Gaussian 09 GINC-KIMIK2024 CBGUSER 000041370 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.1658999999999 0 1 AuxInfo=1/0/N:16,12,13,9,10,14,17,5,15,6,11,8,7,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2/rA:27N2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;s5;s1s2s5;s1;s6;s6;s3s8;s9;s10;s11;s4s8;s12s13;s4s14;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15392.inp" -scrdir="/scratch/" chk=000041370.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041370 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 5 5 5 5 6 6 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 7 8 3 7 11 15 17 6 7 18 19 9 10 11 15 12 20 13 21 14 16 22 16 23 17 24 25 26 27 1.339 1.3401 1.351 1.3407 1.3429 1.3516 1.3456 1.5162 1.4896 1.0983 1.0983 1.3827 1.3827 1.3962 1.3859 1.3948 1.086 1.3949 1.086 1.3891 1.3947 1.0861 1.3949 1.0861 1.3845 1.0858 1.0869 1.0861 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 2 15 6 6 6 7 7 18 5 5 9 1 1 2 1 1 11 6 6 12 6 6 13 3 3 8 9 9 16 10 10 16 11 11 17 4 4 8 12 12 13 4 4 14 1 2 3 4 5 5 5 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 8 7 11 17 7 18 19 18 19 19 9 10 10 2 5 5 11 15 15 12 20 20 13 21 21 8 14 14 16 22 22 16 23 23 17 24 24 8 25 25 13 26 26 14 27 27 115.9011 117.5756 120.1707 115.9909 113.9942 109.3531 109.3528 109.4972 109.4947 104.7391 119.1116 119.1155 121.7729 125.7292 117.1709 117.0999 121.1265 121.6873 117.1862 119.1185 121.3757 119.5058 119.1003 121.3946 119.505 119.497 121.3785 119.1245 120.0004 119.9994 120.0001 120.0087 119.9992 119.9921 118.9627 120.9439 120.0935 125.0945 114.2918 120.6137 119.9991 120.0035 119.9974 123.6412 115.4482 120.9106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 3 3 2 2 17 17 15 15 7 7 18 18 19 19 6 6 18 18 19 19 5 5 10 10 5 5 9 9 1 1 15 15 1 1 11 11 6 6 20 20 6 6 21 21 3 3 8 8 9 9 22 22 10 10 23 23 11 11 24 24 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 8 8 3 7 7 11 11 15 15 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 2 5 11 15 11 1 5 8 14 8 25 14 27 9 10 9 10 9 10 1 2 1 2 1 2 12 20 12 20 13 21 13 21 3 14 3 14 4 25 4 25 16 22 16 22 16 23 16 23 17 24 17 24 13 26 13 26 12 26 12 26 4 27 4 27 0.0117 179.9931 -0.0079 -179.9959 -0.0062 -0.0048 -179.9862 0.0094 -179.9966 0.0004 179.9954 -0.0038 179.9945 90.003 -90.0239 -147.0716 32.9015 -32.919 147.0541 -89.9994 89.9836 147.1537 -32.8633 32.8451 -147.1719 179.9861 -0.1088 0.0137 179.9189 -179.9805 0.0896 -0.0081 -179.9381 -0.0021 -179.9962 179.9864 -0.0077 179.9938 -0.0009 0.0053 -179.9893 -0.0108 179.968 -179.9178 0.061 -0.0005 -179.9704 179.9309 -0.0391 -179.9893 0.0112 0.0048 -179.9947 0.0025 179.9878 -179.9762 0.009 0.0031 -179.9821 179.9731 -0.0122 0.0013 -179.997 -179.9993 0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6717 LenP2D= 22672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.01D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00202 0.01592 0.01816 0.02127 0.02156 0.02160 0.02173 0.02181 0.02205 0.02238 0.02251 0.02263 0.02269 0.02297 0.02315 0.02332 0.02351 0.02370 0.02430 0.02979 0.03319 0.05552 0.05929 0.09893 0.13142 0.13396 0.14370 0.14993 0.15736 0.15997 0.16001 0.16025 0.16050 0.16199 0.17825 0.21914 0.22007 0.22429 0.22908 0.23514 0.23837 0.24694 0.25011 0.25620 0.28227 0.29163 0.30660 0.31822 0.33959 0.34325 0.34703 0.35223 0.35264 0.35288 0.35290 0.35340 0.35399 0.35442 0.35586 0.41446 0.42463 0.43378 0.44296 0.46260 0.46528 0.48046 0.48537 0.48853 0.50149 0.51593 0.52675 0.53877 0.57158 0.58017 RFO step: Lambda=-6.16153051D-09. 