Gaussian 09 GINC-KIMIK2026 CBGUSER 000273477 EM64L-G09RevD.01 13-Mar-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 238.18329999999986 0 1 AuxInfo=1/0/N:13,17,11,16,10,15,8,14,18,19,7,12,6,9,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,18.2,19.2/rA:28NN2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;s1s2;;;s1;s6;s6;s2;s7;s8;s9;s10s11;s9;s12;s14;s15s16;s4s7;s5s12;s8;s10;s11;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11034.inp" -scrdir="/scratch/" chk=000273477.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 000273477 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R29 1 1 1 2 2 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 3 6 25 3 9 18 19 7 8 10 18 11 20 12 14 13 21 13 22 15 19 23 16 24 17 26 17 27 28 1.3526 1.4286 1.033 1.2714 1.4336 1.1571 1.157 1.4188 1.4097 1.4092 1.4275 1.3912 1.096 1.415 1.4122 1.3909 1.0924 1.4032 1.0927 1.4085 1.4305 1.0893 1.3919 1.0932 1.3927 1.0921 1.4021 1.0914 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 3 1 1 1 7 6 6 10 6 6 11 2 2 12 7 7 13 8 8 13 9 9 15 10 10 11 9 9 16 12 12 17 14 14 17 15 15 16 1 1 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 14 14 14 15 15 15 16 16 16 17 17 17 6 25 25 9 2 7 8 8 10 18 18 11 20 20 12 14 14 13 21 21 13 22 22 15 19 19 11 23 23 16 24 24 17 26 26 17 27 27 16 28 28 118.344 122.0584 119.5971 119.0349 114.5132 118.2912 121.9856 119.7212 119.312 122.1613 118.5267 119.8223 120.3309 119.8453 127.0337 113.4067 119.5113 120.5089 119.1364 120.3547 120.7703 119.44 119.7894 119.5223 122.4535 118.0241 119.8651 120.1925 119.9424 120.0883 119.2354 120.6761 120.3843 119.4189 120.1968 120.4462 119.7681 119.7856 120.0471 120.0314 119.9214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 4 5 4 5 18 19 18 19 7 12 7 12 2 1 2 1 -1 -1 -2 -2 180.6155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.3372 179.958 179.7656 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 6 25 3 3 25 25 9 3 3 1 1 8 8 1 1 7 7 6 6 18 18 6 6 20 20 2 2 14 14 2 2 12 12 7 7 21 21 8 8 22 22 9 9 19 19 9 9 24 24 12 12 26 26 14 14 27 27 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 3 3 6 6 6 6 3 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 2 7 8 7 8 1 12 14 10 18 10 18 11 20 11 20 13 21 13 21 13 22 13 22 15 19 15 19 16 24 16 24 11 23 11 23 10 23 10 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 179.4339 -0.8213 173.3893 -7.1277 -6.362 173.121 -179.714 20.0258 -162.5379 179.4567 -0.6491 -0.0384 179.8557 -179.5298 0.0323 -0.0539 179.5082 0.1188 -179.9187 -179.7792 0.1833 0.068 179.8689 -179.4963 0.3046 177.2175 -2.6918 -0.079 -179.9883 -177.7583 2.0694 -0.1098 179.7179 -0.1061 179.9867 179.9319 0.0247 0.0119 179.9193 -179.7882 0.1191 0.2062 -179.8226 -179.8805 0.0907 0.1741 -179.8997 -179.6511 0.2751 -0.1443 179.925 179.8848 -0.046 -0.0472 179.8836 -179.9734 -0.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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= 8778 NPrTT= 46179 LenC2= 7542 LenP2D= 24853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.74D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.01377 0.01517 0.01730 0.01745 0.01892 0.01897 0.01911 0.01923 0.01953 0.02047 0.02051 0.02056 0.02070 0.02083 0.02107 0.02109 0.02120 0.02128 0.02149 0.02158 0.02180 0.06334 0.07199 0.07731 0.08297 0.09843 0.14727 0.15761 0.15997 0.16000 0.16001 0.16002 0.16004 0.16042 0.16047 0.19727 0.21744 0.22007 0.22163 0.22718 0.23202 0.24126 0.24492 0.24610 0.25101 0.26152 0.26793 0.34179 0.34427 0.34499 0.34520 0.34565 0.34648 0.34814 0.34887 0.37366 0.38011 0.39994 0.40573 0.40964 0.41028 0.41201 0.41534 0.42009 0.42389 0.43648 0.44201 0.44699 0.45887 0.46036 0.46614 0.46857 0.53084 0.59507 0.68729 1.12268 1.29836 RFO step: Lambda=-9.57554233D-07. 1 2 3 0.00122047 0.00000307 0.00000000 0.00000307 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.56946 2.65831 1.95465 2.47796 2.69203 2.26363 2.26281 2.70758 2.68207 2.68566 2.71384 2.65918 2.06648 2.72118 2.68363 2.65837 2.06781 2.68045 2.06908 2.68868 2.71831 2.06742 2.65941 2.06776 2.66246 2.06889 2.67522 2.06885 2.06823 2.10018 2.06901 2.11400 1.99013 1.95653 2.07062 2.12023 2.09234 2.08787 2.09413 2.10119 2.08386 2.09022 2.10911 2.21842 1.99096 2.07380 2.09942 2.07419 2.10957 2.11568 2.07405 2.09346 2.07913 2.15871 2.04535 2.08720 2.09523 2.10075 2.11651 2.04758 2.11909 2.11362 2.07038 2.09919 2.09413 2.09120 2.09785 2.08917 2.09200 2.10201 3.12139 3.23024 3.13642 3.14013 -3.14157 0.00200 -3.13730 0.00360 0.00226 -3.14002 -3.13950 0.00534 -3.13755 3.14086 -0.00028 -0.00006 -3.14119 -3.14118 -0.00006 -0.00029 3.14084 0.00024 -3.14142 3.14137 -0.00029 0.00046 -3.14142 -3.14066 0.00065 3.13921 -0.00217 -0.00103 3.14077 -3.13993 0.00127 0.00048 -3.14150 -0.00007 3.14152 3.14159 0.00000 -0.00028 3.14131 -3.14159 0.00000 0.00068 -3.14077 -3.14111 0.00063 0.00045 3.14148 -3.14074 0.00029 0.00025 -3.14126 -3.14149 0.00019 -0.00082 3.14069 3.14133 -0.00034 0.00005 0.00004 0.00000 0.00008 0.00003 -0.00004 -0.00003 0.00004 0.00007 0.00007 0.00000 0.00004 -0.00002 0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 0.00007 0.00000 0.00001 0.00005 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00010 0.00006 0.00000 0.00004 -0.00004 0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00004 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00010 0.00005 0.00047 0.00007 -0.00006 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 0.00009 -0.00004 0.00026 -0.00003 -0.00015 -0.00015 0.00014 0.00006 0.00004 0.00010 