Gaussian 09 GINC-KIMIK2029 CBGUSER 000248696 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 222.1805999999999 0 1 AuxInfo=1/0/N:11,12,16,17,15,7,9,8,13,18,10,5,14,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s4;s1s4;s4;s5;s6;s2s5;s7;s9s11;s8;s3s13;s14;s15;s16;s3s17;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10095.inp" -scrdir="/scratch/" chk=000248696.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 000248696 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 2 6 10 14 18 5 6 7 8 10 9 11 19 13 20 12 21 22 12 23 24 14 25 15 16 26 17 27 18 28 29 1.2642 1.4091 1.401 1.3672 1.356 1.439 1.4229 1.4277 1.4689 1.3829 1.4285 1.3739 1.0913 1.3408 1.099 1.3728 1.092 1.0926 1.4263 1.0907 1.0902 1.4741 1.0938 1.4118 1.3964 1.0873 1.3976 1.0904 1.405 1.0867 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 1 14 5 5 6 4 4 8 1 1 4 4 4 11 5 5 13 6 6 12 2 2 5 7 7 12 9 9 11 8 8 14 3 3 13 14 14 16 15 15 17 16 16 18 3 3 17 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 10 18 6 7 7 8 10 10 4 9 9 11 19 19 13 20 20 12 21 21 5 22 22 12 23 23 11 24 24 14 25 25 13 15 15 16 26 26 17 27 27 18 28 28 17 29 29 121.2864 121.703 118.3647 117.0434 124.3174 118.6374 120.5089 117.8439 121.6395 120.4807 119.0919 120.4273 120.073 118.9949 120.9314 123.1211 115.3156 121.5631 119.3605 118.4489 122.1906 121.6423 115.1489 123.2064 120.9262 120.5572 118.5166 120.5737 120.738 118.6883 123.3391 121.6231 115.0363 117.9328 121.8261 120.2406 118.9077 120.5306 120.5614 119.5668 120.149 120.2842 118.4474 120.9886 120.564 122.8872 115.8341 121.2787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 2 2 1 1 18 18 14 14 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 1 1 4 4 4 4 19 19 5 5 20 20 6 6 21 21 7 7 23 23 8 8 25 25 3 3 13 13 14 14 26 26 15 15 27 27 16 16 28 28 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 6 6 10 10 14 14 18 18 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 4 9 5 22 13 15 17 29 8 10 8 10 1 9 1 9 11 19 11 19 13 20 13 20 2 22 2 22 12 21 12 21 12 23 12 23 14 25 14 25 11 24 11 24 9 24 9 24 3 15 3 15 16 26 16 26 17 27 17 27 18 28 18 28 3 29 3 29 -0.0787 -0.0613 -179.905 0.0658 -179.3809 179.8362 0.0936 0.0082 -179.9709 178.7943 -0.2118 -1.7117 179.2823 0.2054 -179.953 -179.3185 0.523 -179.939 -0.2247 -0.4524 179.2619 128.9938 -50.8093 -52.0385 128.1583 0.0861 179.4875 -178.9081 0.4934 179.5914 -0.3569 -0.2524 179.7994 0.114 -179.9638 -179.5947 0.3274 -179.9814 -0.4359 -0.1903 179.3553 -0.0961 179.9808 179.8501 -0.073 0.1675 -179.9078 -179.7562 0.1685 15.8434 -164.4098 -163.7295 16.0173 -0.1835 -179.9882 -179.9203 0.2751 0.1697 -179.8613 179.9743 -0.0567 -0.0737 179.9135 179.9573 -0.0554 -0.0177 179.9603 179.995 -0.027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7401 LenP2D= 24609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.12D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.01076 0.01652 0.01676 0.01700 0.01729 0.01856 0.01881 0.01943 0.01955 0.02006 0.02025 0.02043 0.02048 0.02077 0.02085 0.02094 0.02094 0.02129 0.02162 0.02182 0.02222 0.02262 0.02335 0.02881 0.03295 0.14717 0.15502 0.15649 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16048 0.16195 0.21262 0.21516 0.21991 0.22042 0.22168 0.22426 0.22909 0.24041 0.24571 0.24837 0.24938 0.25102 0.26267 0.30289 0.33848 0.34040 0.34421 0.34556 0.34596 0.34686 0.34739 0.34772 0.34804 0.35135 0.35193 0.35858 0.36729 0.38075 0.39272 0.39503 0.40896 0.40976 0.41997 0.43649 0.44227 0.45534 0.46009 0.47516 0.48385 0.50293 0.51470 0.53546 0.57064 0.61337 RFO step: Lambda=-1.08215581D-07. 1 2 0.00099563 0.00000062 0.00000036 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.55758 2.64828 2.61721 2.60736 2.56566 2.73413 2.73637 2.70826 2.76917 2.67031 2.70625 2.64001 2.06760 2.58957 2.07244 2.63473 2.06800 2.06707 2.70815 2.07028 2.06943 2.77941 2.07484 2.69008 2.66578 2.07027 2.67076 2.06917 2.67946 2.06768 2.07205 2.07149 2.08811 2.06138 2.03572 2.18158 2.06583 2.12578 2.02109 2.13599 2.15809 2.02704 2.09800 2.10134 2.09637 2.08545 2.19874 2.06758 2.01686 2.09508 2.04925 2.13885 2.19125 1.97349 2.11828 2.11070 2.08924 2.08325 2.09534 2.10041 2.08743 2.15171 2.11083 2.02052 2.06113 2.12238 2.09968 2.08550 2.09017 2.10751 2.07512 2.10191 2.10616 2.06330 2.12025 2.09963 2.15868 2.02128 2.10322 0.00917 -0.02831 3.12549 0.02267 -3.09974 -3.13778 0.00253 -0.00056 -3.14111 3.12838 0.01341 -0.02434 -3.13931 0.01611 -3.13816 -3.11513 0.01379 3.13935 -0.00913 -0.01355 3.12116 2.86259 -0.27900 -0.30739 2.83420 -0.03360 3.08732 3.13479 -0.02748 3.12471 -0.01305 -0.00513 3.14029 0.00471 -3.13990 -3.13004 0.00853 3.12249 -0.03701 -0.01910 3.10459 -0.00402 -3.14094 3.13355 -0.00338 0.00432 3.14129 -3.13426 0.00271 0.00382 -3.13651 -3.12073 0.02213 -0.00280 3.13998 3.13748 -0.00292 0.00104 -3.14081 3.14143 -0.00042 0.00082 3.14112 -3.14052 -0.00021 -0.00111 3.13939 -3.14143 -0.00093 0.00010 0.00004 0.00000 0.00003 -0.00001 0.00001 -0.00004 -0.00005 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00007 -0.00001 0.00000 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00006 0.00000 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00017 0.00019 