425 5.380683 4.698402 3.879822 5.445892 6.116123 1.815769 0.000000 2.069711 3.908692 4.161368 4.332823 3.333982 4.066566 5.626344 4.416295 5.421793 6.077403 1.100192 3.933610 4.070577 6.468205 5.514896 4.164063 6.127801 7.155569 1.814767 1.805187 0.000000 2.406483 2.143883 6.164449 4.132391 2.840379 2.723427 5.042117 4.919414 3.988100 4.990382 2.947163 1.104486 5.489041 6.056999 5.870883 4.564165 4.419747 5.979539 2.717105 3.987034 3.172331 0.000000 3.756471 2.131087 7.392019 4.636579 3.520383 2.759443 5.087198 5.747974 3.493914 4.619680 4.446293 1.106416 6.580388 6.101634 6.520439 5.530061 3.570462 5.400070 4.006395 5.361771 4.889262 1.809976 0.000000 3.900450 2.066781 7.498853 5.424363 4.060382 3.331960 6.075478 6.451588 4.332217 5.626665 3.963816 1.100397 6.930521 7.155627 7.390524 6.255254 4.324999 6.470282 3.231460 4.939286 4.246470 1.812809 1.806575 0.000000 C10H11NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,11,10,7,9,8,13,4,6,5,3,2,1/CRV:3.3,4.3,5.3,7.2,8.3,9.3,10.3,11.1/rA:24OON1C3C3C3C3CC3C3CCC2HHHHHHHHHHH/rB:;;;s1s4;s2s5;s4;s4;s6;s7s9;s1;s2;s3s8;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1179515 0.6769767 0.4711363 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= 5050 NPrTT= 25957 LenC2= 4789 LenP2D= 16696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.32D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.874603352973 -591.882142689131 -0.007539336158 -591.962140068998 -0.079997379868 -591.763602616110 0.198537452888 -592.025057459096 -0.261454842986 -592.037846151847 -0.012788692751 -592.038177483155 -0.000331331308 -592.038246839054 -0.000069355899 -592.038249588893 -0.000002749839 -592.038234569984 0.000015018909 -592.038234442619 0.000000127365 -592.038234708813 -0.000000266194 -592.038234807130 -0.000000098317 -592.038234826230 -0.000000019100 -592.038234826766 -0.000000000536 -592.038234826792 -0.000000000026 -592.038234826798 -0.000000000006 -592.038234827 17 5.890902466652e+02 -2.906088036038e+03 9.622538442754e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.58D-15 1.33D-09 XBig12= 2.40D+02 8.53D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.58D-15 1.33D-09 XBig12= 7.85D+01 2.08D+00. 72 vectors produced by pass 2 Test12= 6.58D-15 1.33D-09 XBig12= 3.39D-01 6.76D-02. 72 vectors produced by pass 3 Test12= 6.58D-15 1.33D-09 XBig12= 2.16D-04 1.52D-03. 45 vectors produced by pass 4 Test12= 6.58D-15 1.33D-09 XBig12= 2.01D-08 2.11D-05. 4 vectors produced by pass 5 Test12= 6.58D-15 1.33D-09 XBig12= 2.61D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 6.58D-15 1.33D-09 XBig12= 7.47D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 340 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.820 0.914 134.990 -3.443 0.051 75.736 231.579 3.475 253.369 -14.451 2.788 141.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT930.300S 2017-07-12T16:55:59.000+02:00 -18.79044 -18.78844 -14.01264 -9.97092 -9.97018 -9.95281 -9.95021 -9.94624 -9.94225 -9.93677 -9.91893 -9.91802 -9.91643 -0.97215 -0.95170 -0.83650 -0.79185 -0.73369 -0.69030 -0.66949 -0.63596 -0.62005 -0.55501 -0.54481 -0.48319 -0.46843 -0.45717 -0.44860 -0.42208 -0.41596 -0.40963 -0.40054 -0.39802 -0.38354 -0.37948 -0.35179 -0.34262 -0.33115 -0.30872 -0.30250 -0.29442 -0.29077 -0.28709 -0.26024 -0.23750 -0.21772 -0.20988 -0.05169 -0.04720 -0.00832 -0.00581 0.02189 0.04865 0.07284 0.08667 0.09883 0.10697 0.11906 0.12889 0.13449 0.14350 0.15332 0.15745 0.16178 0.16512 0.17165 0.17370 0.18162 0.18419 0.19854 0.22233 0.22879 0.23567 0.24987 0.25315 0.27286 0.28404 0.28870 0.29443 0.30628 0.32054 0.32897 0.34118 0.34360 0.35402 0.36119 0.37482 0.38794 0.39582 0.40315 0.41009 0.42226 0.43791 0.44330 0.47384 0.49001 0.49223 0.50904 0.51848 0.53244 0.54772 0.58180 0.60448 0.61396 0.61767 0.63181 0.64581 0.68889 0.71092 0.76411 0.80457 0.82081 0.83741 0.87294 0.87800 0.88951 0.91026 0.92833 0.94529 0.96521 0.97319 1.00141 1.03526 