1 2 0.00093652 0.00000046 0.00000029 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.54819 2.61891 2.53825 2.68639 2.65628 2.54420 2.62804 2.89833 2.85707 2.08679 2.08268 2.67708 2.68097 2.71632 2.71154 2.67227 2.07224 2.66943 2.07132 2.69421 2.67157 2.07086 2.67376 2.07084 2.64158 2.06691 2.07018 2.07068 2.06804 2.01699 2.08420 2.05864 2.06428 1.94468 1.91581 1.92456 1.88767 1.88725 1.90292 2.10221 2.10126 2.07967 2.19064 2.08954 2.00288 2.10543 2.11684 2.06091 2.10284 2.08746 2.09288 2.10077 2.08236 2.10002 2.11020 2.09341 2.07952 2.09654 2.09115 2.09550 2.09850 2.09004 2.09464 2.05821 2.08913 2.13584 2.14172 2.05990 2.08157 2.08803 2.09738 2.09778 2.16172 2.00671 2.11475 -0.02015 3.10285 0.00201 -3.13983 -0.00298 0.02145 -3.10237 -0.01379 3.13886 0.00141 3.13983 0.00116 -3.14111 1.83738 -1.29245 -2.35524 0.79812 -0.25846 2.89490 -1.69694 1.42799 2.47910 -0.67915 0.42078 -2.73747 -3.13841 0.00401 -0.00844 3.13398 3.13788 0.00528 0.00791 -3.12469 0.01475 -3.13782 -3.12661 0.00401 3.13786 -0.00053 -0.00397 3.14082 0.00355 -3.13613 -3.13888 0.00463 -0.00248 3.13788 3.13003 -0.01280 3.12903 -0.01104 -0.00170 3.14142 0.00198 -3.13958 -3.14154 0.00009 -0.00250 3.13906 3.14032 -0.00130 -0.00097 3.14134 3.13906 -0.00182 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00008 0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00006 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00099 0.00093 0.00097 0.00090 0.00099 0.00093 -0.00005 -0.00008 -0.00002 -0.00006 -0.00006 -0.00009 -0.00008 -0.00007 -0.00001 0.00000 0.00006 0.00008 0.00000 0.00002 0.00005 0.00003 0.00004 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00008 -0.00005 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00007 -0.00009 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00005 0.00008 0.00002 0.00000 -0.00004 -0.00004 -0.00007 0.00011 0.00006 0.00000 -0.00003 0.00000 -0.00003 0.00030 0.00036 0.00026 0.00032 0.00028 0.00034 -0.00007 -0.00005 -0.00003 -0.00001 -0.00007 -0.00005 0.00001 0.00003 -0.00005 -0.00003 -0.00002 0.00008 0.00003 0.00014 -0.00011 -0.00005 -0.00009 -0.00003 0.00004 0.00007 0.00001 0.00005 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00010 -0.00012 0.00009 0.00007 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00006 0.00006 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00007 0.00004 0.00001 -0.00004 0.00000 -0.00004 0.00129 0.00129 0.00123 0.00122 0.00128 0.00127 -0.00012 -0.00013 -0.00006 -0.00007 -0.00013 -0.00014 -0.00007 -0.00003 -0.00006 -0.00003 0.00004 0.00016 0.00003 0.00016 -0.00006 -0.00002 -0.00005 -0.00001 0.00000 0.00006 -0.00001 0.00005 0.00004 0.00004 0.00001 0.00000 0.00002 0.00000 -0.00011 -0.00013 0.00006 0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00004 2.54816 2.61892 2.53822 2.68640 2.65628 2.54421 2.62801 2.89833 2.85706 2.08679 2.08268 2.67706 2.68098 2.71633 2.71152 2.67228 2.07224 2.66941 2.07133 2.69420 2.67156 2.07087 2.67379 2.07084 2.64159 2.06691 2.07017 2.07068 2.06804 2.01700 2.08419 2.05866 2.06427 1.94465 1.91579 1.92455 1.88764 1.88728 1.90298 2.10226 2.10119 2.07967 2.19065 2.08954 2.00287 2.10542 2.11685 2.06092 2.10283 2.08748 2.09288 2.10077 2.08229 2.10008 2.11020 2.09343 2.07951 2.09655 2.09114 2.09550 2.09851 2.09003 2.09465 2.05821 2.08914 