Gaussian 09 GINC-KIMIK2035 CBGUSER 000185397 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.1146999999999 0 1 AuxInfo=1/0/N:15,16,13,10,11,8,9,6,7,12,14,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s3s4s6;s2;s1s2s5;s13;s3;s8;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-325.inp" -scrdir="/scratch/" chk=000185397.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 13 13 13 15 15 15 16 16 16 7 14 13 14 12 16 12 14 7 8 12 9 10 17 11 18 11 19 20 15 21 22 23 24 25 26 27 28 1.4038 1.3984 1.4758 1.3588 1.3839 1.453 1.2087 1.2023 1.4054 1.4075 1.4795 1.3995 1.3951 1.095 1.3955 1.0897 1.4013 1.0897 1.0915 1.5105 1.1046 1.1074 1.0971 1.0982 1.1024 1.0945 1.0951 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 12 7 7 8 1 1 6 6 6 10 7 7 11 8 8 11 9 9 10 3 3 4 2 2 2 15 15 21 1 1 2 13 13 13 23 23 24 3 3 3 26 26 27 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 14 16 8 12 12 6 9 9 10 17 17 11 18 18 11 19 19 10 20 20 4 6 6 15 21 22 21 22 22 2 5 5 23 24 25 24 25 25 26 27 28 27 28 28 117.1363 115.5086 116.1545 117.6091 122.1853 120.2055 120.9918 116.1493 122.5328 120.6635 118.9225 120.4136 118.5092 119.7933 121.6972 120.3799 119.7944 119.8257 120.3046 119.7268 119.9682 120.8848 109.0978 130.0153 110.5097 108.2384 99.0822 113.3172 113.7089 110.9646 104.697 125.5357 129.6505 111.4405 111.79 111.3738 107.6464 107.2456 107.0999 109.4788 109.6801 102.4797 110.6837 112.1755 112.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 14 14 14 13 13 16 16 12 12 12 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 17 17 7 7 18 18 8 8 19 19 2 2 2 21 21 21 22 22 22 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 14 14 13 13 13 14 14 12 12 16 16 16 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 6 9 2 5 15 21 22 1 5 4 6 26 27 28 1 9 1 9 10 17 10 17 3 4 3 4 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 23 24 25 23 24 25 23 24 25 -81.2897 105.1066 169.9806 -13.6359 -72.5452 52.0818 167.8146 -177.7784 6.0442 0.1966 -179.331 63.2704 -58.3574 -177.4987 -172.902 0.2858 6.9616 -179.8506 -0.264 179.5054 179.8696 -0.361 -156.7441 23.7852 23.116 -156.3546 173.262 -6.5396 -0.2337 179.9646 0.1994 -179.7939 -179.5666 0.4401 0.1555 179.9586 179.9531 -0.2437 -0.1424 -179.9451 179.8509 0.0483 -171.1678 -50.6549 69.1144 67.1567 -172.3304 -52.5611 -60.7815 59.7314 179.5007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6547 LenP2D= 21611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.49D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00502 0.00651 0.00982 0.01268 0.01697 0.01904 0.01941 0.02011 0.02065 0.02091 0.02096 0.02112 0.02118 0.02121 0.02164 0.05018 0.05493 0.05635 0.05774 0.05873 0.08018 0.09666 0.10150 0.10644 0.11654 0.13764 0.15503 0.15860 0.15986 0.16000 0.16002 0.16004 0.16007 0.16027 0.16108 0.16215 0.20702 0.22002 0.22113 0.23078 0.23913 0.24307 0.24915 0.25000 0.25091 0.25494 0.25749 0.29965 0.31388 0.32904 0.33204 0.33400 0.33913 0.34002 0.34198 0.34257 0.34277 0.34377 0.34618 0.34660 0.34849 0.34873 0.36181 0.37308 0.39038 0.41354 0.42227 0.43491 0.45404 0.45796 0.46111 0.47390 0.49401 0.52065 0.55846 0.83541 1.02673 RFO step: Lambda=-2.37390437D-07. 1 2 3 0.00170575 0.00000191 0.00000000 0.00000118 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.68315 2.66008 2.83110 2.58842 2.64835 2.79748 2.37278 2.35262 2.69280 2.68848 2.81778 2.66201 2.65954 2.06479 2.66422 2.06688 2.67401 2.06859 2.06948 2.89140 2.08603 2.08062 2.08982 2.08560 2.08417 2.08436 2.08443 2.07678 2.07047 2.00777 2.00919 2.05481 2.13025 2.09738 2.15249 2.01273 2.11533 2.11817 2.05858 2.10640 2.09417 2.06570 2.12331 2.09130 2.09279 2.09908 2.09234 2.08938 2.10145 2.12600 1.94550 2.21154 1.93735 1.89069 1.79600 1.95014 1.95955 1.92324 1.85051 2.19760 2.23354 1.91170 1.93509 1.93570 1.88835 1.88762 1.90415 1.92347 1.92547 1.82824 1.90409 1.94062 1.94124 -1.09148 2.12739 2.97412 -0.22324 -1.45697 0.69026 2.72664 3.11804 0.03374 0.01328 3.13778 1.05688 -1.04685 -3.13746 -3.08424 -0.02431 0.01593 3.07586 0.01397 -3.13606 -3.08701 0.04614 3.13007 -0.02963 -0.05393 3.06955 3.08195 -0.06237 0.01583 -3.12849 0.00479 3.14064 -3.12814 0.00771 0.00364 3.13914 -3.13513 0.00037 -0.01382 3.13391 3.13354 -0.00192 -3.04351 -0.96080 1.15748 1.12709 -3.07338 -0.95510 -1.04397 1.03874 -3.12616 -0.00007 0.00004 0.00005 -0.00008 -0.00005 0.00001 0.00012 -0.00005 0.00010 0.00003 -0.00011 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00008 0.00003 -0.00002 0.00007 -0.00005 0.00012 -0.00007 -0.00005 0.00003 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00008 0.00003 0.00005 -0.00005 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00007 -0.00007 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00003 0.00003 0.00002 -0.00003 0.00002 0.00002 0.00005 -0.00005 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00008 -0.00005 0.00004 0.00012 -0.00016 0.00012 -0.00007 -0.00006 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00008 0.00010 0.00002 0.00001 -0.00001 -0.00005 -0.00005 0.00000 -0.00003 0.00003 -0.00012 -0.00002 0.00004 -0.00001 0.00005 0.00005 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00053 0.00059 0.00009 0.00007 0.00023 0.00029 0.00024 -0.00039 -0.00036 0.00016 -0.00016 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00004 -0.00011 -0.00001 -0.00001 0.00005 0.00006 0.00022 -0.00012 