1.06618 1.08189 1.10892 1.11676 1.13233 1.13744 1.15460 1.16893 1.19624 1.21276 1.24075 1.31780 1.34317 1.43486 1.72018 1.74327 22.26551 22.49317 22.51130 22.53351 22.55064 22.57053 22.62648 22.65108 22.67081 22.77325 31.49402 41.54379 41.55822 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 O O N C C C C C C C C C C H H H H H H H H H H H -0.310084 -0.303366 -0.033749 0.370920 0.078306 0.228913 -0.412244 -0.564036 -0.358915 -0.213758 -0.526864 -0.529242 -0.118920 0.238549 0.246870 0.276350 0.254819 0.232330 0.252412 0.250651 0.230673 0.254716 0.223094 0.232575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.310084 -0.303366 -0.033749 0.370920 0.078306 0.228913 -0.173695 -0.040816 -0.104096 0.018572 0.206872 0.181143 -0.118920 0.00000 1.02032795e+00 5.24878270e-01 9.68814289e-01 1.33819620e+02 9.14293629e-01 1.34989752e+02 -3.44299257e+00 5.14932329e-02 7.57357964e+01 -0.0007 -0.0004 0.0003 4.1159 4.2508 9.0442 39.4461 70.6395 86.7560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3881 70.6381 86.7436 114.4122 124.7947 151.4429 159.4684 179.5603 222.5618 255.4366 271.6556 345.0808 356.1533 362.1174 432.7339 445.8167 514.4542 557.0823 573.5552 598.6739 672.0957 752.8682 781.3746 803.1387 880.2863 902.9368 915.8819 929.8162 944.5612 970.5237 1003.9139 1068.9343 1113.0969 1119.5151 1146.9589 1154.2579 1168.4483 1172.4723 1192.4211 1237.6618 1261.7986 1301.6262 1365.9208 1419.6438 1428.4095 1432.4421 1452.5773 1458.3631 1462.7879 1464.6756 1476.4319 1485.6953 1590.5658 1597.4446 2197.3745 2974.6970 2985.4643 3006.8000 3065.2196 3072.0209 3088.2719 3124.4686 3128.9506 3131.7185 3151.1472 3171.5037 6.2007 5.3177 3.1382 4.6884 2.7799 1.1307 1.0502 2.8219 4.8347 3.9818 4.4326 4.0320 3.5460 5.5917 6.4248 5.0290 5.3608 4.6560 4.0844 5.5375 5.3109 2.2810 2.7407 3.0965 2.9556 1.8971 2.3513 4.3008 6.6333 1.3408 4.7103 1.9852 1.2390 1.2324 1.5041 1.3483 1.2924 2.5893 1.2162 1.9818 1.8881 1.6501 7.6549 1.3363 1.3212 1.1102 1.8031 1.1307 1.7248 1.2530 1.0703 1.0519 7.5273 6.6150 12.4343 1.0311 1.0293 1.0585 1.1009 1.1037 1.1061 1.1029 1.1036 1.0879 1.0915 1.0988 0.0057 0.0156 0.0139 0.0362 0.0255 0.0153 0.0157 0.0536 0.1411 0.1531 0.1927 0.2829 0.2650 0.4320 0.7088 0.5889 0.8359 0.8513 0.7916 1.1694 1.4134 0.7618 0.9859 1.1768 1.3494 0.9113 1.1621 2.1907 3.4869 0.7441 2.7970 1.3364 0.9045 0.9101 1.1658 1.0584 1.0396 2.0972 1.0188 1.7886 1.7712 1.6471 8.4148 1.5868 1.5883 1.3422 2.2415 1.4168 2.1745 1.5838 1.3747 1.3680 11.2200 9.9457 35.3737 5.3755 5.4052 5.6381 6.0945 6.1371 6.2153 6.3434 6.3662 6.2865 6.3856 6.5119 3.4236 1.1531 7.6409 2.1192 6.9959 0.3580 0.1863 7.9148 5.1773 3.4017 17.0116 1.1389 0.0119 3.9659 2.7346 2.9658 9.8711 1.9371 2.2501 3.0054 12.1625 26.2692 44.4872 20.3047 6.8349 4.9413 3.9050 12.4013 46.7241 1.5389 74.5786 32.1310 6.8781 5.2590 5.8694 0.6340 5.7886 27.2761 9.4151 57.4616 48.9843 5.9247 14.1712 8.8763 12.5622 13.3999 97.5326 25.1517 4.3724 14.2233 8.4266 16.2622 11.5479 4.5413 12.0623 71.7983 46.2349 8.0533 2.0731 26.4767 15.2996 21.1942 18.0744 5.1484 12.3753 12.7529 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.13 -0.07 0.10 0.04 0.02 -0.01 -0.20 0.38 -0.18 0.01 -0.10 0.04 0.05 -0.06 0.05 0.01 -0.02 0.00 -0.07 -0.10 -0.01 0.03 -0.15 0.06 -0.06 -0.02 -0.06 -0.10 -0.06 -0.06 0.08 -0.07 0.11 0.13 0.10 0.00 -0.10 0.14 -0.07 -0.10 -0.13 -0.02 0.10 -0.19 0.32 0.08 -0.37 -0.11 -0.09 0.02 -0.10 -0.16 -0.06 -0.11 0.05 -0.07 0.06 0.05 -0.08 0.14 0.10 -0.07 0.12 0.17 0.08 0.06 0.13 0.14 -0.05 0.14 0.11 -0.01 -0.06 0.04 0.13 -0.12 -0.05 -0.15 0.27 -0.02 -0.21 -0.02 0.04 0.08 -0.04 0.01 0.06 -0.06 -0.02 -0.03 0.01 0.04 0.11 -0.05 0.03 -0.01 -0.04 -0.01 0.00 0.01 0.02 0.09 -0.05 -0.08 0.23 0.07 0.03 -0.18 0.10 0.00 -0.10 0.03 0.05 0.14 -0.10 0.03 -0.09 -0.13 0.05 0.01 -0.05 -0.04 -0.06 0.03 0.02 0.11 -0.06 -0.11 0.21 -0.07 -0.18 0.23 -0.01 -0.04 0.35 0.12 0.13 0.04 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