0.00001 0.00001 0.00005 -0.00008 -0.00009 0.00003 -0.00012 -0.00009 0.00010 0.00000 0.00007 0.00000 0.00012 0.00000 0.00000 -0.00011 0.00001 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00005 -0.00004 -0.00001 -0.00003 0.00003 0.00006 0.00005 -0.00011 0.00002 -0.00005 0.00004 -0.00003 0.00001 0.00002 -0.00015 0.00014 0.00002 -0.00004 0.00007 -0.00003 0.00001 -0.00010 0.00010 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00002 -0.00015 0.00014 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00011 0.00006 0.00004 0.00004 -0.00005 -0.00033 0.00014 0.00009 -0.00024 -0.00017 -0.00010 -0.00025 -0.00018 0.00005 0.00007 0.00012 0.00014 -0.00005 -0.00006 -0.00012 -0.00013 -0.00029 -0.00069 -0.00036 -0.00076 0.00007 0.00016 0.00013 0.00023 -0.00005 0.00000 -0.00007 -0.00002 0.00004 0.00003 0.00005 0.00003 -0.00035 -0.00037 0.00003 0.00002 -0.00002 0.00003 -0.00007 -0.00002 0.00003 -0.00001 0.00005 0.00000 -0.00061 -0.00107 -0.00059 -0.00106 -0.00023 -0.00021 0.00025 0.00027 0.00009 0.00011 0.00007 0.00009 0.00013 0.00011 0.00011 0.00009 -0.00023 0.00012 -0.00021 0.00014 0.00006 0.00004 -0.00002 0.00006 -0.00002 0.00004 -0.00005 -0.00006 -0.00007 -0.00005 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00009 -0.00002 0.00000 -0.00007 -0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00006 0.00007 0.00001 0.00010 -0.00009 -0.00001 -0.00029 -0.00006 0.00035 -0.00005 0.00003 0.00001 0.00002 0.00009 -0.00011 0.00021 -0.00014 -0.00007 -0.00002 0.00015 -0.00014 0.00000 -0.00019 0.00019 -0.00002 -0.00011 0.00013 0.00001 -0.00013 0.00012 -0.00001 0.00003 -0.00003 0.00000 -0.00005 0.00005 0.00002 -0.00006 0.00004 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00009 -0.00006 0.00006 0.00005 0.00043 0.00004 -0.00010 0.00013 -0.00010 -0.00035 -0.00029 -0.00008 -0.00002 0.00026 0.00013 0.00001 -0.00012 -0.00011 -0.00017 0.00016 0.00010 0.00140 0.00165 0.00133 0.00157 0.00016 -0.00027 0.00023 -0.00019 -0.00007 -0.00011 0.00006 0.00001 -0.00014 -0.00008 -0.00008 -0.00002 0.00058 0.00028 0.00035 0.00005 -0.00003 -0.00013 0.00001 -0.00009 0.00007 0.00018 0.00002 0.00012 -0.00154 -0.00140 -0.00125 -0.00111 0.00003 0.00005 -0.00012 -0.00009 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00010 0.00001 0.00011 -0.00008 0.00016 -0.00018 0.00007 0.00010 0.00021 0.00017 0.00007 -0.00001 0.00009 -0.00013 -0.00015 -0.00003 -0.00017 -0.00012 0.00012 -0.00001 0.00009 0.00000 0.00013 -0.00002 -0.00002 -0.00020 -0.00001 0.00000 -0.00012 -0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00008 0.00002 -0.00002 0.00009 -0.00011 0.00002 -0.00023 -0.00001 0.00024 -0.00003 -0.00002 0.00005 -0.00001 0.00010 -0.00009 0.00005 0.00000 -0.00005 -0.00006 0.00022 -0.00017 0.00001 -0.00030 0.00029 -0.00002 -0.00018 0.00019 0.00001 -0.00019 0.00018 0.00001 -0.00012 0.00011 -0.00002 -0.00002 0.00005 0.00002 -0.00008 0.00006 -0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00002 -0.00020 0.00000 0.00010 0.00009 0.00039 -0.00029 0.00004 0.00023 -0.00034 -0.00052 -0.00039 -0.00033 -0.00020 0.00031 0.00020 0.00013 0.00002 -0.00016 -0.00023 0.00004 -0.00003 0.00111 0.00096 0.00096 0.00081 0.00022 -0.00011 0.00036 0.00003 -0.00011 -0.00011 -0.00002 -0.00001 -0.00010 -0.00006 -0.00003 0.00001 0.00023 -0.00008 0.00038 0.00007 -0.00005 -0.00011 -0.00005 -0.00011 0.00011 0.00016 0.00006 0.00012 -0.00214 -0.00247 -0.00184 -0.00217 -0.00021 -0.00017 0.00013 0.00017 0.00012 0.00012 0.00007 0.00008 0.00013 0.00021 0.00012 0.00020 -0.00031 0.00028 -0.00039 0.00021 2.55769 2.64849 2.61738 2.60742 2.56566 2.73423 2.73624 2.70812 2.76913 2.67014 2.70612 2.64013 2.06759 2.58967 2.07244 2.63486 2.06798 2.06705 2.70795 2.07027 2.06943 2.77930 2.07482 2.69010 2.66575 2.07025 2.67074 2.06915 2.67943 2.06768 2.07204 2.07142 2.08813 2.06136 2.03581 2.18147 2.06585 2.12555 2.02108 2.13623 2.15806 2.02702 2.09805 2.10132 2.09648 2.08537 2.19880 2.06758 2.01681 2.09502 2.04947 2.13869 2.19126 1.97319 2.11857 2.11068 2.08906 2.08344 2.09535 2.10021 2.08761 2.15172 2.11071 2.02063 2.06111 2.12236 2.09972 2.08552 2.09009 2.10757 2.07510 2.10194 2.10614 2.06333 2.12027 2.09958 2.15869 2.02129 2.10320 0.00897 -0.02830 3.12559 0.02276 -3.09935 -3.13807 0.00257 -0.00034 -3.14145 3.12786 0.01302 -0.02467 -3.13951 0.01641 -3.13796 -3.11500 0.01382 3.13919 -0.00936 -0.01351 3.12113 2.86370 -0.27805 -0.30643 2.83501 -0.03338 3.08721 3.13515 -0.02744 3.12460 -0.01316 -0.00514 3.14028 0.00461 -3.13996 -3.13008 0.00854 3.12272 -0.03709 -0.01872 3.10466 -0.00406 -3.14105 3.13349 -0.00349 0.00443 3.14145 -3.13419 0.00283 0.00167 -3.13898 -3.12257 0.01996 -0.00301 3.13981 3.13761 -0.00275 0.00115 -3.14069 3.14150 -0.00034 0.00095 3.14133 -3.14040 -0.00002 -0.00142 3.13967 3.14137 -0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000019 0.003625 0.000996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.933359e-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 R29 R30 R31 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 2 6 10 14 18 5 6 7 8 10 9 11 19 13 20 12 21 22 12 23 24 14 25 15 16 26 17 27 18 28 29 1.3534 1.4014 1.385 1.3798 1.3577 1.4468 1.448 1.4332 1.4654 1.4131 1.4321 