2.13583 2.14172 2.05989 2.08157 2.08801 2.09738 2.09779 2.16173 2.00672 2.11474 -0.02012 3.10288 0.00201 -3.13984 -0.00301 0.02142 -3.10239 -0.01372 3.13890 0.00142 3.13979 0.00116 -3.14115 1.83867 -1.29116 -2.35401 0.79934 -0.25718 2.89617 -1.69706 1.42787 2.47905 -0.67922 0.42065 -2.73761 -3.13848 0.00398 -0.00851 3.13395 3.13792 0.00545 0.00794 -3.12453 0.01469 -3.13784 -3.12665 0.00400 3.13786 -0.00047 -0.00398 3.14087 0.00359 -3.13609 -3.13887 0.00463 -0.00246 3.13788 3.12992 -0.01292 3.12909 -0.01100 -0.00167 3.14143 0.00199 -3.13958 -3.14152 0.00010 -0.00254 3.13902 3.14030 -0.00131 -0.00099 3.14136 3.13905 -0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.003840 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.523750e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 5 5 5 5 6 6 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 7 8 3 7 11 15 17 6 7 18 19 9 10 11 15 12 20 13 21 14 16 22 16 23 17 24 25 26 27 1.3484 1.3859 1.3432 1.4216 1.4056 1.3463 1.3907 1.5337 1.5119 1.1043 1.1021 1.4166 1.4187 1.4374 1.4349 1.4141 1.0966 1.4126 1.0961 1.4257 1.4137 1.0959 1.4149 1.0958 1.3979 1.0938 1.0955 1.0958 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 2 15 6 6 6 7 7 18 5 5 9 1 1 2 1 1 11 6 6 12 6 6 13 3 3 8 9 9 16 10 10 16 11 11 17 4 4 8 12 12 13 4 4 14 1 2 3 4 5 5 5 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 8 7 11 17 7 18 19 18 19 19 9 10 10 2 5 5 11 15 15 12 20 20 13 21 21 8 14 14 16 22 22 16 23 23 17 24 24 8 25 25 13 26 26 14 27 27 115.565 119.4161 117.9516 118.2743 111.4218 109.768 110.2693 108.1554 108.1315 109.0293 120.4475 120.3931 119.156 125.5143 119.7217 114.7563 120.6324 121.2859 118.0817 120.4837 119.6029 119.9134 120.3654 119.3102 120.3224 120.9056 119.9437 119.1477 120.1227 119.8141 120.063 120.2353 119.7504 120.0142 117.9267 119.6985 122.3747 122.7114 118.0233 119.265 119.6351 120.1711 120.1938 123.8577 114.976 121.1663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 7 3 3 2 2 17 17 15 15 7 7 18 18 19 19 6 6 18 18 19 19 5 5 10 10 5 5 9 9 1 1 15 15 1 1 11 11 6 6 20 20 6 6 21 21 3 3 8 8 9 9 22 22 10 10 23 23 11 11 24 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 8 8 3 7 7 11 11 15 15 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 2 5 11 15 11 1 5 8 14 8 25 14 27 9 10 9 10 9 10 1 2 1 2 1 2 12 20 12 20 13 21 13 21 3 14 3 14 4 25 4 25 16 22 16 22 16 23 16 23 17 24 17 24 13 26 13 26 12 26 12 26 4 27 4 -1.1547 177.7805 0.115 -179.8992 -0.1705 1.2288 -177.7529 -0.79 179.8436 0.0806 179.8993 0.0663 -179.9726 105.2741 -74.0517 -134.9453 45.7289 -14.8087 165.8655 -97.2275 81.8181 142.042 -38.9125 24.1087 -156.8457 -179.8179 0.2298 -0.4838 179.5639 179.7875 0.3028 0.4531 -179.0317 0.8449 -179.7837 -179.1413 0.23 179.7861 -0.0304 -0.2277 179.9558 0.2033 -179.687 -179.8446 0.2652 -0.1421 179.7874 179.3374 -0.7331 179.2802 -0.6325 -0.0973 179.9899 0.1132 -179.8849 -179.9968 0.0051 -0.1435 179.8546 179.9272 -0.0747 -0.0555 179.9856 179.8548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1658999999999 AuxInfo=1/0/N:16,12,13,9,10,14,17,5,15,6,11,8,7,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2/rA:27N2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;s5;s1s2s5;s1;s6;s6;s3s8;s9;s10;s11;s4s8;s12s13;s4s14;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.384724 0.000000 2.750240 1.351036 0.000000 3.642009 4.959953 4.147064 0.000000 2.415239 2.415763 3.655554 6.032478 