0.00015 -0.00019 0.00000 0.00001 0.00004 0.00006 0.00004 0.00004 0.00004 0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00006 -0.00003 -0.00005 0.00017 0.00006 0.00015 0.00009 -0.00001 0.00007 0.00021 0.00011 0.00019 -0.00022 0.00012 0.00011 -0.00017 -0.00006 -0.00001 0.00016 -0.00001 0.00018 0.00012 -0.00031 0.00005 -0.00002 -0.00005 -0.00003 -0.00001 -0.00006 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00008 -0.00009 -0.00006 -0.00005 -0.00007 -0.00003 0.00014 0.00020 0.00007 -0.00005 0.00008 -0.00001 0.00050 -0.00029 -0.00019 0.00014 -0.00013 -0.00001 0.00019 -0.00006 -0.00013 -0.00009 0.00008 0.00001 0.00000 -0.00005 0.00005 -0.00037 0.00036 0.00002 -0.00028 0.00002 0.00017 -0.00013 0.00007 0.00018 0.00022 -0.00023 0.00001 0.00004 0.00004 -0.00012 -0.00006 0.00000 0.00010 -0.00008 -0.00008 -0.00018 0.00002 0.00013 0.00017 0.00191 0.00152 -0.00119 -0.00127 0.00102 0.00069 0.00098 -0.00037 -0.00028 -0.00008 0.00044 0.00056 0.00063 0.00057 -0.00062 -0.00021 -0.00031 0.00010 0.00035 0.00013 0.00004 -0.00018 -0.00167 -0.00113 -0.00135 -0.00081 0.00037 0.00039 -0.00005 -0.00003 -0.00023 -0.00003 0.00000 0.00019 0.00017 -0.00005 0.00016 -0.00007 -0.00004 0.00019 -0.00023 0.00000 0.00043 0.00041 0.00049 0.00070 0.00068 0.00076 0.00051 0.00049 0.00057 -0.00030 0.00017 0.00014 -0.00014 -0.00005 -0.00004 0.00018 0.00001 0.00023 0.00007 -0.00031 0.00005 -0.00004 -0.00003 -0.00007 0.00000 -0.00006 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00007 -0.00008 -0.00007 -0.00004 -0.00006 -0.00002 0.00015 0.00011 0.00002 -0.00001 0.00019 -0.00017 0.00063 -0.00035 -0.00025 0.00013 -0.00014 0.00001 0.00021 -0.00009 -0.00012 -0.00010 0.00009 0.00001 0.00001 -0.00005 0.00004 -0.00037 0.00028 0.00009 -0.00019 0.00003 0.00019 -0.00015 0.00002 0.00012 0.00022 -0.00027 0.00004 -0.00008 0.00003 -0.00007 -0.00007 0.00005 0.00015 -0.00006 -0.00006 -0.00015 0.00000 0.00010 0.00015 0.00244 0.00210 -0.00110 -0.00121 0.00126 0.00098 0.00122 -0.00076 -0.00064 0.00008 0.00028 0.00059 0.00066 0.00060 -0.00059 -0.00024 -0.00035 0.00000 0.00034 0.00012 0.00009 -0.00012 -0.00145 -0.00125 -0.00121 -0.00100 0.00037 0.00040 0.00000 0.00003 -0.00018 0.00000 0.00004 0.00022 0.00016 -0.00004 0.00013 -0.00008 -0.00007 0.00014 -0.00026 -0.00005 0.00060 0.00047 0.00064 0.00079 0.00066 0.00083 0.00072 0.00060 0.00076 2.68285 2.66025 2.83124 2.58827 2.64830 2.79744 2.37297 2.35263 2.69302 2.68854 2.81746 2.66206 2.65951 2.06476 2.66415 2.06688 2.67394 2.06857 2.06948 2.89142 2.08600 2.08061 2.08989 2.08552 2.08410 2.08432 2.08437 2.07676 2.07062 2.00789 2.00921 2.05479 2.13044 2.09721 2.15311 2.01238 2.11508 2.11830 2.05844 2.10641 2.09437 2.06561 2.12319 2.09120 2.09288 2.09910 2.09235 2.08933 2.10149 2.12563 1.94578 2.21163 1.93716 1.89072 1.79619 1.95000 1.95957 1.92336 1.85073 2.19734 2.23358 1.91161 1.93512 1.93563 1.88828 1.88767 1.90430 1.92341 1.92542 1.82809 1.90410 1.94073 1.94139 -1.08904 2.12949 2.97302 -0.22445 -1.45572 0.69123 2.72786 3.11728 0.03311 0.01336 3.13806 1.05747 -1.04618 -3.13686 -3.08483 -0.02455 0.01558 3.07586 0.01431 -3.13594 -3.08692 0.04602 3.12862 -0.03088 -0.05514 3.06855 3.08231 -0.06197 0.01583 -3.12846 0.00461 3.14064 -3.12810 0.00793 0.00380 3.13910 -3.13500 0.00029 -0.01389 3.13404 3.13328 -0.00197 -3.04291 -0.96032 1.15812 1.12788 -3.07272 -0.95427 -1.04325 1.03934 -3.12540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000033 0.006244 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.029917e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 13 13 13 15 15 15 16 16 16 7 14 13 14 12 16 12 14 7 8 12 9 10 17 11 18 11 19 20 15 21 22 23 24 25 26 27 28 1.4199 1.4077 1.4982 1.3697 1.4014 1.4804 1.2556 1.245 1.425 1.4227 1.4911 1.4087 1.4074 1.0926 1.4098 1.0937 1.415 1.0947 1.0951 1.5301 1.1039 1.101 1.1059 1.1037 1.1029 1.103 1.103 1.099 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 12 7 7 8 1 1 6 6 6 10 7 7 11 8 8 11 9 9 10 3 3 4 2 2 2 15 15 21 1 1 2 13 13 13 23 23 24 3 3 3 26 26 27 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 14 16 8 12 12 6 9 9 10 17 17 11 18 18 11 19 19 10 20 20 4 6 6 15 21 22 21 22 22 2 5 5 23 24 25 24 25 25 26 27 28 27 28 28 118.6292 115.0369 115.1179 117.7317 122.0544 120.1712 123.3285 115.3209 121.1995 121.3621 117.9481 120.688 119.9869 118.3561 121.6568 119.8225 119.908 120.2687 119.8822 119.7124 120.4044 121.8109 111.4688 126.712 111.0019 108.3285 102.9033 111.7349 112.2739 110.1935 106.0265 125.9132 127.9723 109.5321 110.8726 110.9074 108.1945 108.1528 109.0995 110.2065 110.3216 104.7503 109.0965 111.1895 111.2248 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 7 7 14 14 14 13 13 16 16 12 12 12 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 17 17 7 7 18 18 8 8 19 19 2 2 2 21 21 21 22 22 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 7 7 14 14 13 13 13 14 14 12 12 16 16 16 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 6 9 2 5 15 21 22 1 5 4 6 26 27 28 1 9 1 9 10 17 10 17 3 4 3 4 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 23 24 25 23 24 25 23 24 -62.537 121.8903 170.4044 -12.7907 -83.4784 39.5487 156.2251 178.6507 1.9334 0.7609 179.7817 60.5547 -59.98 -179.7631 -176.7137 -1.3929 0.913 176.2338 0.8004 -179.6829 -176.8729 2.6438 179.34 -1.698 -3.09 175.8721 176.5827 -3.5737 0.9072 -179.2492 0.2744 179.9452 -179.2291 0.4417 