1.397 1.0941 1.3703 1.0967 1.3942 1.0943 1.0938 1.4331 1.0955 1.0951 1.4708 1.098 1.4235 1.4107 1.0955 1.4133 1.095 1.4179 1.0942 1.0965 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 1 14 5 5 6 4 4 8 1 1 4 4 4 11 5 5 13 6 6 12 2 2 5 7 7 12 9 9 11 8 8 14 3 3 13 14 14 16 15 15 17 16 16 18 3 3 17 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 10 18 6 7 7 8 10 10 4 9 9 11 19 19 13 20 20 12 21 21 5 22 22 12 23 23 11 24 24 14 25 25 13 15 15 16 26 26 17 27 27 18 28 28 17 29 29 118.6879 119.6399 118.1085 116.6382 124.9954 118.3635 121.7983 115.7999 122.3835 123.6492 116.1409 120.2063 120.3978 120.1133 119.4877 125.9788 118.4636 115.5576 120.0392 117.4131 122.5473 125.5496 113.0726 121.3686 120.9339 119.7045 119.3614 120.0541 120.3444 119.6009 123.2837 120.9418 115.7672 118.0941 121.6033 120.3026 119.4905 119.7579 120.7516 118.8955 120.4304 120.6741 118.2186 121.4816 120.2997 123.6834 115.8107 120.5059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 6 2 2 1 1 18 18 14 14 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 1 1 4 4 4 4 19 19 5 5 20 20 6 6 21 21 7 7 23 23 8 8 25 25 3 3 13 13 14 14 26 26 15 15 27 27 16 16 28 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 6 6 10 10 14 14 18 18 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 4 9 5 22 13 15 17 29 8 10 8 10 1 9 1 9 11 19 11 19 13 20 13 20 2 22 2 22 12 21 12 21 12 23 12 23 14 25 14 25 11 24 11 24 9 24 9 24 3 15 3 15 16 26 16 26 17 27 17 27 18 28 18 28 3 29 3 0.5254 -1.6219 179.0771 1.2989 -177.6018 -179.7815 0.1449 -0.0324 -179.9722 179.2428 0.7686 -1.3947 -179.869 0.9228 -179.8033 -178.4837 0.7902 179.8712 -0.5229 -0.7764 178.8294 164.0146 -15.9858 -17.612 162.3876 -1.9253 176.8902 179.6103 -1.5742 179.0329 -0.7478 -0.2938 179.9255 0.27 -179.9032 -179.3383 0.4885 178.9054 -2.1203 -1.0942 177.8801 -0.2301 -179.9628 179.539 -0.1937 0.2478 179.9825 -179.5796 0.1551 0.2186 -179.7088 -178.8045 1.2681 -0.1604 179.9076 179.7644 -0.1676 0.0595 -179.9553 179.9907 -0.024 0.0469 179.9729 -179.9383 -0.0123 -0.0636 179.8735 180.0095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:11,12,16,17,15,7,9,8,13,18,10,5,14,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s4;s1s4;s4;s5;s6;s2s5;s7;s9s11;s8;s3s13;s14;s15;s16;s3s17;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.264233 0.000000 7.124664 6.612377 0.000000 2.458480 2.791191 5.145309 0.000000 2.792731 2.430673 4.333132 1.439049 0.000000 1.409094 2.331110 6.533614 1.422870 2.440768 0.000000 3.748429 4.215458 4.985828 1.427679 2.534894 2.451527 0.000000 4.260866 3.783175 2.870750 2.524839 1.468907 3.799089 2.991134 0.000000 2.446142 3.611293 7.557796 2.474674 3.763116 1.428517 2.830673 4.997692 0.000000 2.328653 1.400990 5.255054 2.417111 1.382943 2.732269 3.757745 2.490274 4.159926 0.000000 4.207764 4.989352 6.228928 2.427306 3.771299 2.798747 1.373931 4.364031 2.431211 4.841383 0.000000 3.695947 4.747032 7.421271 2.822386 4.259110 2.418334 2.436430 5.209772 1.372816 5.006701 1.426282 0.000000 5.112091 4.448768 2.435225 3.625963 2.471409 4.817863 4.073652 1.340827 6.050084 3.096453 5.425728 6.288547 0.000000 6.560180 5.893116 1.367211 4.897485 3.844974 6.183501 5.064718 2.478557 7.347342 4.516119 6.388388 7.423801 1.474078 0.000000 7.529293 6.730346 2.428620 6.109986 4.962764 7.311358 6.376740 3.729944 8.526121 5.380676 7.692869 8.680538 2.502453 1.411792 0.000000 8.862663 8.084060 2.808445 7.305649 6.220149 8.571173 7.412615 4.885923 9.740124 6.715313 8.694593 9.784869 3.772752 2.418459 1.396371 0.000000 9.297239 8.632901 2.425209 7.476178 6.536893 8.832375 7.356131 5.094869 9.903956 7.241433 8.575103 9.783470 4.242466 2.768513 2.414310 1.397553 0.000000 8.478791 7.941478 1.355989 6.480511 5.686463 7.878026 6.222261 4.221072 8.867820 6.569641 7.400334 8.654503 3.678056 2.338696 2.755922 2.407867 1.404988 0.000000 4.629626 4.884933 4.085660 2.177059 2.777841 3.437520 1.091281 2.653328 3.921932 4.142761 2.149405 3.432395 3.624658 4.357334 5.705902 6.618136 6.435651 5.253372 0.000000 4.839438 4.506555 2.589443 2.844838 2.178519 4.189595 2.920140 1.098963 5.229927 3.304064 4.235704 5.238479 2.132634 2.742136 4.118985 5.055979 4.967110 3.872931 2.357377 0.000000 2.647780 3.910244 8.584501 3.450881 4.612712 2.172432 3.922414 5.940198 1.092029 4.753897 3.437217 2.162051 6.957085 8.305701 9.437173 10.689930 10.913912 9.907606 5.013637 6.226984 0.000000 3.265218 2.111270 5.196348 3.438278 2.182018 3.820092 4.700222 2.772345 5.245749 1.092566 5.862632 6.093549 3.001969 4.294627 4.938493 6.267684 6.926952 6.426652 4.926158 3.631956 5.797995 0.000000 5.297921 6.064885 6.475140 3.423314 4.673490 3.889048 2.144962 5.032512 3.402676 5.835414 1.090653 2.170050 6.033852 6.815011 8.130532 9.011242 8.750898 7.526196 2.489355 4.753014 4.321769 6.820615 0.000000 4.588088 5.716746 8.372942 3.912145 5.349292 3.417728 3.407531 6.272017 2.145508 6.070929 2.171595 1.090238 7.341888 8.438239 9.700735 10.774390 10.723311 9.565929 4.312644 6.247551 2.511849 7.161216 2.470340 0.000000 4.984041 4.217366 3.373777 3.919039 2.733347 4.902353 4.572931 2.128861 6.176470 2.975665 5.866876 6.567770 1.093765 2.175741 2.675427 4.059874 4.816869 