0.00008 -0.00002 -0.00001 0.00018 0.00008 0.00002 0.00014 -0.00001 0.00015 0.00007 0.00003 0.00012 -0.00002 0.00012 0.00001 0.00013 0.00002 0.00002 -0.00022 0.00019 0.00003 0.00002 0.00018 0.00007 0.00000 -0.00007 0.00000 -0.00018 0.00017 0.00007 -0.00007 0.00000 0.00012 -0.00012 0.00000 0.00008 0.00002 -0.00010 0.00000 0.00001 -0.00002 -0.00001 -0.00016 0.00017 -0.00008 0.00003 0.00005 0.00001 0.00005 -0.00006 0.00006 0.00002 -0.00009 0.00001 -0.00007 0.00006 -0.00007 -0.00002 0.00009 0.00095 0.00029 0.00449 0.00030 -0.00044 -0.00093 0.00077 0.00068 0.00127 0.00119 -0.00106 -0.00223 -0.00264 0.00000 -0.00018 0.00008 -0.00010 0.00022 -0.00018 0.00013 -0.00026 -0.00019 -0.00013 -0.00001 0.00005 -0.00024 -0.00029 0.00016 0.00011 -0.00026 -0.00052 0.00016 -0.00009 0.00027 0.00034 -0.00011 -0.00003 0.00009 0.00019 0.00003 0.00013 0.00013 0.00003 0.00019 0.00008 -0.00010 -0.00026 0.00014 -0.00002 -0.00002 -0.00022 -0.00009 -0.00029 -0.00002 -0.00015 0.00014 0.00001 0.00008 0.00021 0.00028 0.00041 -0.00006 -0.00009 0.00005 -0.00029 0.00004 0.00019 0.00020 -0.00015 -0.00001 0.00000 -0.00014 -0.00007 0.00000 0.00005 -0.00023 -0.00010 -0.00004 -0.00019 0.00001 -0.00013 -0.00008 -0.00002 -0.00012 0.00003 -0.00012 -0.00002 -0.00018 -0.00003 -0.00001 0.00038 -0.00037 -0.00001 0.00004 -0.00021 -0.00010 0.00008 0.00003 0.00001 0.00017 -0.00018 -0.00005 0.00008 -0.00002 -0.00010 0.00012 -0.00002 -0.00008 -0.00003 0.00010 0.00001 -0.00001 0.00000 -0.00001 0.00028 -0.00027 0.00008 -0.00003 -0.00006 0.00003 -0.00011 0.00008 -0.00004 -0.00004 0.00009 -0.00002 0.00010 -0.00008 0.00006 0.00004 -0.00010 0.00052 -0.00018 0.00159 0.00016 -0.00029 0.00053 -0.00063 -0.00039 -0.00148 -0.00124 0.00188 0.00178 0.00252 0.00006 0.00014 -0.00017 -0.00010 -0.00029 0.00021 -0.00004 0.00045 0.00025 0.00021 0.00017 0.00013 0.00019 0.00033 -0.00031 -0.00017 0.00067 0.00062 -0.00010 -0.00015 -0.00052 -0.00063 0.00015 0.00004 -0.00010 -0.00024 -0.00006 -0.00020 -0.00012 0.00002 -0.00026 -0.00012 0.00000 0.00012 0.00005 0.00017 -0.00010 0.00029 0.00001 0.00040 0.00005 0.00018 -0.00007 0.00005 0.00000 -0.00012 -0.00039 -0.00052 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00005 0.00005 -0.00001 0.00005 0.00004 -0.00004 0.00001 -0.00002 0.00004 -0.00004 -0.00002 -0.00001 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00016 -0.00018 0.00002 0.00006 -0.00003 -0.00003 0.00008 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00013 -0.00010 0.00000 0.00001 -0.00001 0.00004 -0.00006 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00147 0.00011 0.00608 0.00045 -0.00073 -0.00039 0.00014 0.00029 -0.00021 -0.00005 0.00082 -0.00045 -0.00012 0.00007 -0.00004 -0.00009 -0.00019 -0.00007 0.00003 0.00009 0.00019 0.00005 0.00007 0.00016 0.00018 -0.00005 0.00004 -0.00015 -0.00007 0.00041 0.00010 0.00007 -0.00024 -0.00025 -0.00029 0.00004 0.00001 -0.00002 -0.00005 -0.00004 -0.00007 0.00001 0.00005 -0.00007 -0.00004 -0.00010 -0.00015 0.00019 0.00014 -0.00012 0.00007 -0.00008 0.00011 0.00003 0.00003 0.00007 0.00007 0.00008 0.00009 -0.00011 -0.00011 2.56946 2.65831 1.95467 2.47793 2.69204 2.26367 2.26287 2.70757 2.68212 2.68571 2.71380 2.65919 2.06646 2.72122 2.68358 2.65835 2.06780 2.68040 2.06908 2.68870 2.71829 2.06742 2.65941 2.06777 2.66246 2.06888 2.67517 2.06884 2.06823 2.10034 2.06883 2.11402 1.99019 1.95651 2.07059 2.12031 2.09229 2.08789 2.09412 2.10118 2.08388 2.09022 2.10909 2.21845 1.99096 2.07378 2.09942 2.07418 2.10958 2.11569 2.07406 2.09344 2.07911 2.15883 2.04524 2.08720 2.09524 2.10074 2.11655 2.04752 2.11911 2.11364 2.07036 2.09919 2.09412 2.09124 2.09783 2.08917 2.09203 2.10199 3.12286 3.23035 3.14251 3.14059 3.14089 0.00160 -3.13717 0.00390 0.00206 -3.14006 -3.13868 0.00489 -3.13767 3.14092 -0.00032 -0.00015 -3.14139 -3.14126 -0.00003 -0.00020 3.14103 0.00029 -3.14135 3.14153 -0.00011 0.00041 -3.14138 -3.14081 0.00058 3.13962 -0.00207 -0.00097 3.14053 -3.14019 0.00098 0.00052 -3.14149 -0.00009 3.14147 3.14155 -0.00007 -0.00027 3.14136 3.14153 -0.00004 0.00057 -3.14091 -3.14092 0.00077 0.00033 3.14155 -3.14082 0.00040 0.00028 -3.14123 -3.14142 0.00026 -0.00074 3.14077 3.14122 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000468 0.000050 0.008625 0.001220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.591024e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 3 6 25 3 9 18 19 7 8 10 18 11 20 12 14 13 21 13 22 15 19 23 16 24 17 26 17 27 28 1.3597 1.4067 1.0344 1.3113 1.4246 1.1979 1.1974 1.4328 1.4193 1.4212 1.4361 1.4072 1.0935 1.44 1.4201 1.4067 1.0942 1.4184 1.0949 1.4228 1.4385 1.094 1.4073 1.0942 1.4089 1.0948 1.4157 1.0948 1.0945 -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 = 0.0|-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 = 0.0001|-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 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 3 3 6 3 1 1 1 7 6 6 10 6 6 11 2 2 12 7 7 13 8 8 13 9 9 15 10 10 11 9 9 16 12 12 17 14 14 17 15 15 16 1 1 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 14 14 14 15 15 15 16 16 16 17 17 17 6 25 25 9 2 7 8 8 10 18 18 11 20 20 12 14 14 13 21 21 13 22 22 15 19 19 11 23 23 16 24 24 17 26 26 17 27 27 16 28 28 120.3312 118.5454 121.1233 114.0261 112.1011 118.6377 121.4801 119.8821 119.626 119.9848 120.3891 119.3965 119.7606 120.8429 127.1063 114.0737 118.8199 120.2881 118.8423 120.8696 121.2193 118.8343 119.9465 119.1255 123.6848 117.1897 119.5879 120.0479 120.3641 121.2672 117.3178 121.415 121.1016 118.6239 120.2745 119.9849 119.8172 