0.2087 179.8594 -179.6296 0.0211 -0.792 179.5598 179.5384 -0.1099 -174.3804 -55.0496 66.3189 64.5777 -176.0915 -54.723 -59.8151 59.5157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1146999999999 AuxInfo=1/0/N:15,16,13,10,11,8,9,6,7,12,14,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s3s4s6;s2;s1s2s5;s13;s3;s8;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.183100 0.000000 4.195422 5.418782 0.000000 2.908638 3.394778 2.256837 0.000000 2.314187 2.318819 4.942425 3.193505 0.000000 2.444875 4.258143 2.333202 2.439203 3.393029 0.000000 1.403785 3.493210 3.629045 3.047689 2.763327 1.405382 0.000000 3.703172 5.625556 2.689880 3.631755 4.504153 1.407474 2.406132 0.000000 2.379231 4.413391 4.761906 4.434179 3.522611 2.459479 1.399472 2.811082 0.000000 4.168424 6.240797 4.068445 4.842783 5.003819 2.435223 2.770674 1.395148 2.425859 0.000000 3.655942 5.735004 4.924686 5.165904 4.595922 2.821655 2.402153 2.426448 1.395523 1.401332 0.000000 2.920504 4.106048 1.383865 1.208716 3.591893 1.479517 2.525702 2.503049 3.820223 3.787180 4.301135 0.000000 3.566900 1.475834 6.354054 4.143719 2.793749 5.407108 4.761700 6.756354 5.662124 7.421778 6.951407 5.070852 0.000000 1.398375 1.358797 4.702220 2.874360 1.202337 3.192583 2.390975 4.485429 3.317906 5.039924 4.568156 3.321710 2.398253 0.000000 4.238152 2.453975 7.481523 5.340162 3.083901 6.195829 5.339120 7.446315 5.938005 7.892428 7.227875 6.134135 1.510547 3.028871 0.000000 5.188312 5.965054 1.453042 2.658246 5.738775 3.687092 4.887141 4.124847 6.117926 5.509174 6.366498 2.408136 6.690860 5.484572 7.964438 0.000000 4.595640 6.376545 2.342427 3.865473 5.258533 2.161158 3.399396 1.094967 3.906038 2.166124 3.420828 2.700441 7.431330 5.286721 8.222263 3.650348 0.000000 2.581816 4.334702 5.726143 5.121903 3.669774 3.436742 2.159017 3.900536 1.089678 3.423930 2.175522 4.684162 5.547170 3.401054 5.606919 7.029197 4.995463 0.000000 5.257511 7.326149 4.700986 5.765084 6.007057 3.419897 3.860377 2.155164 3.410649 1.089704 2.161058 4.657025 8.487269 6.111249 8.931807 6.092186 2.490936 4.324572 0.000000 4.531053 6.551730 5.981968 6.244086 5.397911 3.913096 3.395060 3.413558 2.156231 2.164035 1.091460 5.392553 7.748288 5.413518 7.870187 7.430054 4.319953 2.509378 2.488516 0.000000 3.871239 2.102036 5.940345 3.691826 2.698180 5.260015 4.872295 6.572424 5.903486 7.370482 7.083704 4.725350 1.104572 2.610638 2.196063 6.142539 7.123015 5.965602 8.399907 7.950133 0.000000 4.145737 1.979995 6.800039 4.613728 3.817239 6.062230 5.446525 7.453489 6.388417 8.171208 7.709199 5.599861 1.107399 3.212493 2.203020 6.996223 8.097555 6.247317 9.250314 8.517553 1.822556 0.000000 5.302389 3.411982 8.323067 6.124056 3.995330 7.177603 6.391605 8.427054 7.010099 8.911540 8.278272 7.008410 2.167248 4.051524 1.097113 8.685618 9.156200 6.680228 9.938844 8.913768 2.604672 2.571923 0.000000 4.290338 2.663452 7.952766 5.899813 3.603249 6.492064 5.457266 7.726999 5.881824 8.039852 7.220438 6.590126 2.172441 3.331991 1.098240 8.534446 8.589269 5.373830 9.085547 7.768450 3.109219 2.571329 1.772088 0.000000 4.119125 2.802630 7.296612 5.264225 2.516718 5.846410 4.992719 6.984749 5.474083 7.341279 6.672946 5.936402 2.170429 2.855719 1.102381 7.894640 7.773164 5.169145 8.335739 7.270292 2.517334 3.117973 1.770881 1.770127 0.000000 5.478637 6.016207 2.090402 2.683696 5.575905 4.044210 5.218039 4.515622 6.473879 5.904530 6.752732 2.711060 6.531870 5.510903 7.765714 1.094465 4.035120 7.369221 6.487326 7.820473 5.830108 6.904283 8.396536 8.454320 7.643045 0.000000 5.063847 5.603520 2.093399 2.618159 5.809624 4.034831 5.033036 4.718578 6.332763 6.070937 6.764076 2.678830 6.321265 5.364707 7.694919 1.095099 4.423788 7.144439 6.753567 7.837170 5.849715 6.464140 8.393240 8.217658 7.776010 1.801047 0.000000 6.059847 6.996115 1.999354 3.707911 6.722625 4.327876 5.613258 4.461976 6.735321 5.789393 6.797736 3.259888 7.772141 6.476928 9.037541 1.094793 3.775153 7.701831 6.207241 7.815386 7.236546 8.064098 9.773833 9.583897 8.945979 1.816850 1.815706 0.000000 0.7300256 0.3815894 0.2673218 -10.06726 -10.03177 -9.98118 -9.95649 -9.94830 -9.93443 -9.92276 -9.92107 -9.91872 -9.91642 -9.88777 -1.05932 -1.03212 -0.97605 -0.96005 -0.94868 -0.80321 -0.72257 -0.71582 -0.68839 -0.66359 -0.61714 -0.58742 -0.56846 -0.53924 -0.50465 -0.48702 -0.47984 -0.44757 -0.43807 -0.43335 -0.42632 -0.42240 -0.40948 -0.40396 -0.40011 -0.38196 -0.38053 -0.37372 -0.36501 -0.34797 -0.33991 -0.33477 -0.32496 -0.32312 -0.30678 -0.30149 -0.26999 -0.26043 -0.25774 -0.24691 -0.24658 -0.23495 -0.22864 -0.08372 -0.04900 -0.01155 0.00022 0.04526 0.05389 0.08869 0.09320 0.09784 0.10251 0.11248 0.12566 0.12798 0.13466 0.15328 0.15869 0.16399 0.16846 0.17776 0.18052 0.18824 0.19459 0.20423 0.21068 0.21526 0.22429 0.22754 0.23632 0.24539 0.26038 0.26294 0.26833 0.27386 0.27606 0.28435 0.28710 0.29574 0.30349 0.31521 0.32020 0.32990 0.34842 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13227 0.85938 0.94303 0.89869 0.99192 1.29943 1.16955 0.16414 0.44714 0.37440 1.13235 0.85930 0.95355 0.87689 1.02262 1.22901 1.18664 0.18559 0.40750 0.37717 1.13234 0.85933 0.94791 0.88126 1.17699 1.00872 1.25521 0.36079 0.19048 0.46854 1.13244 0.85922 0.97134 0.84824 1.12167 1.26539 1.02652 0.23554 0.38531 0.36487 1.13245 0.85921 0.97383 0.83137 1.26354 1.08251 1.07014 0.40902 0.36767 0.22346 