4.500329 4.302272 3.112276 6.988680 2.739883 6.557128 7.621242 0.000000 7.380515 6.489877 3.407717 6.272303 5.049584 7.337865 6.729392 4.043700 8.606535 5.219626 8.044654 8.902683 2.727436 2.176018 1.087323 2.162435 3.404981 3.843002 6.198292 4.660301 9.441527 4.653613 8.581092 9.940357 2.457204 0.000000 9.674015 8.831760 3.898879 8.250381 7.118541 9.469278 8.419202 5.847432 10.666804 7.492164 9.702458 10.760518 4.659320 3.412579 2.160648 1.090434 2.163150 3.403880 7.653648 6.093886 11.588121 6.949947 10.035313 11.755693 4.766030 2.496913 0.000000 10.371945 9.711513 3.400026 8.511712 7.602922 9.882106 8.321340 6.151563 10.925371 8.317718 9.501076 10.749405 5.328580 3.854839 3.407024 2.167501 1.086729 2.169739 7.360844 5.953616 11.948063 7.987660 9.604489 11.662684 5.890695 4.315618 2.506991 0.000000 9.026576 8.589022 2.082753 6.893218 6.258536 8.308891 6.450574 4.822677 9.189421 7.250003 7.521424 8.841427 4.517801 3.311321 3.852034 3.415098 2.185665 1.096800 5.420289 4.254778 10.253696 7.200916 7.512997 9.687259 5.427318 4.938782 4.331083 2.527051 0.000000 1.0496151 0.1912352 0.1652933 -9.94720 -9.94204 -9.93776 -9.93769 -9.93388 -9.92642 -9.92579 -9.92365 -9.92177 -9.92139 -9.92123 -9.92073 -9.91911 -0.96882 -0.88227 -0.80844 -0.77727 -0.74828 -0.73761 -0.72512 -0.69582 -0.68723 -0.62234 -0.60120 -0.58922 -0.58453 -0.55718 -0.51954 -0.50411 -0.48541 -0.47746 -0.46130 -0.44018 -0.43658 -0.42837 -0.40898 -0.40260 -0.40075 -0.39509 -0.38309 -0.37606 -0.36496 -0.35593 -0.34119 -0.33575 -0.33386 -0.31928 -0.30274 -0.28191 -0.26959 -0.26671 -0.25324 -0.23623 -0.21890 -0.21386 -0.16071 -0.10607 -0.08116 -0.06741 -0.06517 -0.03034 -0.00358 0.02799 0.08175 0.08671 0.09617 0.10162 0.11526 0.11781 0.11989 0.12283 0.12507 0.13213 0.14270 0.14987 0.16376 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|29 H 1S|2S 1.15992 0.82999 0.90831 0.78113 1.12835 0.91548 0.83353 0.19821 0.05105 0.25159 1.15992 0.83007 0.90956 0.77039 0.90947 1.13506 0.83398 -0.03932 0.24839 0.26950 1.15973 0.83033 0.88691 0.74575 1.07482 0.90990 0.94762 0.14385 0.17586 0.17842 1.17430 0.81376 0.75241 0.45773 0.92203 0.92033 0.78352 -0.17354 -0.08938 0.19055 1.17434 0.81380 0.76017 0.39746 0.92565 0.92717 0.75982 -0.18452 -0.06518 0.19350 1.17435 0.81374 0.76366 0.41528 0.93357 0.86826 0.78916 0.04119 0.05799 0.21753 1.17434 0.81395 0.75295 0.55320 0.95593 0.90534 0.77084 0.16109 0.06229 0.22779 1.17434 0.81393 0.75117 0.56312 0.90829 0.79659 0.92023 0.03553 0.19833 0.12878 1.17438 0.81400 0.75699 0.53895 0.94282 0.92056 0.75752 0.16435 0.03750 0.20651 1.17439 0.81397 0.76269 0.55085 0.87884 0.93858 0.78019 0.17777 0.19070 0.22454 1.17440 0.81408 0.75725 0.52711 0.91831 0.94105 0.75674 -0.03748 0.15963 0.22910 1.17439 0.81412 0.75691 0.52258 0.92764 0.92989 0.76181 0.05901 0.04408 0.21958 1.17439 0.81393 0.75947 0.51547 0.90941 0.80032 0.91146 0.03746 0.22969 0.13429 1.17440 0.81396 0.77183 0.36484 0.93700 0.81346 0.82598 -0.03651 0.08440 0.07775 1.17435 0.81406 0.75537 0.51257 0.92449 0.84231 0.86527 -0.00025 0.22199 0.21234 1.17441 0.81412 0.75973 0.50816 0.94210 0.82139 0.85005 0.07449 0.13127 0.11617 1.17437 0.81415 0.75747 0.50115 0.94437 0.83115 0.85157 0.12509 0.11687 0.06321 1.17442 0.81415 0.77020 0.49260 0.87447 0.84115 0.87003 0.13982 0.19725 0.19712 0.51607 0.22079 0.50759 0.21430 0.51122 0.22410 0.51397 0.21795 0.51741 0.24569 0.51729 0.24401 0.51593 0.23365 0.51754 0.23886 0.51719 0.23932 0.51648 0.24554 0.51627 0.24007 4.7617 -3.2599 0.1462 5.7725 -87.8617 -105.4527 -103.6291 18.6279 -7.7392 -3.1481 11.1194 -6.4715 -4.6480 18.6279 -7.7392 -3.1481 129.2459 -26.9724 15.2537 15.2660 -70.3153 11.2355 15.0360 8.9425 20.4967 -23.8385 -5945.5571 -1183.8973 -330.7421 168.6626 -55.2910 85.1366 161.8616 35.9055 166.9025 -1404.7978 -1235.7648 -255.9683 -5.3111 -34.0495 -20.7705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:11,12,16,17,15,7,9,8,13,18,10,5,14,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s4;s1s4;s4;s5;s6;s2s5;s7;s9s11;s8;s3s13;s14;s15;s16;s3s17;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.353415 0.000000 7.211698 6.633003 0.000000 2.511887 2.853716 5.200076 0.000000 2.876109 2.488090 4.336247 1.446840 0.000000 1.401408 2.369945 6.599472 1.448023 2.463488 0.000000 3.786026 4.282168 5.108546 1.433152 2.554538 2.474355 0.000000 4.340452 3.822136 2.873478 2.544612 1.465380 3.831032 3.041901 0.000000 2.404836 3.648029 7.653009 2.496846 3.787108 1.432084 2.849512 5.037792 0.000000 2.367249 1.384968 5.272070 2.422756 1.413068 2.711221 3.781572 2.522330 4.141895 0.000000 4.227974 5.064832 6.392430 2.455976 3.812232 2.828851 1.397035 4.437319 2.449282 4.871924 0.000000 3.691135 4.814834 7.566042 2.858903 4.302834 2.448223 2.462476 5.277430 1.394237 5.023053 1.433091 0.000000 5.237347 4.427376 2.445056 3.815973 2.526779 4.981786 4.384235 1.370344 6.272841 3.048842 5.778731 6.601406 0.000000 6.675783 5.892225 1.379753 5.033382 3.881405 6.312083 5.308591 2.500653 7.527783 4.509956 6.682319 7.683924 1.470803 0.000000 7.683309 6.741182 2.447179 6.296844 5.037120 7.490349 6.680544 3.780037 8.769431 5.394522 8.060706 9.015588 2.510488 1.423529 0.000000 