120.1979 119.7008 119.863 120.4362 -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 = 0.0001|-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 = 0.0001|-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 A42 A43 A44 4 5 4 18 19 18 7 12 7 2 1 2 -1 -1 -2 178.8427 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005 185.0792 179.7039 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 6 25 3 3 25 25 9 3 3 1 1 8 8 1 1 7 7 6 6 18 18 6 6 20 20 2 2 14 14 2 2 12 12 7 7 21 21 8 8 22 22 9 9 19 19 9 9 24 24 12 12 26 26 14 14 27 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 3 3 6 6 6 6 3 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 2 7 8 7 8 1 12 14 10 18 10 18 11 20 11 20 13 21 13 21 13 22 13 22 15 19 15 19 16 24 16 24 11 23 11 23 10 23 10 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 180.0014 0.1144 -179.7543 0.2063 0.1298 -179.9096 -179.8802 0.3059 -179.7684 179.9578 -0.0158 -0.0034 -179.9771 -179.9766 -0.0034 -0.0165 179.9567 0.0138 -179.9901 179.9874 -0.0165 0.0265 -179.99 -179.9464 0.0371 179.8634 -0.1246 -0.0592 179.9528 -179.9049 0.0729 0.0275 -179.9947 -0.0042 179.996 179.9998 0.0 -0.0162 179.9836 180.0004 0.0002 0.0389 -179.9528 -179.9723 0.036 0.0259 179.9937 -179.951 0.0168 0.0145 -179.9807 -179.994 0.0108 -0.0471 179.948 179.9852 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.18329999999986 AuxInfo=1/0/N:13,17,11,16,10,15,8,14,18,19,7,12,6,9,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,18.2,19.2/rA:28NN2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;s1s2;;;s1;s6;s6;s2;s7;s8;s9;s10s11;s9;s12;s14;s15s16;s4s7;s5s12;s8;s10;s11;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.207411 0.000000 1.352558 1.271352 0.000000 3.602557 5.361884 4.915565 0.000000 4.273236 3.829942 3.240887 7.782381 0.000000 1.428578 3.517443 2.388506 3.553382 4.449447 0.000000 2.444416 4.650109 3.668458 2.584523 5.834862 1.418816 0.000000 2.482236 4.088995 2.821344 4.886243 3.680240 1.409675 2.446102 0.000000 3.544417 1.433584 2.332522 6.791485 3.562334 4.720723 5.964347 4.993497 0.000000 3.734154 5.918941 4.826838 3.480407 6.458715 2.440568 1.409157 2.807583 7.158140 0.000000 3.744213 5.477890 4.210686 5.388573 4.619920 2.423430 2.805047 1.391151 6.365024 2.418156 0.000000 4.268584 2.549697 2.928958 7.769810 2.587292 5.167940 6.536852 5.053016 1.415016 7.565630 6.328064 0.000000 4.238227 6.263145 5.044779 4.818908 5.954313 2.810149 2.431129 2.429360 7.329929 1.390897 1.403241 7.479812 0.000000 4.567324 2.378653 3.533302 7.413910 4.893552 5.867655 6.994611 6.298812 1.412207 8.269203 7.679703 2.442397 8.567737 0.000000 5.660496 3.801278 4.321752 9.118967 3.469113 6.569133 7.941178 6.388873 2.439363 8.956342 7.615626 1.408534 8.817539 2.804739 0.000000 5.873701 3.677978 4.736498 8.805504 5.392628 7.114554 8.304541 7.393019 2.429525 9.538824 8.749427 2.807174 9.736330 1.391896 2.420928 0.000000 6.334523 4.236369 5.055834 9.574760 4.812045 7.417703 8.722552 7.434657 2.810389 9.847022 8.724466 2.430639 9.850212 2.425077 1.392703 1.402075 0.000000 2.856204 4.883027 4.203493 1.157093 6.854262 2.491358 1.427467 3.768038 6.298252 2.438168 4.231977 7.122938 3.719926 7.107337 8.509128 8.481430 9.106394 0.000000 4.057912 3.047207 2.811777 7.654623 1.156986 4.593681 6.008521 4.141228 2.494183 6.842494 5.285812 1.430485 6.543014 3.770801 2.433848 4.236835 3.718702 6.841160 0.000000 2.732813 3.734818 2.513941 5.730279 2.612324 2.179164 3.443067 1.095979 4.364706 3.903479 2.157315 4.184394 3.419920 5.735360 5.459074 6.701362 6.588162 4.665093 3.143042 0.000000 4.605126 6.810533 5.788083 3.429622 7.545346 3.427649 2.162916 3.900014 8.105333 1.092440 3.412102 8.591155 2.159573 9.151979 9.988771 10.456265 10.835241 2.639867 7.912631 4.995914 0.000000 4.628627 6.128335 4.865421 6.481093 4.546904 3.412044 3.897758 2.150269 6.835825 3.406578 1.092716 6.579442 2.164875 8.197050 7.766808 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.10037 -14.08900 -14.04922 -14.02472 -14.01520 -9.98681 -9.97286 -9.96317 -9.96240 -9.95716 -9.95125 -9.93863 -9.93570 -9.93242 -9.93079 -9.93022 -9.92850 -9.92353 -9.92309 -1.02549 -0.89200 -0.86749 -0.85888 -0.82190 -0.80527 -0.74052 -0.72694 -0.72392 -0.69813 -0.64874 -0.61286 -0.60524 -0.57815 -0.56355 -0.54733 -0.52531 -0.48923 -0.47948 -0.45548 -0.44289 -0.43362 -0.43294 -0.42622 -0.41077 -0.40661 -0.38929 -0.37158 -0.36559 -0.35534 -0.35162 -0.34039 -0.33688 -0.33130 -0.32612 -0.31869 -0.31141 -0.30973 -0.30602 -0.30327 -0.25927 -0.25283 -0.25140 -0.21301 -0.20788 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2.8299 -80.1304 -112.9874 -117.5536 -6.4945 18.2731 2.2716 23.4267 -9.4303 -13.9964 -6.4945 18.2731 2.2716 -103.5341 85.3693 36.0160 -10.2662 -26.2896 58.7796 -45.8222 13.2181 24.8199 12.9143 -6032.8638 -501.1438 -1501.8204 -161.8658 240.3585 -112.5274 296.8089 125.5797 328.1700 -1367.9744 -1456.9772 -333.9568 85.0235 11.3313 -152.6310 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 0 238.18329999999986 AuxInfo=1/0/N:13,17,11,16,10,15,8,14,18,19,7,12,6,9,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,18.2,19.2/rA:28NN2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;s1s2;;;s1;s6;s6;s2;s7;s8;s9;s10s11;s9;s12;s14;s15s16;s4s7;s5s12;s8;s10;s11;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.215824 0.000000 1.359698 1.311282 0.000000 3.563188 5.222870 4.869096 0.000000 4.246211 3.973426 3.217575 7.739172 0.000000 1.406717 3.531539 2.399887 3.563938 4.377116 0.000000 2.442072 4.654191 3.693091 