1.17426 0.81383 0.75341 0.44169 0.91836 0.88759 0.83930 -0.11252 -0.00930 0.16400 1.17441 0.81381 0.77300 0.33236 0.77497 0.94135 0.82977 -0.00671 -0.02287 0.13288 1.17439 0.81397 0.75649 0.55387 0.90269 0.93508 0.77761 0.10937 0.05512 0.22274 1.17434 0.81405 0.75504 0.52997 0.92279 0.90881 0.80584 0.10610 0.10860 0.23221 1.17437 0.81413 0.75438 0.52096 0.92614 0.90996 0.79152 0.15048 -0.00439 0.19977 1.17441 0.81412 0.75995 0.51052 0.90241 0.93687 0.77308 -0.00682 0.14536 0.18764 1.17450 0.81380 0.80251 0.21618 0.83225 0.90600 0.75798 0.07914 0.07558 0.16691 1.17444 0.81417 0.75398 0.59748 0.74184 0.92394 0.91609 0.07194 0.10977 0.15627 1.17444 0.81423 0.80761 0.11278 0.82294 0.80817 0.85100 0.06773 0.12055 0.11894 1.17418 0.81440 0.72718 0.67075 0.91632 0.88422 0.93853 0.19613 0.14232 0.22780 1.17434 0.81430 0.75413 0.66171 0.98506 0.68934 0.97365 0.19397 0.06159 0.19452 0.51074 0.21723 0.51234 0.22573 0.51745 0.24497 0.51690 0.24518 0.51173 0.25417 0.51391 0.26235 0.51014 0.26587 0.50998 0.25907 0.50715 0.22846 0.51379 0.24650 0.51286 0.24413 0.51528 0.25312 -1.0822 -0.1821 0.3775 1.1605 -73.0526 -77.1011 -98.0198 -0.1169 -2.1669 -5.3585 9.6719 5.6234 -15.2953 -0.1169 -2.1669 -5.3585 11.8307 5.3360 -10.7568 -45.1432 6.1406 10.0072 -19.2441 0.9756 -7.5793 2.0788 -2938.0983 -1430.2990 -297.5481 -111.2285 19.6255 14.5578 74.2893 38.3396 123.2740 -756.7834 -635.4585 -319.4750 32.6677 -5.6847 -4.9892 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 0 212.1146999999999 AuxInfo=1/0/N:15,16,13,10,11,8,9,6,7,12,14,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s3s4s6;s2;s1s2s5;s13;s3;s8;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.218621 0.000000 4.377805 5.454026 0.000000 2.831805 3.285880 2.322878 0.000000 2.363735 2.350423 4.376073 2.951401 0.000000 2.503966 4.298763 2.391041 2.457322 3.234382 0.000000 1.419862 3.550155 3.732129 3.004888 2.839237 1.424966 0.000000 3.767814 5.685829 2.720916 3.706456 4.404889 1.422680 2.437469 0.000000 2.389817 4.522092 4.855978 4.408313 3.824479 2.468712 1.408673 2.817389 0.000000 4.234579 6.341821 4.127017 4.914791 5.094120 2.467553 2.818903 1.407370 2.444953 0.000000 3.697137 5.853577 5.015535 5.197543 4.856663 2.851542 2.440745 2.442078 1.409842 1.415023 0.000000 2.997521 4.120334 1.401445 1.255623 3.238829 1.491104 2.551324 2.525816 3.842808 3.825715 4.341339 0.000000 3.615011 1.498152 6.210888 4.057686 2.795420 5.417218 4.832451 6.789081 5.823532 7.528571 7.112884 5.016331 0.000000 1.407653 1.369731 4.524562 2.693867 1.244954 3.141002 2.431621 4.473833 3.476059 5.118914 4.715618 3.186632 2.420226 0.000000 4.334864 2.495727 7.351210 5.343648 3.310386 6.281369 5.498907 7.563372 6.223703 8.106616 7.515848 6.137160 1.530065 3.174077 0.000000 5.336853 5.931600 1.480361 2.705586 5.077821 3.751748 4.974894 4.200295 6.209042 5.605226 6.474503 2.432451 6.440534 5.240765 7.712356 0.000000 4.655804 6.408020 2.307249 3.959020 5.044291 2.162164 3.421414 1.092638 3.909918 2.178110 3.437858 2.704138 7.410459 5.221234 8.275715 3.699327 0.000000 2.556576 4.452096 5.829354 5.066990 4.103640 3.444910 2.155033 3.910767 1.093743 3.447676 2.191464 4.704261 5.752758 3.613820 5.957185 7.120982 5.003143 0.000000 5.328957 7.430748 4.742151 5.855699 6.094920 3.455003 3.913535 2.171462 3.438605 1.094651 2.182217 4.696045 8.595243 6.192795 9.151490 6.184429 2.510843 4.359245 0.000000 4.560794 6.678620 6.079351 6.275219 5.739547 3.946641 3.431081 3.437122 2.171969 2.184057 1.095120 5.436257 7.939304 5.593231 8.204185 7.546565 4.348673 2.526745 2.521029 0.000000 3.884251 2.122055 5.653724 3.657805 2.515929 5.206710 4.890983 6.535657 6.008690 7.409358 7.184492 4.610575 1.103879 2.552077 2.193301 5.750366 7.027241 6.118809 8.436271 8.082285 0.000000 4.244797 2.047775 6.730890 4.467829 3.796804 6.097631 5.543207 7.507164 6.567778 8.295558 7.886447 5.564505 1.101017 3.244869 2.197818 6.804845 8.096162 6.469399 9.373874 8.721733 1.808278 0.000000 5.384655 3.446961 8.071480 6.081952 4.139649 7.211477 6.525255 8.490968 7.290695 9.092738 8.557080 6.938829 2.166915 4.154886 1.105884 8.285196 9.140018 7.047357 10.123892 9.254831 2.559238 2.534875 0.000000 4.461188 2.723929 7.975838 5.903622 3.966242 6.677683 5.710983 7.955396 6.272952 8.370459 7.621038 6.679326 2.182306 3.565260 1.103653 8.425533 8.757324 5.830247 9.427446 8.217394 3.108590 2.552243 1.789755 0.000000 4.177526 2.813283 7.117231 5.339072 2.815819 5.924842 5.141355 7.098497 5.756216 7.555231 6.962218 5.940679 2.182173 3.000704 1.102896 7.611795 7.825452 5.515190 8.557607 7.609233 2.516518 3.111086 1.788671 1.797498 0.000000 5.378210 5.625656 2.129799 2.694330 4.668082 4.101469 5.189304 4.721613 6.485511 6.114321 6.879521 2.724572 5.894849 4.991662 7.127426 1.102995 4.332106 7.330201 6.758138 7.961417 5.077775 6.282940 7.592436 7.936468 7.026301 0.000000 5.376349 5.849801 2.131273 2.678475 5.439821 4.098503 5.189839 4.694722 6.463117 6.072925 6.839171 2.722151 6.407077 5.366888 7.792474 1.103035 4.302267 7.309825 6.707586 7.912631 5.818373 6.605191 8.369944 8.429970 7.838061 1.797041 0.000000 6.295869 7.006227 2.056131 3.773500 6.006838 4.446666 5.776817 4.581797 6.908575 5.941879 6.980852 3.314068 7.503635 6.252092 8.741956 1.098985 3.845678 7.884794 6.347368 8.012852 6.774670 7.885703 9.295326 9.478368 8.588718 1.816771 1.817188 0.000000 0.7120205 