9.025440 8.122413 2.841503 7.478613 6.300028 8.744298 7.689262 4.947791 9.970849 6.762058 9.035159 10.098190 3.797218 2.448173 1.410672 0.000000 9.430966 8.679743 2.447264 7.585550 6.586485 8.951324 7.540254 5.137760 10.061228 7.295399 8.810083 9.999843 4.265084 2.794374 2.431913 1.413305 0.000000 8.569148 7.971949 1.357691 6.526255 5.693889 7.938990 6.322750 4.230877 8.953403 6.602358 7.541099 8.782389 3.685180 2.347808 2.765439 2.429602 1.417908 0.000000 4.695351 4.975584 4.252973 2.196466 2.822005 3.472698 1.094128 2.740295 3.943388 4.206809 2.157226 3.449713 3.998675 4.663280 6.065642 6.943613 6.658266 5.386272 0.000000 4.981439 4.681691 2.462896 2.779778 2.209506 4.203406 2.736623 1.096687 5.202875 3.475774 4.087141 5.157007 2.092192 2.661570 4.075691 5.016521 4.897586 3.764094 2.093838 0.000000 2.569428 3.920675 8.665803 3.469925 4.629091 2.165991 3.943191 5.970074 1.094339 4.715840 3.460029 2.187050 7.144361 8.459421 9.650842 10.896157 11.054816 9.982242 5.037191 6.224004 0.000000 3.305621 2.074137 5.173806 3.438335 2.191448 3.800078 4.721300 2.784046 5.228230 1.093847 5.893257 6.110243 2.801700 4.193600 4.835381 6.227856 6.931932 6.430820 4.989855 3.840846 5.759166 0.000000 5.322947 6.143170 6.655326 3.448012 4.709207 3.924327 2.160727 5.102263 3.434155 5.868669 1.095544 2.189423 6.414473 7.140267 8.538476 9.389732 9.010076 7.680378 2.478490 4.553972 4.362523 6.853592 0.000000 4.568348 5.778377 8.542913 3.953823 5.397914 3.445606 3.445628 6.349641 2.164674 6.086071 2.191661 1.095093 7.679282 8.727885 10.072323 11.125659 10.971478 9.719821 4.340485 6.168917 2.536326 7.176951 2.511185 0.000000 5.119326 4.102730 3.408024 4.214570 2.806678 5.151675 5.041965 2.151873 6.527297 2.804624 6.406712 7.054095 1.097956 2.184673 2.677280 4.082936 4.852108 4.529216 4.832676 3.086472 7.285958 2.232893 7.147822 8.144774 0.000000 7.545678 6.478547 3.429076 6.496167 5.137676 7.548265 7.084027 4.096501 8.895051 5.211684 8.473259 9.296982 2.728094 2.185118 1.095537 2.184175 3.433636 3.860422 6.607619 4.637455 9.695208 4.486793 9.056827 10.375267 2.430800 0.000000 9.853329 8.872642 3.936456 8.447142 7.213309 9.665962 8.726351 5.918680 10.929077 7.544669 10.081752 11.113065 4.687218 3.445887 2.180275 1.094955 2.185243 3.432647 8.007785 6.068643 11.824558 6.906820 10.458213 12.150959 4.786731 2.525425 0.000000 10.508144 9.770325 3.423111 8.610479 7.653941 9.994450 8.482449 6.197543 11.070095 8.385637 9.709743 10.944738 5.358147 3.887722 3.436631 2.193119 1.094171 2.184752 7.552656 5.885444 12.079564 8.018564 9.832004 11.888756 5.935720 4.359316 2.543318 0.000000 9.098946 8.629620 2.083730 6.893095 6.249994 8.332610 6.472026 4.825114 9.220759 7.291676 7.570724 8.891106 4.528364 3.321764 3.861443 3.432273 2.188870 1.096479 5.454654 4.141925 10.282047 7.237282 7.558553 9.757259 5.463208 4.956020 4.355113 2.526546 0.000000 1.0566055 0.1850428 0.1581515 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8515 NPrTT= 44367 LenC2= 7359 LenP2D= 24382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.61D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -741.207014150068 -741.260915631024 -0.053901480956 -741.304363659396 -0.043448028372 -741.211162508346 0.093201151051 -741.382252573000 -0.171090064654 -741.387350616475 -0.005098043475 -741.390088059160 -0.002737442685 -741.390589568212 -0.000501509053 -741.390601783459 -0.000012215247 -741.390605545789 -0.000003762330 -741.390602554598 0.000002991191 -741.390602624250 -0.000000069653 -741.390602801637 -0.000000177387 -741.390602904988 -0.000000103351 -741.390602917679 -0.000000012691 -741.390602918174 -0.000000000495 -741.390602918263 -0.000000000089 -741.390602918279 -0.000000000016 -741.390602918 18 7.384260196850e+02 -3.935194503858e+03 1.349353752740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87338810e+00 -1.28254414e+00 5.75219465e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.067012632 -0.044412487 0.003559597 0.052679670 0.056339437 -0.009480389 -0.003081105 -0.004604876 0.006780717 0.000684596 -0.004469620 0.004087630 0.009613338 -0.008636147 0.001899238 -0.001033098 0.002367773 0.000113518 0.017201496 0.009636363 -0.000434131 -0.021081425 -0.004303288 0.013480460 -0.003524705 0.021465124 -0.005842933 -0.005928082 0.004778648 -0.003252936 -0.011166033 -0.012815967 0.002072518 -0.000350285 -0.017432273 0.004404727 0.024145711 0.002887457 -0.008091168 -0.006737433 0.001312059 -0.001326064 -0.002851462 0.001312301 -0.003411904 0.008687626 0.005848794 -0.007502631 0.006777626 -0.005042254 0.005185445 -0.004324519 -0.002880872 0.005072137 0.002259738 -0.001880124 0.000115800 0.006468886 -0.001854396 -0.002881564 -0.001001019 0.001901622 -0.000680030 -0.000780097 -0.000058154 0.001005629 0.001477071 -0.003016661 0.000912856 -0.003210108 -0.001547879 0.000016740 -0.003440372 0.002270446 -0.001575521 -0.002025995 0.003445312 -0.003619751 0.002575183 0.001276534 -0.001676405 0.004600150 -0.002052576 0.001449781 0.000377280 0.000165707 -0.000381368 0.067012632 0.013669978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -741.404464497066 -741.404559582646 -0.000095085580 -741.404558856970 