2.633819 5.777623 1.432792 0.000000 2.465450 4.138393 2.834762 4.921225 3.543730 1.419293 2.468519 0.000000 3.511714 1.424562 2.295640 6.647134 3.669447 4.693940 5.941111 4.989818 0.000000 3.740929 5.948134 4.866076 3.578137 6.384410 2.466960 1.421192 2.842460 7.157889 0.000000 3.738400 5.541258 4.240793 5.457595 4.476473 2.440327 2.823897 1.407178 6.382720 2.441592 0.000000 4.186124 2.564779 2.827630 7.620958 2.633328 5.079045 6.461613 4.964628 1.439989 7.504313 6.260897 0.000000 4.245478 6.319635 5.088142 4.920208 5.845051 2.839132 2.452627 2.461952 7.348918 1.406749 1.418434 7.423230 0.000000 4.602130 2.386743 3.558291 7.320648 4.987369 5.902138 7.037133 6.346122 1.420113 8.333350 7.748988 2.462084 8.646101 0.000000 5.598745 3.822467 4.243392 8.987723 3.480178 6.496516 7.883794 6.307826 2.468259 8.909637 7.552214 1.422789 8.769383 2.817073 0.000000 5.907987 3.705352 4.754737 8.727174 5.471166 7.146728 8.350017 7.430252 2.464103 9.604209 8.809558 2.845309 9.810418 1.407300 2.442463 0.000000 6.327961 4.269500 5.031723 9.479720 4.852242 7.403746 8.724270 7.416387 2.851917 9.863196 8.725794 2.465834 9.867763 2.444576 1.408915 1.415663 0.000000 2.824726 4.809023 4.183923 1.197860 6.799539 2.484345 1.436100 3.780099 6.211206 2.479336 4.259989 7.006998 3.766054 7.085610 8.413597 8.469641 9.061931 0.000000 3.952305 3.097827 2.693474 7.515245 1.197429 4.466682 5.899072 3.992343 2.537799 6.737560 5.155784 1.438467 6.430915 3.807830 2.442108 4.281804 3.750175 6.710925 0.000000 2.708287 3.795304 2.513887 5.736804 2.451937 2.179681 3.458874 1.093534 4.366525 3.935994 2.180323 4.094661 3.454998 5.774934 5.371958 6.727619 6.560270 4.660826 2.984884 0.000000 4.611507 6.825569 5.824345 3.549327 7.477843 3.452386 2.171987 3.936604 8.096409 1.094238 3.441186 8.527576 2.180804 9.209097 9.941212 10.517627 10.849806 2.690176 7.809928 5.030129 0.000000 4.620738 6.201756 4.891598 6.552458 4.372385 3.427537 3.918803 2.159887 6.862041 3.433835 1.094912 6.514964 2.182048 8.267799 7.699062 9.213179 8.964619 5.354889 5.257501 2.495952 4.349013 0.000000 5.339506 7.403466 6.158940 5.744244 6.647448 3.933146 3.444295 3.450452 8.402369 2.171890 2.185799 8.405386 1.094031 9.716674 9.721609 10.858640 10.863372 4.648565 7.338432 4.356299 2.516007 2.518034 0.000000 4.609022 2.524830 3.828668 6.850989 5.823306 5.992314 6.963235 6.661826 2.154130 8.329395 8.065759 3.440296 8.814688 1.094213 3.911005 2.187024 3.446105 6.789705 4.685085 6.249881 9.116369 8.701248 9.904219 0.000000 1.034356 2.367232 2.064653 2.886098 5.188815 2.133757 2.654257 3.404198 3.787680 4.068407 4.571523 4.739948 4.846815 4.618773 6.101647 6.002170 6.636546 2.467711 4.757904 3.738990 4.759910 5.526251 5.925021 4.379768 0.000000 6.284609 4.723896 4.929727 9.772918 3.372459 7.017428 8.439170 6.615978 3.454890 9.347459 7.746773 2.171493 9.047841 3.911857 1.094811 3.437896 2.176909 9.107594 2.623961 5.594477 10.411198 7.738838 9.932534 5.005710 6.900067 0.000000 6.772441 4.557268 5.702355 9.346640 6.565006 8.066848 9.205586 8.440989 3.451229 10.503302 9.831932 3.940088 10.786094 2.170536 3.436293 1.094787 2.182149 9.202803 5.376466 7.779326 11.377532 10.271307 11.847284 2.522057 6.746050 4.346038 0.000000 7.415578 5.363368 6.109311 10.569851 5.630547 8.467639 9.802213 8.417256 3.946370 10.920265 9.695927 3.453610 10.876724 3.438593 2.172208 2.184424 1.094458 10.156019 4.613976 7.518581 11.917961 9.869802 11.852838 4.357533 7.730539 2.505821 2.520758 0.000000 0.8276699 0.1915138 0.1555277 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7553 LenP2D= 24867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.02D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -811.230900081492 -811.105682129376 0.125217952115 -811.422546599153 -0.316864469776 -811.451484297847 -0.028937698695 -811.471847313338 -0.020363015490 -811.481209259758 -0.009361946421 -811.482329168302 -0.001119908544 -811.482402887672 -0.000073719369 -811.482414018177 -0.000011130505 -811.482347766505 0.000066251672 -811.482347235890 0.000000530615 -811.482347999460 -0.000000763571 -811.482348031007 -0.000000031546 -811.482348065870 -0.000000034864 -811.482348068997 -0.000000003127 -811.482348069124 -0.000000000127 -811.482348069191 -0.000000000067 -811.482348069163 0.000000000028 -811.482348069 18 8.082222029826e+02 -4.268376390242e+03 1.458151642029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.68925253e-01 -5.28281048e-01 1.47161036e-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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.016920232 -0.004541077 0.009116783 -0.024342002 0.017318243 -0.029337648 0.010833448 -0.018007419 0.025517843 0.013448706 0.046376790 -0.075670760 0.050808096 -0.017919721 0.069122328 -0.014107963 0.007231326 -0.011159182 0.002064193 0.001158528 -0.001384137 -0.017276911 -0.001222682 0.001794568 0.019698394 0.005626444 -0.009292919 0.010130233 0.002624458 -0.003839811 0.001575602 -0.005786154 0.008496496 0.004204186 -0.003540260 0.008686055 0.009142502 -0.004621548 0.007428767 0.004511400 0.003372261 -0.004167477 -0.003385906 -0.003512053 0.008762256 -0.008965115 0.001164348 -0.009042510 -0.012098092 -0.001943342 0.000558522 -0.015879404 -0.041960171 0.068619183 -0.044804569 0.016666040 -0.063539447 0.000811622 0.002088681 -0.002361018 0.000846384 0.000600100 -0.001019789 -0.000859119 -0.000545425 0.001101062 0.003121805 -0.000760955 0.001340481 0.002677483 0.000367536 0.001164991 -0.004774674 0.000304630 -0.001551059 0.000246778 -0.000446978 