0.3797511 0.2660245 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7260 NPrTT= 37500 LenC2= 6541 LenP2D= 21560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.85D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.146340944023 -801.046521928057 0.099819015966 -801.371005913219 -0.324483985162 -801.401506394722 -0.030500481504 -801.489365785749 -0.087859391027 -801.493847634197 -0.004481848449 -801.494435809906 -0.000588175709 -801.494532013857 -0.000096203950 -801.494551444911 -0.000019431054 -801.494553416964 -0.000001972053 -801.494523911894 0.000029505070 -801.494524294856 -0.000000382962 -801.494524252256 0.000000042600 -801.494524367780 -0.000000115524 -801.494524372289 -0.000000004509 -801.494524372718 -0.000000000430 -801.494524372764 -0.000000000046 -801.494524372784 -0.000000000020 -801.494524373 18 7.986843666101e+02 -4.093239012738e+03 1.384670216936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.25765538e-01 -7.16534957e-02 1.48528864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001485648 -0.004603267 -0.007578613 -0.003096593 -0.002675514 -0.006066323 -0.017798087 0.006368130 -0.002368520 0.068410392 -0.018736941 0.005669944 0.000700900 0.017515922 0.062253962 0.001727881 0.001192113 0.000569872 0.004328038 0.005446863 -0.004759012 -0.008925183 -0.006573900 0.005467593 0.001841304 0.000290215 -0.000886924 -0.009676432 0.002888518 0.002775232 -0.003905558 0.012400159 -0.001182225 -0.051514394 0.019410746 -0.006037379 0.002046594 -0.010091322 -0.008828245 -0.002142878 -0.014889000 -0.053769000 0.004585260 0.010912910 0.006558709 -0.005391423 -0.002266658 -0.000216038 0.001592547 0.000617376 -0.000900990 0.002148003 0.000254803 -0.001675255 -0.003282377 0.000912401 0.000860228 -0.000854051 0.002550744 -0.000422690 0.002354291 0.000115128 0.000657020 0.004959619 0.000573692 0.008203262 0.004786900 -0.003025327 0.001637639 0.000897169 -0.000430941 -0.005128877 -0.000874578 -0.001454252 0.001083245 0.002900431 -0.004749286 0.004459917 0.003216882 -0.005089032 -0.001664583 -0.000520303 -0.006864281 0.001288050 0.068410392 0.014299587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -801.507374462801 -801.507501522927 -0.000127060126 -801.507501315564 0.000000207363 -801.507502071260 -0.000000755696 -801.507473829277 0.000028241983 -801.507473786421 0.000000042856 -801.507474058239 -0.000000271817 -801.507474142931 -0.000000084692 -801.507474182796 -0.000000039865 -801.507474184336 -0.000000001540 -801.507474184381 -0.000000000045 -801.507474184393 -0.000000000012 -801.507474184 12 7.978380474642e+02 -4.075333126979e+03 1.376312404896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816193 -18.809459 -18.807620 -18.762408 -18.760655 -10.070963 -10.034421 -9.988206 -9.957840 -9.952209 -9.941133 -9.928102 -9.924299 -9.922774 -9.921039 -9.893190 -1.044977 -1.010531 -0.970337 -0.939414 -0.931616 -0.797764 -0.716900 -0.712649 -0.688261 -0.658922 -0.615195 -0.586045 -0.564333 -0.540547 -0.504755 -0.485477 -0.475673 -0.440242 -0.434456 -0.427297 -0.426189 -0.419809 -0.407996 -0.402726 -0.393921 -0.382185 -0.376917 -0.367259 -0.355910 -0.347794 -0.342439 -0.333559 -0.328043 -0.321765 -0.306343 -0.298441 -0.276703 -0.260773 -0.253673 -0.246048 -0.240806 -0.232212 -0.226305 -0.092299 -0.052727 -0.019082 -0.002891 0.033289 0.040594 0.083394 0.090086 0.094634 0.101038 0.107358 0.123361 0.125925 0.129080 0.152153 0.155199 0.158244 0.159696 0.171493 0.172033 0.180655 0.187464 0.198004 0.203660 0.208506 0.217808 0.225018 0.233769 0.246064 0.255448 0.259394 0.264246 0.266965 0.271464 0.281722 0.285570 0.288525 0.306484 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2.826630 1.570014 1.644370 1.644041 1.677633 1.683046 1.778796 1.585543 1.623476 1.602127 1.793735 1.621849 1.550960 1.511225 1.483482 1.534109 1.420234 1.893961 1.553763 1.627862 1.796561 1.438105 1.531804 1.430711 1.639710 1.374114 1.532519 1.399334 1.495105 1.491931 2.114271 1.768747 2.197316 2.276925 2.379875 1.558017 2.057311 2.247054 2.044450 1.849712 1.554585 2.491771 1.979120 2.504062 2.112878 1.908273 1.621998 1.497993 1.376595 1.229558 1.685733 1.276303 1.331043 1.761842 1.142318 1.462579 1.785460 1.169291 1.346177 1.462609 1.842182 1.329467 1.428407 1.841731 2.276604 1.342437 1.326580 1.262385 1.747957 1.578491 1.688572 1.535234 1.523426 1.698923 1.543935 1.644266 1.498185 1.657594 1.923484 1.549693 1.959092 1.781931 1.489157 1.699616 1.736778 1.964578 1.922360 2.291760 2.174972 1.753957 1.900087 2.120274 1.845379 2.211228 1.937355 2.757550 1.808717 2.546078 1.786987 2.472357 2.280302 2.198514 2.931837 2.827810 2.092751 2.591150 2.366190 2.567360 2.629787 2.544716 2.684224 2.759774 2.660469 2.675435 2.768043 2.838183 2.781997 2.842759 2.806465 2.830409 2.841415 2.935928 2.869718 2.804986 2.838400 2.772850 2.867739 2.816370 2.884515 2.550564 2.622926 2.537132 2.600805 2.701716 2.700056 2.906920 3.040778 2.736246 2.986838 2.997316 2.850232 3.081801 2.943902 5.069423 5.165711 5.346688 5.378411 5.395841 57.408689 57.394348 57.406343 57.407235 57.390564 57.404597 57.401669 57.380607 57.396868 57.395766 57.382151 105.849209 105.843989 105.845616 105.842595 105.839544 7.978380474642D+02 PT2276.900S 2017-10-10T18:37:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.279947 -0.230616 -0.281575 -0.210533 -0.213199 0.129387 0.257035 -0.301322 -0.357745 -0.237324 -0.197528 0.175171 -0.259933 0.301604 -0.691832 -0.502608 0.272026 0.261939 0.237583 0.237928 0.234100 0.223738 0.223990 0.230948 0.264391 0.239711 0.243010 0.231601 0.00000 -10.07096 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81619 -18.80946 -18.80762 -18.76241 -18.76066 -10.07096 -10.03442 -9.98821 -9.95784 -9.95221 -9.94113 -9.92810 -9.92430 -9.92277 -9.92104 -9.89319 -1.04498 -1.01053 -0.97034 -0.93941 -0.93162 -0.79776 -0.71690 -0.71265 -0.68826 -0.65892 -0.61520 -0.58604 -0.56433 -0.54055 -0.50475 -0.48548 -0.47567 -0.44024 -0.43446 -0.42730 -0.42619 -0.41981 -0.40800 -0.40273 -0.39392 -0.38219 -0.37692 -0.36726 -0.35591 -0.34779 -0.34244 -0.33356 -0.32804 -0.32176 -0.30634 -0.29844 -0.27670 -0.26077 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85935 0.94565 0.89979 0.99437 1.27777 1.17188 0.18771 0.42748 0.37433 1.13239 0.85928 0.95477 0.88659 1.01013 1.22984 1.18101 0.18810 0.41572 0.37265 1.13239 0.85929 0.94995 0.89583 1.18308 1.00396 1.22912 0.38954 0.20972 0.44010 1.13253 0.85914 0.97412 0.86901 1.06680 1.26155 1.04874 0.25195 0.40597 0.37772 1.13253 0.85915 0.97538 0.85585 1.25569 1.09303 1.03347 0.41905 0.40340 0.22189 1.17430 0.81387 0.75081 0.46419 0.90906 0.87714 0.83606 -0.11232 -0.02892 0.18181 1.17445 0.81385 0.77267 0.34381 0.75844 0.94484 0.81994 -0.00443 -0.02984 0.14261 1.17441 0.81399 0.75619 0.57005 0.90044 0.93592 0.76689 0.11148 0.06714 0.21537 1.17436 0.81407 0.75423 0.54386 0.91940 0.90489 0.80090 0.09149 0.11572 0.23395 1.17439 0.81416 0.75398 0.53201 0.92336 0.90309 0.78572 0.14860 -0.00940 0.20778 1.17444 0.81414 0.76005 0.52214 0.89585 0.93365 0.76639 0.00359 0.13502 0.19400 1.17460 0.81381 0.80202 0.24339 0.81190 0.89097 0.74810 0.08729 0.06753 0.15281 1.17446 0.81418 0.75258 0.60884 0.76421 0.90098 0.90522 0.07180 0.11921 0.15070 1.17454 0.81423 0.80860 0.13459 0.80906 0.78281 0.84480 0.08194 0.13123 0.10822 1.17422 0.81441 0.72779 0.67354 0.90363 0.88880 0.92786 0.18200 0.15728 0.21555 1.17437 0.81432 0.75189 0.67109 0.97276 0.68130 0.97408 0.19322 0.06622 0.20070 0.51093 0.21056 0.51035 0.22835 0.51483 0.24945 0.51472 0.24794 0.51062 0.25132 0.51584 0.25491 0.50680 0.27502 0.50818 0.26139 0.50795 0.24073 0.50947 0.24558 0.50956 0.24711 0.51316 0.25454 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.270640 -0.230458 -0.292977 -0.247514 -0.249435 0.134006 0.263669 -0.311887 -0.352871 -0.233686 -0.199279 0.207587 -0.262165 0.309989 -0.665099 -0.499954 0.278511 0.261299 0.235720 0.237340 0.238058 0.229260 0.218187 0.230431 0.251325 0.244948 0.243332 0.232303 0.00000 -3.87404371e-01 -7.97858501e-02 3.14487668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9847 -0.2028 0.7993 1.2844 -71.9796 -75.6552 -99.3028 -1.6710 0.0828 -5.5931 10.3329 6.6574 -16.9903 -1.6710 0.0828 -5.5931 19.0572 -0.4700 -0.6716 -41.5265 3.7867 13.6352 -16.4981 -1.5360 4.2112 3.2438 -2925.4299 -1408.1955 -335.1598 -63.8313 10.5707 79.3496 64.8741 28.9886 147.2111 -760.4631 -646.7077 -319.4645 44.8605 -3.9355 23.9332 0 -801.5074742 7.69E-9 5.639E-5 7.6822568,4.9495972,-12.631854,-1.2423694,0.0615407,-4.1583668 C01 [X(C11H12O5)] -0.3874044 -0.0797859 0.3144877 @ -0.000110605 0.000128623 0.000034262 -0.000081371 0.000041379 0.000096896 0.000074679 -0.000006027 -0.000013057 0.000092466 -0.000092257 0.000003881 -0.000022471 0.000013759 -0.000051459 0.000010501 -0.000162760 0.000020383 0.000143045 -0.000045985 -0.000056949 -0.000012471 0.000047043 0.000022487 -0.000009554 -0.000010619 0.000011752 -0.000010757 0.000003263 -0.000011025 -0.000006873 -0.000017062 -0.000002494 -0.000231799 0.000201005 0.000003519 0.000030710 -0.000088683 -0.000016564 0.000114228 -0.000047226 -0.000057961 -0.000023480 0.000040778 -0.000026846 0.000002749 -0.000070138 0.000003695 0.000007540 0.000000057 -0.000010606 -0.000008526 0.000003874 -0.000000446 0.000010015 0.000005375 -0.000003487 0.000010767 0.000006434 0.000000012 0.000004777 0.000022234 0.000008776 0.000013333 0.000005973 0.000011177 0.000025312 0.000003334 0.000011922 -0.000004596 -0.000021887 0.000025893 -0.000000703 -0.000029075 -0.000002152 -0.000015246 0.000012254 -0.000013514 0.000002421 0.000028421 0.000018842 -0.000004090 0.000027913 -0.000006939 212.1146999999999 AuxInfo=1/0/N:15,16,13,10,11,8,9,6,7,12,14,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s3s4s6;s2;s1s2s5;s13;s3;s8;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000185397 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1146999999999 0 1 AuxInfo=1/0/N:15,16,13,10,11,8,9,6,7,12,14,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s3s4s6;s2;s1s2s5;s13;s3;s8;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13167.inp" -scrdir="/scratch/" chk=000185397-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 000185397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000202 0.000072 0.070335 0.022518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.683823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.6752253105 184 432 184 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1146999999999 AuxInfo=1/0/N:15,16,13,10,11,8,9,6,7,12,14,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s3s4s6;s2;s1s2s5;s13;s3;s8;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.218621 0.000000 4.377804 5.454026 0.000000 2.831805 3.285880 2.322878 