0.000000725676 -741.404560111932 -0.000001254962 -741.404493529112 0.000066582820 -741.404493490805 0.000000038307 -741.404493689249 -0.000000198444 -741.404493808383 -0.000000119135 -741.404493839035 -0.000000030652 -741.404493839546 -0.000000000511 -741.404493839631 -0.000000000084 -741.404493839631 -0.000000000001 -741.404493840 12 7.377258186514e+02 -3.909544634221e+03 1.336929296240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|29 H 1S|2S 1.16010 0.82984 0.91684 0.82560 1.08283 0.89780 0.82840 0.21100 0.08415 0.25140 1.16009 0.82993 0.91704 0.80397 0.88511 1.09099 0.84155 -0.02400 0.26495 0.28203 1.15975 0.83032 0.88731 0.75553 1.08045 0.94413 0.89831 0.16411 0.13487 0.21176 1.17434 0.81377 0.75223 0.46802 0.91515 0.90683 0.78522 -0.17776 -0.10210 0.17474 1.17437 0.81382 0.75786 0.42366 0.92040 0.90847 0.76860 -0.17243 -0.10574 0.17317 1.17438 0.81376 0.76488 0.42631 0.93074 0.86081 0.78846 0.04513 0.05363 0.20487 1.17436 0.81400 0.75174 0.55765 0.94854 0.89192 0.77811 0.14921 0.07926 0.22330 1.17436 0.81390 0.75089 0.58195 0.90743 0.88919 0.81697 0.00149 0.15977 0.18001 1.17441 0.81400 0.75731 0.55318 0.94018 0.90469 0.76060 0.15769 0.04447 0.19770 1.17439 0.81397 0.76214 0.55729 0.88740 0.92563 0.77969 0.13845 0.19743 0.22597 1.17443 0.81409 0.75666 0.54214 0.91272 0.92275 0.76189 -0.03418 0.16366 0.22961 1.17442 0.81414 0.75662 0.53447 0.92670 0.90897 0.76738 0.06808 0.05264 0.21612 1.17440 0.81389 0.75521 0.56159 0.91522 0.86572 0.82389 0.02522 0.17220 0.20052 1.17442 0.81396 0.77074 0.37193 0.93546 0.83025 0.80140 -0.03970 0.02993 0.11495 1.17438 0.81407 0.75519 0.52420 0.91816 0.87486 0.82141 -0.00199 0.20882 0.22389 1.17444 0.81413 0.75924 0.52481 0.93817 0.85689 0.80147 0.08293 0.08704 0.15452 1.17441 0.81417 0.75748 0.51374 0.93843 0.85820 0.81159 0.11527 0.05628 0.13554 1.17444 0.81415 0.77086 0.49625 0.87351 0.88319 0.82140 0.13907 0.19218 0.20468 0.51576 0.24407 0.50990 0.22285 0.50996 0.22537 0.51625 0.23589 0.51513 0.25143 0.51472 0.24900 0.51592 0.25297 0.51397 0.24953 0.51458 0.24272 0.51292 0.25191 0.51631 0.24044 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.087970 -0.051657 -0.066548 0.289550 0.337809 -0.062974 -0.368099 -0.275968 -0.304232 -0.462352 -0.243763 -0.219527 -0.307860 0.196674 -0.312989 -0.193658 -0.175094 -0.369738 0.240171 0.267251 0.264673 0.247856 0.233440 0.236280 0.231104 0.236502 0.242703 0.235171 0.243245 0.00000 2.04953889e+00 -1.23061924e+00 3.04210822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2094 -3.1279 0.7732 6.1253 -85.2579 -103.3116 -107.1221 19.3652 -9.2059 -3.8643 13.3060 -4.7477 -8.5582 19.3652 -9.2059 -3.8643 139.7696 -19.4274 26.8109 24.0689 -63.0387 28.2960 9.6270 5.9587 26.6915 -24.4824 -6111.2060 -1182.3123 -349.6392 129.0203 -86.5590 10.3688 201.0689 48.5020 231.9605 -1412.5402 -1332.0112 -254.1069 -2.9946 -56.5850 -28.8348 0 -741.4044938 8.661E-9 3.596E-5 9.892666,-3.5298284,-6.3628376,14.3975463,-6.8443607,-2.8730294 C01 [X(C15H11N3)] 2.0495389 -1.2306192 0.3042108 @ -0.000089484 -0.000017329 -0.000001047 0.000082031 0.000058253 -0.000024371 0.000010928 -0.000013529 0.000038509 -0.000059768 -0.000022997 -0.000001964 0.000032614 0.000066186 -0.000025460 0.000028423 -0.000083704 0.000048191 0.000039648 0.000064304 -0.000018117 -0.000053130 -0.000054563 -0.000002668 0.000008838 0.000076342 -0.000026091 0.000030233 -0.000069271 0.000013830 -0.000104070 -0.000001373 -0.000003055 0.000088081 -0.000062217 0.000019557 0.000086413 0.000007086 0.000005323 -0.000048590 0.000063485 -0.000014440 0.000039389 -0.000021765 -0.000018324 -0.000016481 -0.000006702 0.000006647 -0.000012431 0.000020711 -0.000011831 -0.000000269 -0.000017396 -0.000038569 -0.000006140 -0.000008431 -0.000000021 -0.000006574 0.000001547 0.000003009 -0.000004594 -0.000030211 0.000009613 -0.000029529 0.000020376 0.000003157 0.000023794 0.000007311 -0.000004949 -0.000013449 0.000021603 -0.000001479 -0.000010687 0.000001065 0.000020034 -0.000007829 -0.000007844 0.000003537 -0.000002868 -0.000004420 0.000002842 -0.000006025 0.000004753 0.000007649 0.000001526 0.000008728 0.000010488 222.1805999999999 AuxInfo=1/0/N:11,12,16,17,15,7,9,8,13,18,10,5,14,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s4;s1s4;s4;s5;s6;s2s5;s7;s9s11;s8;s3s13;s14;s15;s16;s3s17;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000248696 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:11,12,16,17,15,7,9,8,13,18,10,5,14,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s4;s1s4;s4;s5;s6;s2s5;s7;s9s11;s8;s3s13;s14;s15;s16;s3s17;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10692.inp" -scrdir="/scratch/" chk=000248696-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248696 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000044 0.025935 0.007871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.805624e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.4850382209 202 476 202 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:11,12,16,17,15,7,9,8,13,18,10,5,14,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s4;s1s4;s4;s5;s6;s2s5;s7;s9s11;s8;s3s13;s14;s15;s16;s3s17;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.353415 