0.001762455 -0.001511649 0.000418308 -0.001909743 -0.003035658 -0.000509906 0.000803708 0.075670760 0.020193447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -811.495682664258 -811.495731982784 -0.000049318525 -811.495732059469 -0.000000076685 -811.495732306846 -0.000000247377 -811.495732783783 -0.000000476937 -811.495732802946 -0.000000019163 -811.495732803948 -0.000000001002 -811.495732804317 -0.000000000370 -811.495732804384 -0.000000000067 -811.495732804385 -0.000000000001 -811.495732804 10 8.074578120599e+02 -4.259724543520e+03 1.454285067172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.102155 -14.093783 -14.054077 -14.032155 -14.019254 -9.990171 -9.974186 -9.967197 -9.966338 -9.964565 -9.958120 -9.941947 -9.940890 -9.936536 -9.934721 -9.933197 -9.932786 -9.929054 -9.926288 -1.018588 -0.892469 -0.853200 -0.842779 -0.814937 -0.798400 -0.739815 -0.722541 -0.721241 -0.694484 -0.649590 -0.613607 -0.603970 -0.572622 -0.564299 -0.545226 -0.523042 -0.491907 -0.480825 -0.452186 -0.440056 -0.432261 -0.431464 -0.425893 -0.408795 -0.407437 -0.386024 -0.370052 -0.364051 -0.355941 -0.351908 -0.341509 -0.336033 -0.326476 -0.319722 -0.316640 -0.312270 -0.307626 -0.305638 -0.301310 -0.257557 -0.250300 -0.249352 -0.222006 -0.209990 -0.126346 -0.089477 -0.081170 -0.050983 -0.035925 -0.034030 -0.019715 0.015848 0.018395 0.048382 0.071945 0.083426 0.098306 0.101165 0.102302 0.107879 0.118053 0.124501 0.125942 0.135104 0.140537 0.147311 0.157451 0.173253 0.176430 0.192519 0.197397 0.209086 0.229768 0.234566 0.239241 0.246117 0.248257 0.251075 0.263187 0.265595 0.276416 0.278170 0.287856 0.290674 0.302475 0.309316 0.318585 0.320533 0.326418 0.340671 0.345286 0.352609 0.353153 0.360855 0.363081 0.370139 0.371652 0.378754 0.379089 0.379878 0.390081 0.392074 0.401779 0.408169 0.409850 0.414777 0.419399 0.427412 0.431318 0.447155 0.447793 0.452115 0.452424 0.475274 0.493339 0.508048 0.519044 0.523072 0.551663 0.574590 0.580894 0.584563 0.589000 0.591592 0.594246 0.601966 0.621371 0.631127 0.646343 0.659047 0.675819 0.690015 0.693669 0.712096 0.720468 0.734723 0.757074 0.813555 0.836083 0.841897 0.870133 0.897633 0.899715 0.909682 0.923809 0.947176 0.961284 0.979759 0.984817 1.012332 1.035755 1.079922 1.092659 1.110700 1.116296 1.123732 1.135198 1.156777 1.178304 1.215812 1.234033 1.291853 1.311415 1.359488 1.412768 1.431990 1.488115 1.501537 1.536443 22.240944 22.249423 22.497984 22.504347 22.547599 22.555889 22.598829 22.601005 22.643925 22.646545 22.661019 22.672213 22.743752 22.755881 31.356236 31.474573 31.500432 31.503057 31.555159 22.046307 22.043346 22.045135 22.048019 22.047634 15.955272 15.954713 15.954436 15.954816 15.947621 15.947985 15.954792 15.954928 15.955788 15.955741 15.955719 15.954311 15.955761 15.953829 2.097572 1.965329 2.189478 2.173949 1.651558 1.620827 1.720299 1.657149 1.667193 1.754010 1.806793 1.541752 1.621635 1.567774 1.600973 1.359675 1.425068 1.574718 1.657611 1.321507 1.364462 1.356850 1.373278 1.444027 1.247816 1.294918 1.050818 1.730510 1.145990 1.419557 1.522791 1.414620 1.574344 1.335309 1.231713 1.844080 1.626564 1.897912 1.261492 1.563589 1.270390 1.281800 1.308676 2.013440 1.592935 1.833340 1.538553 1.535651 1.577909 1.807877 1.889099 1.890146 1.757299 1.769642 1.464895 1.787919 1.538631 1.629806 1.888224 1.938629 1.482161 1.196742 1.524821 1.337103 1.367299 1.828617 1.514448 1.683562 1.761126 1.517663 1.539942 1.360763 1.443756 1.485371 1.363475 1.286810 1.281156 1.514126 1.425505 1.655551 1.297108 2.238550 1.339686 1.321670 1.271703 1.242192 1.370952 1.353443 1.978440 1.520574 2.032016 1.965184 1.802257 1.472818 1.923165 1.449471 2.052480 1.466161 1.503327 1.574026 1.985644 1.913481 1.905427 2.111960 1.524984 2.296222 2.581503 2.207573 2.131231 1.516549 2.268990 1.910711 1.890354 1.762687 1.906852 1.549056 2.123103 1.661796 1.942104 2.163804 1.944857 2.355108 2.129600 1.976641 2.831554 3.114483 2.398127 1.964206 1.937917 2.256563 2.399321 2.562410 2.011921 2.215802 2.410442 2.050807 2.324537 2.279062 2.980027 3.046085 4.086194 2.960343 2.908851 2.906708 2.887944 2.854086 2.896946 2.919133 3.117366 3.198559 2.668740 2.954902 2.979127 2.719134 2.993926 2.745669 2.835835 2.940204 2.751354 2.894217 2.717751 2.889656 3.453121 3.308913 3.763332 3.290298 3.142202 3.812882 3.586985 3.753535 57.414065 57.415220 57.412211 57.412281 57.404080 57.403037 57.410019 57.408552 57.396402 57.396233 57.393874 57.396226 57.379961 57.381555 80.105914 80.058906 80.058447 80.057657 80.047403 8.074578120599D+02 PT3024.900S 2018-03-13T07:43:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N N N C C C C C C C C C C C C C C H H H H H H H H H -0.407113 -0.142524 0.029706 0.011431 -0.017994 0.285313 0.240751 -0.332424 0.053744 -0.347258 -0.206574 0.283868 -0.240668 -0.343218 -0.350059 -0.201039 -0.231523 -0.284968 -0.209968 0.313089 0.259203 0.245907 0.243859 0.264087 0.336441 0.261705 0.241867 0.244360 0.00000 -9.99017 -9.97419 -9.96720 -9.96634 -9.96457 -9.95812 -9.94195 -9.94089 -9.93654 -9.93472 -9.93320 -9.93279 -9.92905 -9.92629 -1.01859 -0.89247 -0.85320 -0.84278 -0.81494 -0.79840 -0.73982 -0.72254 -0.72124 -0.69448 -0.64959 -0.61361 -0.60397 -0.57262 -0.56430 -0.54523 -0.52304 -0.49191 -0.48083 -0.45219 -0.44006 -0.43226 -0.43146 -0.42589 -0.40880 -0.40744 -0.38602 -0.37005 -0.36405 -0.35594 -0.35191 -0.34151 -0.33603 -0.32648 -0.31972 -0.31664 -0.31227 -0.30763 -0.30564 -0.30131 -0.25756 -0.25030 -0.24935 -0.22201 -0.20999 -0.12635 -0.08948 -0.08117 -0.05098 -0.03593 -0.03403 -0.01971 0.01585 0.01839 0.04838 0.07195 0.08343 0.09831 0.10116 0.10230 0.10788 0.11805 0.12450 0.12594 0.13510 0.14054 0.14731 0.15745 0.17325 0.17643 0.19252 0.19740 0.20909 0.22977 0.23457 0.23924 0.24612 0.24826 0.25107 0.26319 0.26560 0.27642 0.27817 0.28786 0.29067 0.30247 0.30932 0.31858 0.32053 0.32642 0.34067 0.34529 0.35261 0.35315 0.36086 0.36308 0.37014 0.37165 0.37875 0.37909 0.37988 0.39008 0.39207 0.40178 0.40817 0.40985 0.41478 0.41940 0.42741 0.43132 0.44716 0.44779 0.45212 0.45242 0.47527 0.49334 0.50805 0.51904 0.52307 0.55166 0.57459 0.58089 0.58456 0.58900 0.59159 0.59425 0.60197 0.62137 0.63113 0.64634 0.65905 0.67582 0.69002 0.69367 0.71210 0.72047 0.73472 0.75707 0.81356 0.83608 0.84190 0.87013 0.89763 0.89971 0.90968 0.92381 0.94718 0.96128 0.97976 0.98482 1.01233 1.03575 1.07992 1.09266 1.11070 1.11630 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15918 0.83097 0.83470 0.74815 0.92574 1.12958 1.03540 0.08966 0.38708 0.26192 1.15988 0.83007 0.89699 0.83386 0.89436 0.92355 1.04973 0.04740 0.28217 0.22268 1.16004 0.82992 0.91270 0.87040 0.84216 0.89654 1.07212 -0.01366 0.24145 0.17436 1.16045 0.82960 0.95284 0.77272 0.80020 0.88298 1.01571 0.21354 0.21792 0.17268 1.16040 0.82965 0.94606 0.77821 0.90779 0.84782 0.95922 0.20034 0.22724 0.19857 1.17437 0.81394 0.76583 0.33904 0.85387 0.83190 0.89110 -0.06751 0.13484 -0.03291 1.17423 0.81405 0.74866 0.40523 0.92452 0.86122 0.86351 -0.18962 0.16878 -0.01602 1.17433 0.81404 0.75365 0.55576 0.97411 0.79076 0.86486 0.13209 0.19224 0.08658 1.17441 0.81388 0.76843 0.39163 0.85791 0.81775 0.89433 0.03336 0.16745 0.02485 1.17441 0.81403 0.75676 0.56301 0.93196 0.78378 0.88697 0.13560 0.19748 0.09479 1.17444 0.81411 0.75927 0.53931 0.91309 0.77446 0.90754 -0.05235 0.21456 0.16276 1.17427 0.81401 0.75158 0.41000 0.90930 0.84628 0.87660 -0.10834 0.13941 -0.09975 1.17439 0.81418 0.75474 0.52724 0.93181 0.79375 0.88719 0.08658 0.19613 0.07409 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0.260441 0.347270 0.259449 0.240222 0.241990 0.00000 -8.96447272e-01 -2.05116709e-01 3.12313780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2785 -0.5214 0.7938 2.4685 -78.8976 -114.8811 -117.9297 -6.7690 18.4382 2.8429 25.0052 -10.9783 -14.0269 -6.7690 18.4382 2.8429 -100.2623 104.9930 60.9938 -11.3680 -6.8364 64.5956 -43.3103 23.2612 18.3126 14.7100 -5907.1189 -529.5004 -1540.3865 -157.1271 210.1456 -98.2995 327.7405 103.1640 347.1237 -1356.4320 -1459.7264 -351.8343 61.3066 -7.8579 -157.5152 0 -811.4957328 7.423E-9 6.301E-5 18.5907701,-8.1621194,-10.4286507,-5.0326221,13.7083872,2.1136557 C01 [X(C14H9N5)] -0.8964473 -0.2051167 0.3123138 @ 0.000066883 0.000017666 0.000029056 -0.000077391 0.000018139 -0.000012195 0.000038989 -0.000035696 -0.000041574 0.000029468 0.000172685 0.000136648 -0.000036591 0.000031505 0.000001630 -0.000052926 0.000063689 -0.000040143 0.000056846 0.000191248 0.000059486 -0.000009455 -0.000048314 0.000025665 0.000007444 0.000004531 -0.000032738 0.000028178 -0.000015712 0.000035985 0.000013987 -0.000000423 0.000023272 0.000066972 0.000047695 0.000049013 0.000020359 -0.000015842 0.000000967 0.000017438 0.000005695 0.000000490 -0.000025089 -0.000008328 0.000028207 -0.000041824 0.000007276 -0.000003826 -0.000046230 -0.000005177 -0.000014317 -0.000085940 -0.000345637 -0.000232030 0.000031417 -0.000078639 -0.000009270 0.000014533 0.000011099 -0.000002230 -0.000003030 0.000008365 0.000007284 0.000007223 0.000007213 0.000000271 0.000010406 -0.000003929 0.000005178 0.000004685 0.000001007 0.000002202 -0.000026906 -0.000017772 -0.000016201 -0.000000954 -0.000004951 -0.000005411 -0.000000653 -0.000002476 0.000004763 -0.000007840 -0.000004916 -0.000000183 238.18329999999986 AuxInfo=1/0/N:13,17,11,16,10,15,8,14,18,19,7,12,6,9,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,18.2,19.2/rA:28NN2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;s1s2;;;s1;s6;s6;s2;s7;s8;s9;s10s11;s9;s12;s14;s15s16;s4s7;s5s12;s8;s10;s11;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000273477 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H9N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 238.18329999999986 0 1 AuxInfo=1/0/N:13,17,11,16,10,15,8,14,18,19,7,12,6,9,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,18.2,19.2/rA:28NN2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;s1s2;;;s1;s6;s6;s2;s7;s8;s9;s10s11;s9;s12;s14;s15s16;s4s7;s5s12;s8;s10;s11;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11773.inp" -scrdir="/scratch/" chk=000273477-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 000273477 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000341 0.000065 0.023392 0.008620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.749938e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.4859383540 208 492 208 64 64 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 0 238.18329999999986 AuxInfo=1/0/N:13,17,11,16,10,15,8,14,18,19,7,12,6,9,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,18.2,19.2/rA:28NN2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;s1s2;;;s1;s6;s6;s2;s7;s8;s9;s10s11;s9;s12;s14;s15s16;s4s7;s5s12;s8;s10;s11;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.215824 0.000000 1.359697 1.311282 0.000000 3.563188 5.222870 4.869097 0.000000 4.246210 3.973426 3.217575 7.739172 0.000000 1.406718 3.531539 2.399887 3.563938 4.377116 0.000000 2.442072 4.654191 3.693090 2.633819 5.777623 1.432792 0.000000 2.465450 4.138393 2.834761 4.921224 3.543729 