0.000000 2.363735 2.350423 4.376074 2.951401 0.000000 2.503966 4.298764 2.391041 2.457323 3.234382 0.000000 1.419862 3.550156 3.732129 3.004888 2.839237 1.424966 0.000000 3.767814 5.685829 2.720915 3.706455 4.404889 1.422680 2.437469 0.000000 2.389817 4.522093 4.855978 4.408314 3.824479 2.468712 1.408673 2.817388 0.000000 4.234579 6.341822 4.127017 4.914791 5.094121 2.467553 2.818903 1.407371 2.444953 0.000000 3.697137 5.853577 5.015535 5.197543 4.856663 2.851542 2.440745 2.442078 1.409842 1.415023 0.000000 2.997520 4.120334 1.401446 1.255623 3.238829 1.491104 2.551324 2.525816 3.842808 3.825716 4.341339 0.000000 3.615011 1.498151 6.210887 4.057686 2.795419 5.417218 4.832450 6.789080 5.823532 7.528571 7.112883 5.016330 0.000000 1.407653 1.369731 4.524562 2.693867 1.244953 3.141002 2.431620 4.473832 3.476059 5.118914 4.715617 3.186632 2.420227 0.000000 4.334863 2.495726 7.351209 5.343648 3.310385 6.281369 5.498906 7.563371 6.223703 8.106616 7.515847 6.137159 1.530065 3.174077 0.000000 5.336853 5.931600 1.480362 2.705585 5.077822 3.751749 4.974894 4.200294 6.209042 5.605227 6.474504 2.432452 6.440534 5.240765 7.712355 0.000000 4.655804 6.408020 2.307248 3.959019 5.044292 2.162164 3.421414 1.092638 3.909918 2.178111 3.437859 2.704138 7.410458 5.221234 8.275714 3.699327 0.000000 2.556576 4.452096 5.829354 5.066990 4.103640 3.444910 2.155034 3.910768 1.093744 3.447676 2.191464 4.704261 5.752758 3.613819 5.957184 7.120983 5.003144 0.000000 5.328957 7.430749 4.742151 5.855698 6.094920 3.455002 3.913535 2.171462 3.438604 1.094650 2.182216 4.696045 8.595242 6.192794 9.151490 6.184429 2.510843 4.359246 0.000000 4.560795 6.678621 6.079350 6.275219 5.739548 3.946640 3.431081 3.437122 2.171968 2.184056 1.095120 5.436256 7.939304 5.593230 8.204185 7.546565 4.348673 2.526746 2.521028 0.000000 3.884251 2.122054 5.653724 3.657805 2.515928 5.206710 4.890983 6.535657 6.008689 7.409358 7.184491 4.610574 1.103878 2.552077 2.193300 5.750366 7.027241 6.118809 8.436270 8.082285 0.000000 4.244797 2.047774 6.730890 4.467829 3.796803 6.097631 5.543207 7.507163 6.567778 8.295559 7.886447 5.564504 1.101017 3.244869 2.197818 6.804845 8.096162 6.469399 9.373874 8.721734 1.808278 0.000000 5.384655 3.446960 8.071480 6.081952 4.139648 7.211477 6.525255 8.490967 7.290695 9.092738 8.557080 6.938828 2.166915 4.154886 1.105885 8.285196 9.140018 7.047357 10.123892 9.254832 2.559238 2.534875 0.000000 4.461188 2.723929 7.975838 5.903623 3.966241 6.677683 5.710983 7.955396 6.272953 8.370459 7.621038 6.679326 2.182306 3.565261 1.103653 8.425533 8.757323 5.830247 9.427445 8.217394 3.108590 2.552243 1.789756 0.000000 4.177526 2.813283 7.117231 5.339073 2.815818 5.924842 5.141355 7.098497 5.756217 7.555232 6.962218 5.940679 2.182173 3.000704 1.102895 7.611795 7.825452 5.515190 8.557607 7.609234 2.516517 3.111086 1.788670 1.797497 0.000000 5.378209 5.625655 2.129799 2.694329 4.668082 4.101469 5.189304 4.721612 6.485510 6.114321 6.879521 2.724572 5.894848 4.991662 7.127425 1.102994 4.332106 7.330201 6.758138 7.961416 5.077775 6.282939 7.592435 7.936468 7.026300 0.000000 5.376349 5.849801 2.131273 2.678475 5.439821 4.098504 5.189839 4.694721 6.463116 6.072925 6.839171 2.722151 6.407076 5.366888 7.792473 1.103035 4.302266 7.309825 6.707585 7.912631 5.818373 6.605190 8.369943 8.429970 7.838061 1.797041 0.000000 6.295869 7.006226 2.056132 3.773500 6.006838 4.446667 5.776817 4.581796 6.908575 5.941880 6.980852 3.314068 7.503634 6.252092 8.741955 1.098985 3.845678 7.884795 6.347368 8.012852 6.774669 7.885703 9.295325 9.478368 8.588718 1.816771 1.817187 0.000000 C11H12O5 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 0 212.1146999999999 AuxInfo=1/0/N:15,16,13,10,11,8,9,6,7,12,14,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:28OOOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s3s4s6;s2;s1s2s5;s13;s3;s8;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7120205 0.3797511 0.2660245 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= 7260 NPrTT= 37500 LenC2= 6541 LenP2D= 21560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.85D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.155770990262 -800.976261631024 0.179509359238 -801.366927131493 -0.390665500470 -801.411779227765 -0.044852096271 -801.498830126717 -0.087050898953 -801.506264756288 -0.007434629570 -801.507226518353 -0.000961762065 -801.507384555313 -0.000158036960 -801.507417015010 -0.000032459697 -801.507420128829 -0.000003113819 -801.507441990644 -0.000021861815 -801.507442020554 -0.000000029910 -801.507442187649 -0.000000167095 -801.507442229527 -0.000000041878 -801.507442234488 -0.000000004961 -801.507442234825 -0.000000000337 -801.507442234856 -0.000000000031 -801.507442234872 -0.000000000016 -801.507442235 18 7.978381541427e+02 -4.075333326419e+03 1.376312504731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022822. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 2.84D+02 7.61D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 1.48D+02 3.22D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 5.64D-01 1.04D-01. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 2.69D-04 1.09D-03. 62 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 3.74D-08 1.88D-05. 