0.000000 7.211698 6.633003 0.000000 2.511887 2.853716 5.200076 0.000000 2.876108 2.488090 4.336247 1.446840 0.000000 1.401407 2.369945 6.599471 1.448023 2.463488 0.000000 3.786025 4.282168 5.108547 1.433152 2.554539 2.474355 0.000000 4.340452 3.822136 2.873478 2.544612 1.465381 3.831032 3.041902 0.000000 2.404835 3.648028 7.653009 2.496846 3.787108 1.432084 2.849512 5.037792 0.000000 2.367249 1.384969 5.272070 2.422756 1.413068 2.711221 3.781573 2.522330 4.141895 0.000000 4.227974 5.064831 6.392429 2.455976 3.812232 2.828851 1.397034 4.437319 2.449282 4.871924 0.000000 3.691135 4.814834 7.566042 2.858903 4.302834 2.448223 2.462476 5.277430 1.394237 5.023053 1.433091 0.000000 5.237347 4.427377 2.445056 3.815973 2.526779 4.981786 4.384236 1.370343 6.272840 3.048842 5.778731 6.601406 0.000000 6.675783 5.892225 1.379754 5.033382 3.881405 6.312083 5.308592 2.500653 7.527783 4.509956 6.682319 7.683925 1.470803 0.000000 7.683309 6.741183 2.447180 6.296844 5.037120 7.490349 6.680545 3.780038 8.769431 5.394522 8.060706 9.015588 2.510488 1.423529 0.000000 9.025440 8.122414 2.841504 7.478613 6.300029 8.744298 7.689262 4.947791 9.970849 6.762058 9.035160 10.098190 3.797218 2.448173 1.410672 0.000000 9.430965 8.679743 2.447264 7.585549 6.586485 8.951323 7.540255 5.137760 10.061228 7.295399 8.810083 9.999843 4.265084 2.794374 2.431913 1.413305 0.000000 8.569148 7.971949 1.357691 6.526255 5.693889 7.938990 6.322750 4.230876 8.953403 6.602357 7.541099 8.782389 3.685180 2.347808 2.765438 2.429602 1.417907 0.000000 4.695351 4.975584 4.252973 2.196465 2.822005 3.472698 1.094128 2.740295 3.943388 4.206809 2.157226 3.449713 3.998676 4.663281 6.065643 6.943614 6.658266 5.386272 0.000000 4.981439 4.681691 2.462896 2.779778 2.209507 4.203405 2.736623 1.096688 5.202875 3.475774 4.087141 5.157007 2.092192 2.661571 4.075691 5.016522 4.897586 3.764094 2.093838 0.000000 2.569428 3.920675 8.665803 3.469926 4.629092 2.165991 3.943191 5.970075 1.094339 4.715841 3.460030 2.187050 7.144362 8.459421 9.650843 10.896158 11.054817 9.982242 5.037191 6.224004 0.000000 3.305621 2.074137 5.173806 3.438336 2.191448 3.800077 4.721300 2.784046 5.228230 1.093847 5.893257 6.110243 2.801701 4.193600 4.835382 6.227857 6.931932 6.430820 4.989855 3.840846 5.759167 0.000000 5.322947 6.143169 6.655325 3.448012 4.709207 3.924327 2.160727 5.102262 3.434155 5.868669 1.095544 2.189424 6.414473 7.140267 8.538476 9.389731 9.010075 7.680377 2.478489 4.553971 4.362523 6.853592 0.000000 4.568348 5.778377 8.542914 3.953823 5.397914 3.445606 3.445628 6.349642 2.164675 6.086072 2.191661 1.095094 7.679283 8.727886 10.072324 11.125659 10.971478 9.719822 4.340485 6.168917 2.536326 7.176951 2.511185 0.000000 5.119326 4.102729 3.408025 4.214570 2.806678 5.151674 5.041965 2.151873 6.527296 2.804624 6.406712 7.054094 1.097957 2.184673 2.677281 4.082936 4.852108 4.529216 4.832677 3.086473 7.285958 2.232893 7.147822 8.144774 0.000000 7.545677 6.478546 3.429076 6.496166 5.137675 7.548264 7.084027 4.096500 8.895050 5.211683 8.473259 9.296982 2.728093 2.185117 1.095538 2.184175 3.433637 3.860422 6.607620 4.637455 9.695208 4.486792 9.056827 10.375267 2.430800 0.000000 9.853329 8.872642 3.936457 8.447142 7.213309 9.665961 8.726351 5.918679 10.929076 7.544669 10.081752 11.113065 4.687218 3.445886 2.180274 1.094955 2.185244 3.432646 8.007785 6.068643 11.824558 6.906820 10.458213 12.150959 4.786731 2.525426 0.000000 10.508143 9.770325 3.423111 8.610479 7.653940 9.994449 8.482449 6.197542 11.070094 8.385637 9.709742 10.944738 5.358147 3.887722 3.436631 2.193119 1.094171 2.184752 7.552656 5.885444 12.079564 8.018564 9.832003 11.888756 5.935721 4.359317 2.543318 0.000000 9.098945 8.629620 2.083729 6.893094 6.249994 8.332609 6.472026 4.825114 9.220759 7.291676 7.570724 8.891106 4.528363 3.321764 3.861443 3.432273 2.188869 1.096479 5.454654 4.141924 10.282047 7.237282 7.558552 9.757259 5.463208 4.956020 4.355114 2.526545 0.000000 C15H11N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:11,12,16,17,15,7,9,8,13,18,10,5,14,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s4;s1s4;s4;s5;s6;s2s5;s7;s9s11;s8;s3s13;s14;s15;s16;s3s17;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0566055 0.1850428 0.1581515 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= 8515 NPrTT= 44367 LenC2= 7359 LenP2D= 24382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.61D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -741.233368324346 -741.291215300463 -0.057846976117 -741.303382566291 -0.012167265827 -741.082343698176 0.221038868115 -741.385992321438 -0.303648623262 -741.398676321141 -0.012683999703 -741.404012704532 -0.005336383391 -741.404460211931 -0.000447507399 -741.404502175918 -0.000041963987 -741.404510782517 -0.000008606599 -741.404542220680 -0.000031438163 -741.404542230317 -0.000000009637 -741.404542415307 -0.000000184991 -741.404542497934 -0.000000082626 -741.404542516786 -0.000000018853 -741.404542517849 -0.000000001063 -741.404542517952 -0.000000000104 -741.404542517946 0.000000000006 -741.404542517958 -0.000000000012 -741.404542518 19 7.377255517718e+02 -3.909544067776e+03 1.336928935266e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388129. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.56D-15 1.11D-09 XBig12= 1.58D+03 3.39D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.56D-15 1.11D-09 XBig12= 3.56D+02 3.70D+00. 87 vectors produced by pass 2 Test12= 9.56D-15 1.11D-09 XBig12= 1.35D+00 8.85D-02. 87 vectors produced by pass 3 Test12= 9.56D-15 1.11D-09 XBig12= 1.11D-03 2.85D-03. 69 vectors produced by pass 4 Test12= 9.56D-15 1.11D-09 XBig12= 1.64D-07 3.94D-05. 14 vectors produced by pass 5 Test12= 9.56D-15 1.11D-09 XBig12= 1.50D-11 2.82D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.11D-09 XBig12= 1.96D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.388 -6.315 202.235 2.103 -3.901 72.643 777.718 5.697 482.072 11.379 -9.938 114.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1696.500S 2018-01-27T05:42:59.000+01:00 -14.03267 -14.03162 -14.01231 -9.96375 -9.95276 -9.95079 -9.94798 -9.94290 -9.94163 -9.94028 -9.93288 -9.93215 -9.92846 -9.92781 -9.92553 -9.92535 -9.92511 -9.92081 -0.93346 -0.88083 -0.80028 -0.77449 -0.74694 -0.73923 -0.72461 -0.69264 -0.68164 -0.62454 -0.59649 -0.58917 -0.58503 -0.55659 -0.52091 -0.49887 -0.48668 -0.47393 -0.46254 -0.43811 -0.43551 -0.42155 -0.40784 -0.40213 -0.39708 -0.38880 -0.38283 -0.37646 -0.36525 -0.35256 -0.33943 -0.33736 -0.32732 -0.32141 -0.31463 -0.28252 -0.27120 -0.25478 -0.25310 -0.23746 -0.21905 -0.20940 -0.18111 -0.12237 -0.08390 -0.07058 -0.06598 -0.03525 -0.00697 0.03402 0.07820 0.08051 0.08690 0.09280 0.10622 0.11400 0.11502 0.12001 0.12421 0.12816 0.13775 0.14861 0.15777 0.17377 0.17886 0.19196 0.19489 0.19894 0.20736 0.22028 0.23022 0.23245 0.24050 0.24378 0.24689 0.25122 0.25591 0.26407 0.27494 0.27744 0.29205 0.30397 0.31088 0.31205 0.31812 0.32567 0.32664 0.33167 0.34251 0.34342 0.34842 0.35229 0.35616 0.36407 0.36790 0.37044 0.37462 0.37651 0.38137 0.39036 0.39381 0.39845 0.40797 0.41401 0.41699 0.42893 0.43837 0.45069 0.46187 0.47422 0.48968 0.50740 0.51260 0.51600 0.52810 0.53274 0.54381 0.56387 0.56596 0.57494 0.57963 0.59288 0.60819 0.61553 0.62855 0.64071 0.64870 0.65455 0.67773 0.68481 0.70856 0.71853 0.74234 0.76373 0.80635 0.82974 0.87060 0.88072 0.89560 0.90297 0.92223 0.92858 0.93531 0.95572 0.95879 0.96050 0.99339 0.99893 1.04247 1.09122 1.11171 1.12997 1.14461 1.15903 1.18861 1.20019 1.24148 1.24918 1.26888 1.34490 1.37717 1.38275 1.42941 1.45134 1.48978 1.51379 22.24834 22.37984 22.46267 22.48252 22.51103 22.55276 22.58239 22.60784 22.61280 22.63838 22.67068 22.71786 22.73086 22.75075 22.77364 31.45335 31.52236 31.55724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.088016 -0.051664 -0.066470 0.289517 0.337780 -0.062813 -0.368035 -0.275979 -0.304267 -0.462353 -0.243777 -0.219507 -0.307860 0.196582 -0.312922 -0.193637 -0.175076 -0.369791 0.240165 0.267219 0.264678 0.247856 0.233432 0.236263 0.231080 0.236475 0.242697 0.235190 0.243233 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C C C C C C C C C C -0.088016 -0.051664 -0.066470 0.289517 0.337780 -0.062813 -0.127871 -0.008760 -0.039589 -0.214496 -0.010345 0.016757 -0.076780 0.196582 -0.076448 0.049061 0.060114 -0.126558 0.00000 1.98847285e+00 1.34347393e+00 2.21142867e-01 3.81388220e+02 -6.31533562e+00 2.02235196e+02 2.10342190e+00 -3.90063428e+00 7.26431002e+01 -4.6464 -0.0006 -0.0005 0.0008 3.7942 8.2139 24.6800 48.8066 57.3008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4124 48.7769 57.2825 97.8456 147.4874 163.1262 187.5693 216.9865 227.3820 271.0331 386.6231 403.2217 421.1040 462.6049 475.2424 493.4566 498.9880 539.4910 567.1809 570.8797 616.3718 650.4321 653.1343 734.6935 743.1515 772.2832 778.3465 798.9621 802.1771 859.5665 870.9869 880.5883 882.5096 899.6003 908.5256 961.4980 963.3209 971.7427 984.5188 1000.7023 1003.1877 1017.3871 1035.1403 1040.3809 1078.2512 1092.1357 1116.6037 1158.3349 1166.6486 1185.5032 1205.7031 1235.3972 1254.9876 1269.4054 1297.9136 1312.7966 1316.5022 1333.2837 1386.7656 1400.2467 1415.1491 1440.6465 1454.1961 1490.6082 1500.3188 1552.7552 1555.3806 1574.8110 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1.6436 2.6450 1.1910 1.8253 1.6262 0.8642 1.0439 1.3240 2.4679 1.8925 2.2590 2.3301 1.7907 1.4574 2.5884 2.8527 3.3574 2.4016 4.0455 2.9709 4.2480 7.1173 9.0869 7.8693 8.3396 9.5983 9.0239 6.2416 6.2725 6.2791 6.3042 6.3019 6.3662 6.4102 6.4102 6.4589 6.5352 6.5342 2.2409 0.1003 1.4453 1.8322 1.2837 4.8899 0.6060 1.3964 1.9176 1.1329 5.4525 3.2894 3.0279 0.9008 2.1445 3.9079 9.5464 0.1526 17.4261 8.1847 0.1731 1.4724 2.8704 1.7628 28.1016 125.8407 5.9588 1.0688 2.0330 1.2214 0.3615 8.5550 4.4040 9.8140 1.2473 1.7295 1.2424 1.1029 52.3564 4.0011 0.5379 4.0573 8.6417 0.0850 2.9320 5.2708 6.6161 14.4317 4.6541 10.6434 2.1816 1.6622 0.5708 0.7518 5.6985 3.9786 3.1786 7.9738 2.9411 16.8963 32.7914 16.0509 60.4810 50.9045 1.8201 26.4193 5.5299 80.7941 4.2559 5.4613 7.9439 23.8865 2.8784 3.7259 0.4729 10.6479 20.1903 10.6000 15.3691 30.3784 23.4445 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.04 -0.02 -0.01 0.10 -0.03 0.04 0.19 0.01 0.00 0.01 0.00 -0.02 0.07 0.00 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