1.419292 2.468519 0.000000 3.511713 1.424562 2.295640 6.647134 3.669447 4.693940 5.941110 4.989817 0.000000 3.740929 5.948134 4.866075 3.578137 6.384410 2.466959 1.421193 2.842460 7.157889 0.000000 3.738401 5.541258 4.240793 5.457595 4.476473 2.440327 2.823897 1.407179 6.382720 2.441592 0.000000 4.186124 2.564780 2.827630 7.620959 2.633328 5.079046 6.461613 4.964628 1.439989 7.504313 6.260898 0.000000 4.245479 6.319635 5.088142 4.920207 5.845051 2.839132 2.452627 2.461952 7.348918 1.406749 1.418433 7.423230 0.000000 4.602130 2.386743 3.558291 7.320648 4.987369 5.902138 7.037132 6.346122 1.420113 8.333350 7.748988 2.462084 8.646101 0.000000 5.598744 3.822468 4.243392 8.987723 3.480178 6.496516 7.883794 6.307825 2.468259 8.909637 7.552214 1.422789 8.769383 2.817074 0.000000 5.907986 3.705352 4.754737 8.727174 5.471166 7.146729 8.350017 7.430252 2.464103 9.604208 8.809559 2.845309 9.810418 1.407300 2.442464 0.000000 6.327961 4.269501 5.031723 9.479720 4.852242 7.403747 8.724270 7.416387 2.851917 9.863196 8.725795 2.465834 9.867763 2.444576 1.408916 1.415664 0.000000 2.824726 4.809023 4.183923 1.197860 6.799539 2.484345 1.436100 3.780099 6.211206 2.479337 4.259990 7.006998 3.766054 7.085610 8.413597 8.469641 9.061931 0.000000 3.952305 3.097827 2.693474 7.515245 1.197428 4.466681 5.899072 3.992343 2.537799 6.737559 5.155784 1.438468 6.430915 3.807830 2.442108 4.281804 3.750176 6.710925 0.000000 2.708287 3.795304 2.513887 5.736804 2.451937 2.179681 3.458874 1.093534 4.366525 3.935994 2.180323 4.094661 3.454997 5.774934 5.371958 6.727619 6.560271 4.660826 2.984884 0.000000 4.611507 6.825569 5.824346 3.549326 7.477844 3.452386 2.171988 3.936605 8.096409 1.094239 3.441187 8.527576 2.180804 9.209097 9.941212 10.517627 10.849806 2.690176 7.809928 5.030129 0.000000 4.620737 6.201756 4.891598 6.552457 4.372386 3.427536 3.918802 2.159887 6.862041 3.433835 1.094912 6.514965 2.182047 8.267799 7.699062 9.213179 8.964620 5.354889 5.257500 2.495952 4.349013 0.000000 5.339506 7.403465 6.158940 5.744243 6.647448 3.933145 3.444295 3.450453 8.402369 2.171889 2.185799 8.405386 1.094031 9.716673 9.721609 10.858640 10.863372 4.648565 7.338431 4.356299 2.516007 2.518033 0.000000 4.609021 2.524829 3.828668 6.850990 5.823306 5.992314 6.963234 6.661825 2.154130 8.329394 8.065759 3.440296 8.814688 1.094213 3.911006 2.187024 3.446105 6.789705 4.685085 6.249880 9.116369 8.701247 9.904218 0.000000 1.034356 2.367231 2.064653 2.886099 5.188815 2.133757 2.654257 3.404197 3.787679 4.068406 4.571523 4.739948 4.846815 4.618772 6.101647 6.002170 6.636545 2.467711 4.757904 3.738990 4.759910 5.526250 5.925021 4.379767 0.000000 6.284608 4.723896 4.929727 9.772918 3.372459 7.017428 8.439169 6.615977 3.454890 9.347459 7.746773 2.171493 9.047841 3.911857 1.094810 3.437896 2.176909 9.107594 2.623961 5.594477 10.411199 7.738838 9.932534 5.005710 6.900067 0.000000 6.772441 4.557269 5.702356 9.346640 6.565007 8.066849 9.205586 8.440989 3.451230 10.503302 9.831933 3.940089 10.786094 2.170536 3.436293 1.094788 2.182149 9.202803 5.376468 7.779326 11.377533 10.271307 11.847284 2.522057 6.746050 4.346038 0.000000 7.415577 5.363368 6.109311 10.569851 5.630547 8.467639 9.802212 8.417255 3.946370 10.920265 9.695927 3.453610 10.876724 3.438593 2.172208 2.184425 1.094458 10.156019 4.613977 7.518581 11.917962 9.869802 11.852838 4.357533 7.730539 2.505821 2.520758 0.000000 C14H9N5 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 0 238.18329999999986 AuxInfo=1/0/N:13,17,11,16,10,15,8,14,18,19,7,12,6,9,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,18.2,19.2/rA:28NN2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;s1s2;;;s1;s6;s6;s2;s7;s8;s9;s10s11;s9;s12;s14;s15s16;s4s7;s5s12;s8;s10;s11;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8276699 0.1915138 0.1555277 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= 8778 NPrTT= 46179 LenC2= 7553 LenP2D= 24867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.02D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -811.248638704845 -811.047882228743 0.200756476102 -811.435188622162 -0.387306393419 -811.462936890357 -0.027748268195 -811.482162152030 -0.019225261673 -811.494181680359 -0.012019528330 -811.495622734120 -0.001441053760 -811.495763399505 -0.000140665386 -811.495778165892 -0.000014766387 -811.495782325201 -0.000004159308 -811.495774165938 0.000008159263 -811.495773365736 0.000000800202 -811.495774404011 -0.000001038275 -811.495774388080 0.000000015930 -811.495774412736 -0.000000024656 -811.495774415047 -0.000000002310 -811.495774415211 -0.000000000165 -811.495774415254 -0.000000000043 -811.495774415255 -0.000000000001 -811.495774415 19 8.074575353206e+02 -4.259724073844e+03 1.454284825754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810821. 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= 21736 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= 1.06D-14 1.15D-09 XBig12= 1.59D+03 3.40D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.06D-14 1.15D-09 XBig12= 4.00D+02 6.08D+00. 84 vectors produced by pass 2 Test12= 1.06D-14 1.15D-09 XBig12= 2.17D+00 1.88D-01. 84 vectors produced by pass 3 Test12= 1.06D-14 1.15D-09 XBig12= 1.51D-03 5.44D-03. 74 vectors produced by pass 4 Test12= 1.06D-14 1.15D-09 XBig12= 6.14D-07 7.03D-05. 23 vectors produced by pass 5 Test12= 1.06D-14 1.15D-09 XBig12= 6.61D-11 7.41D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.15D-09 XBig12= 1.23D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 435 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.266 -17.756 221.280 0.100 -0.041 68.780 775.579 -72.710 532.011 0.332 -0.195 102.