9 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 3.66D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 8.92D-16 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.091 -12.883 158.505 13.750 2.098 81.602 298.612 -24.900 279.312 52.156 10.737 157.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1311.200S 2017-10-10T18:43:11.000+02:00 -18.81619 -18.80946 -18.80762 -18.76239 -18.76067 -10.07097 -10.03441 -9.98821 -9.95784 -9.95221 -9.94113 -9.92810 -9.92430 -9.92277 -9.92104 -9.89319 -1.04498 -1.01053 -0.97034 -0.93942 -0.93161 -0.79776 -0.71690 -0.71265 -0.68826 -0.65892 -0.61520 -0.58604 -0.56433 -0.54055 -0.50475 -0.48548 -0.47567 -0.44024 -0.43445 -0.42729 -0.42619 -0.41981 -0.40800 -0.40273 -0.39392 -0.38218 -0.37691 -0.36726 -0.35591 -0.34779 -0.34244 -0.33356 -0.32805 -0.32177 -0.30634 -0.29844 -0.27670 -0.26077 -0.25367 -0.24605 -0.24081 -0.23221 -0.22630 -0.09230 -0.05273 -0.01909 -0.00289 0.03329 0.04060 0.08339 0.09009 0.09463 0.10104 0.10735 0.12336 0.12593 0.12907 0.15215 0.15521 0.15825 0.15970 0.17149 0.17204 0.18066 0.18747 0.19800 0.20366 0.20849 0.21781 0.22501 0.23378 0.24606 0.25547 0.25939 0.26425 0.26694 0.27144 0.28172 0.28556 0.28853 0.30651 0.30976 0.31214 0.32837 0.34194 0.34742 0.35552 0.36548 0.36850 0.37370 0.38989 0.39629 0.40836 0.41433 0.42206 0.43159 0.44088 0.45799 0.46086 0.48419 0.49340 0.51467 0.53033 0.54455 0.59409 0.60153 0.60410 0.62304 0.64042 0.65581 0.66946 0.69111 0.72055 0.73261 0.77829 0.78709 0.80135 0.81531 0.83730 0.83907 0.84984 0.86933 0.88603 0.89318 0.91849 0.92769 0.94066 0.94613 0.97284 1.00046 1.01746 1.02994 1.04265 1.05063 1.07599 1.07894 1.09528 1.11741 1.12441 1.15263 1.17502 1.21901 1.22522 1.25458 1.31515 1.36607 1.46212 1.65707 1.67321 1.73729 1.75584 1.81292 22.25951 22.36904 22.48223 22.49951 22.50572 22.55795 22.56777 22.61404 22.65659 22.66588 22.75963 41.50210 41.51213 41.53299 41.54151 41.58427 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.270582 -0.230435 -0.293019 -0.247519 -0.249360 0.134193 0.263674 -0.311938 -0.353015 -0.233677 -0.199250 0.207595 -0.262106 0.309787 -0.665010 -0.499956 0.278520 0.261337 0.235703 0.237326 0.238053 0.229228 0.218175 0.230405 0.251283 0.244957 0.243320 0.232309 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 O O O O O C C C C C C C C C C C -0.270582 -0.230435 -0.293019 -0.247519 -0.249360 0.134193 0.263674 -0.033418 -0.091678 0.002026 0.038076 0.207595 0.205175 0.309787 0.034853 0.220631 0.00000 3.94084594e-01 1.43574357e-01 2.81451102e-01 1.72091063e+02 -1.28833825e+01 1.58504601e+02 1.37498972e+01 2.09815501e+00 8.16022179e+01 -12.4875 -5.5310 -0.0004 0.0010 0.0012 3.7690 20.0505 31.3652 52.3696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1880 31.2100 52.2490 73.7576 91.5287 98.7172 101.1517 140.9154 165.9133 172.5645 199.1582 258.9387 267.4524 286.3787 309.1671 335.6677 394.7831 436.1898 440.7006 484.6689 515.2140 603.6018 639.1455 647.1976 666.9791 679.2244 752.6085 759.3834 781.2474 794.1342 803.2696 828.3468 888.2878 919.5840 940.5478 971.7863 999.2367 1026.8649 1037.6785 1049.8376 1094.3643 1114.3359 1121.6403 1142.8433 1151.2852 1161.4360 1173.2379 1202.8970 1244.8292 1270.7021 1278.1317 1356.6654 1384.7310 1389.2402 1422.2523 1432.4490 1450.9242 1457.4501 1461.8057 1463.8576 1472.3197 1484.3777 1575.8538 1609.2287 1626.7038 1656.8042 2992.8900 3004.3350 3035.0588 3088.1375 3095.9332 3106.1367 3123.9710 3141.0913 3148.2920 3158.8818 3175.5453 3186.7660 3.6557 4.1493 3.9316 3.7338 1.8113 1.8270 4.1471 6.0305 3.9174 3.6450 1.5239 3.1358 5.0683 6.4528 3.8342 4.9399 6.3616 3.8717 3.8375 5.5561 4.4410 6.3150 6.0398 6.5553 9.1300 4.8743 3.4529 4.6197 1.6830 1.5668 3.5035 2.7936 1.4867 6.1277 3.8746 1.3774 1.3409 3.8862 2.7187 3.9786 2.1939 1.2641 1.8291 2.3170 2.4373 1.7331 1.0792 3.5413 3.6646 1.4812 1.1236 1.2593 10.6488 1.2364 1.2327 2.1358 1.0499 1.0856 1.0617 1.0525 2.5743 1.0543 6.8886 7.5652 9.0488 10.3404 1.0360 1.0295 1.0604 1.0971 1.1024 1.1045 1.1069 1.0866 1.1047 1.0920 1.0963 1.0971 0.0008 0.0024 0.0063 0.0120 0.0089 0.0105 0.0250 0.0706 0.0635 0.0640 0.0356 0.1239 0.2136 0.3118 0.2159 0.3279 0.5842 0.4340 0.4391 0.7690 0.6946 1.3556 1.4537 1.6178 2.3930 1.3249 1.1523 1.5696 0.6052 0.5822 1.3319 1.1294 0.6912 3.0530 2.0195 0.7664 0.7888 2.4143 1.7248 2.5836 1.5481 0.9248 1.3558 1.7830 1.9034 1.3775 0.8752 3.0190 3.3458 1.4092 1.0815 1.3656 12.0304 1.4059 1.4691 2.5821 1.3023 1.3586 1.3366 1.3288 3.2878 1.3687 10.0789 11.5427 14.1077 16.7236 5.4674 5.4750 5.7550 6.1646 6.2255 6.2785 6.3644 6.3167 6.4515 6.4201 6.5132 6.5645 0.9658 2.7215 1.2440 2.2197 2.4845 0.0878 1.9080 1.5503 2.6080 2.3751 2.2288 2.2503 0.0693 1.6938 31.6644 11.2905 5.5075 0.5538 0.5879 1.3210 6.0466 1.6059 1.6307 11.8355 19.0284 37.1320 10.4871 3.2029 29.6186 37.1521 24.6454 19.3389 1.1144 23.9529 14.3766 3.9318 0.0792 102.6545 46.0693 158.9446 77.6225 0.0435 26.9851 585.7707 563.0646 26.3605 17.7712 17.1605 229.5982 21.2655 7.1572 6.2391 3.7636 24.3786 26.3706 12.4915 14.8697 16.2241 10.5749 14.0002 45.2038 14.3890 20.5980 49.3639 250.5712 195.4895 18.8663 36.6924 24.2478 33.2907 2.1010 24.9577 31.8025 3.1760 16.6441 16.2252 6.1942 7.7566 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.05 0.01 0.02 0.08 0.04 0.08 0.02 -0.14 -0.04 0.02 0.18 -0.03 -0.15 0.08 0.01 0.01 0.01 0.00 0.02 0.02 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.02 0.03 0.01 0.01 0.08 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