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1700.300S 2018-03-13T07:50:54.000+01:00 -14.10216 -14.09378 -14.05408 -14.03216 -14.01925 -9.99017 -9.97419 -9.96720 -9.96635 -9.96456 -9.95811 -9.94196 -9.94089 -9.93655 -9.93473 -9.93320 -9.93280 -9.92906 -9.92629 -1.01859 -0.89247 -0.85320 -0.84278 -0.81494 -0.79841 -0.73982 -0.72254 -0.72124 -0.69448 -0.64959 -0.61361 -0.60397 -0.57263 -0.56430 -0.54523 -0.52305 -0.49191 -0.48083 -0.45219 -0.44006 -0.43226 -0.43146 -0.42590 -0.40879 -0.40744 -0.38603 -0.37005 -0.36406 -0.35594 -0.35191 -0.34151 -0.33603 -0.32647 -0.31972 -0.31664 -0.31227 -0.30762 -0.30564 -0.30131 -0.25756 -0.25030 -0.24935 -0.22201 -0.20999 -0.12635 -0.08948 -0.08117 -0.05099 -0.03593 -0.03403 -0.01971 0.01584 0.01839 0.04838 0.07192 0.08341 0.09831 0.10116 0.10230 0.10788 0.11805 0.12450 0.12593 0.13510 0.14053 0.14731 0.15745 0.17325 0.17642 0.19252 0.19739 0.20909 0.22976 0.23457 0.23924 0.24605 0.24825 0.25107 0.26316 0.26560 0.27641 0.27814 0.28786 0.29064 0.30247 0.30935 0.31860 0.32053 0.32642 0.34067 0.34529 0.35259 0.35313 0.36085 0.36309 0.37013 0.37163 0.37875 0.37903 0.37987 0.39006 0.39205 0.40175 0.40816 0.40984 0.41478 0.41935 0.42742 0.43131 0.44716 0.44777 0.45211 0.45240 0.47527 0.49334 0.50805 0.51908 0.52311 0.55170 0.57456 0.58090 0.58456 0.58900 0.59159 0.59426 0.60195 0.62135 0.63121 0.64637 0.65904 0.67582 0.69002 0.69367 0.71212 0.72044 0.73473 0.75710 0.81354 0.83607 0.84190 0.87014 0.89763 0.89971 0.90964 0.92380 0.94716 0.96128 0.97976 0.98475 1.01234 1.03571 1.07990 1.09263 1.11073 1.11629 1.12373 1.13515 1.15679 1.17834 1.21579 1.23401 1.29185 1.31145 1.35952 1.41276 1.43198 1.48812 1.50154 1.53644 22.24094 22.24942 22.49797 22.50434 22.54759 22.55589 22.59883 22.60100 22.64392 22.64654 22.66102 22.67220 22.74374 22.75588 31.35623 31.47457 31.50044 31.50307 31.55515 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 N N N N N C C C C C C C C C C C C C C H H H H H H H H H -0.402291 -0.140714 0.013932 -0.018649 -0.055357 0.295317 0.245571 -0.338387 0.056164 -0.338729 -0.207191 0.286357 -0.240172 -0.333737 -0.342283 -0.204010 -0.230823 -0.272974 -0.185591 0.320080 0.257791 0.244807 0.241428 0.260485 0.347256 0.259469 0.240245 0.242006 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 19 N N N N N C C C C C C C C C C C C C C -0.055035 -0.140714 0.013932 -0.018649 -0.055357 0.295317 0.245571 -0.018306 0.056164 -0.080938 0.037616 0.286357 0.001256 -0.073252 -0.082814 0.036235 0.011183 -0.272974 -0.185591 0.00000 -8.84460839e-01 -4.00951503e-01 -7.20913017e-03 3.84265637e+02 -1.77556596e+01 2.21280056e+02 9.95860711e-02 -4.08665299e-02 6.87798701e+01 -0.0009 -0.0008 -0.0007 2.6198 6.2070 8.2198 27.2124 45.4176 59.2312 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 27.1802 45.3288 59.2239 101.4487 102.3876 130.8709 159.7440 164.3872 196.0632 206.0744 247.2120 247.5826 317.2026 371.5250 388.3296 393.0528 433.6969 463.8765 503.5218 518.6727 537.8416 546.7442 569.2997 575.2777 587.7204 628.1766 654.5657 711.8347 745.5639 751.8192 761.2590 766.0348 777.5191 778.8448 830.5704 896.3579 898.5961 920.7465 970.2425 970.7488 999.8243 1010.6763 1036.0637 1040.1517 1084.6327 1104.7526 1168.9975 1173.1069 1180.7284 1189.1702 1194.2015 1220.4821 1259.7666 1276.8887 1307.9838 1348.8222 1374.5936 1386.0869 1430.2230 1446.1758 1451.9745 1465.9603 1509.6608 1560.2395 1582.6428 1604.5314 1607.0570 2162.1598 2162.6346 3142.6987 3146.3046 3153.1068 3157.1435 3167.3963 3168.5043 3179.1431 3179.9290 3364.6805 7.5306 5.9008 6.8099 11.6128 5.0702 5.2033 6.1013 8.7516 5.0672 6.4173 7.7590 5.9032 6.3291 8.1622 4.3194 4.1839 9.4711 9.1632 3.6716 3.8611 7.9606 8.5653 4.5305 4.2539 7.5609 6.6058 6.4926 6.4048 4.0225 1.4550 2.7760 6.2556 1.2716 1.3072 5.9510 1.4512 1.3698 5.1682 1.3664 1.3813 1.3460 1.3267 2.3352 2.1880 3.0492 2.1054 2.8027 1.1019 1.1049 2.5513 2.6815 3.2283 1.9826 1.5535 1.6048 7.2654 8.5463 11.0196 2.3157 2.6121 2.0613 2.5840 2.4699 6.1599 5.2793 6.3319 6.2609 12.6311 12.6226 1.0860 1.0865 1.0907 1.0908 1.0950 1.0960 1.1007 1.1012 1.0752 0.0033 0.0071 0.0141 0.0704 0.0313 0.0525 0.0917 0.1393 0.1148 0.1606 0.2794 0.2132 0.3752 0.6638 0.3838 0.3808 1.0496 1.1617 0.5485 0.6120 1.3568 1.5086 0.8651 0.8295 1.5387 1.5358 1.6390 1.9121 1.3174 0.4845 0.9478 2.1628 0.4529 0.4672 2.4188 0.6870 0.6517 2.5815 0.7578 0.7669 0.7928 0.7984 1.4769 1.3947 2.1135 1.5140 2.2566 0.8934 0.9076 2.1257 2.2531 2.8333 1.8538 1.4923 1.6176 7.7879 9.5143 12.4737 2.7909 3.2187 2.5604 3.2718 3.3165 8.8350 7.7909 9.6046 9.5269 34.7911 34.7829 6.3195 6.3370 6.3892 6.4059 6.4727 6.4828 6.5544 6.5605 7.1720 4.5214 0.0153 2.8842 3.6343 0.0528 2.1385 0.9260 4.3316 6.3683 8.8715 1.2550 0.0335 2.5797 2.3905 0.0787 0.0265 3.2093 9.8401 16.6892 3.5001 1.0372 0.5085 0.4372 2.4102 2.5702 6.0265 17.1988 2.2309 0.0393 76.1954 39.8615 8.5500 43.5746 116.6609 1.5543 0.0991 0.5487 0.3025 0.9861 6.4873 0.2761 1.9409 12.2662 4.3653 8.0139 4.3291 173.4859 0.7081 23.8134 0.5818 17.4552 19.5613 197.5628 23.4665 25.6809 136.4557 4.4414 237.7054 35.6508 45.3890 19.1257 38.4650 230.6948 2.2962 72.1830 0.2331 35.4828 25.4619 55.6309 1.6500 1.1755 5.7989 8.3728 10.8585 0.9259 26.8588 19.2258 24.7447 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.25 0.00 0.00 0.41 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.23 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