0.000000 3.274622 3.274738 4.462759 6.747324 1.516226 0.000000 1.338978 1.340695 2.302119 4.699890 1.489603 2.520859 0.000000 1.340060 2.709778 2.366267 2.429277 3.631536 4.441789 2.270728 0.000000 3.598148 4.325318 5.354130 6.839176 2.500167 1.382724 3.334932 4.770504 0.000000 4.324930 3.597692 4.780034 7.632506 2.500237 1.382748 3.335182 5.326702 2.416075 0.000000 2.383189 2.335020 1.342896 2.804199 4.136155 4.950306 2.646719 1.396227 5.553327 5.532160 0.000000 4.835614 5.398523 6.374554 7.817812 3.781958 2.394688 4.567796 5.891890 1.394832 2.789897 6.601866 0.000000 5.398250 4.835245 5.900667 8.520508 3.781934 2.394547 4.567965 6.350620 2.789561 1.394904 6.584120 2.415874 0.000000 3.635649 3.616251 2.382363 2.406561 5.524957 6.295643 4.035388 2.401473 6.832712 6.821901 1.389120 7.810700 7.801309 0.000000 2.380696 4.094181 3.606597 1.351558 4.795704 5.519930 3.566611 1.385933 5.576791 6.506662 2.374546 6.626634 7.426172 2.705604 0.000000 5.610721 5.610702 6.611422 8.604084 4.281269 2.765042 5.073170 6.595497 2.415799 2.416179 7.059774 1.394686 1.394937 8.251939 7.479015 0.000000 4.078701 4.723739 3.629049 1.345621 6.292925 7.036928 4.838295 2.739098 7.347137 7.728358 2.389338 8.309289 8.648242 1.384458 2.287225 8.913479 0.000000 3.263797 2.550731 3.873589 6.767173 1.098322 2.146854 2.125401 4.351755 3.339470 2.636078 4.610954 4.496637 4.002041 5.977270 5.596821 4.759412 6.885173 0.000000 2.550986 3.264755 4.381323 6.126277 1.098320 2.146848 2.125369 3.859551 2.636062 3.339459 4.629508 4.001988 4.496456 5.986427 4.820432 4.759232 6.578077 1.739664 0.000000 3.300777 4.600522 5.527442 6.401317 2.715046 2.157497 3.404360 4.491700 1.085951 3.403440 5.499229 2.148692 3.875482 6.741368 5.098037 3.396529 7.081530 3.678210 2.457211 0.000000 4.600260 3.300421 4.493016 7.838789 2.715504 2.157764 3.405243 5.494546 3.403617 1.086010 5.461542 3.875876 2.148797 6.722287 6.783980 3.396941 7.771647 2.457482 3.678498 4.306428 0.000000 5.423285 6.297510 7.194838 8.150929 4.652655 3.381145 5.372634 6.433455 2.154070 3.875982 7.269368 1.086084 3.400120 8.416924 6.980805 2.153946 8.767877 5.440208 4.703105 2.472712 4.961958 0.000000 6.297239 5.422872 6.435927 9.319889 4.652796 3.381097 5.373057 7.168002 3.875684 2.154163 7.240828 3.400062 1.086123 8.401551 8.289643 2.154118 9.332808 4.703332 5.440158 4.961602 2.472815 4.296995 0.000000 4.534405 4.001742 2.655384 3.375537 6.169477 6.919182 4.703516 3.395201 7.580913 7.270361 2.158607 8.511072 8.235764 1.085754 3.790771 8.810084 2.145462 6.486585 6.737969 7.597834 7.036560 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0.94619 0.96529 0.98578 1.00364 1.04026 1.08030 1.08696 1.12382 1.13132 1.13630 1.17292 1.21849 1.25149 1.29994 1.31094 1.33137 1.38658 1.45304 1.47016 1.49611 1.50578 22.27233 22.32455 22.47759 22.50584 22.55678 22.56010 22.57667 22.63965 22.65058 22.68097 22.68705 22.71409 22.80542 31.41884 31.48219 31.52450 31.54353 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 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 -14.06748 -14.06271 -14.04162 -14.03158 -9.99619 -9.97924 -9.97681 -9.96124 -9.96072 -9.94193 -9.91602 -9.91050 -9.90396 -9.90358 -9.90284 -9.90167 -9.90112 -1.00636 -0.91516 -0.89541 -0.82462 -0.79326 -0.74410 -0.71469 -0.70142 -0.68315 -0.66094 -0.61233 -0.60508 -0.55686 -0.54790 -0.53897 -0.51359 -0.49550 -0.47082 -0.45079 -0.43815 -0.42618 -0.41877 -0.41298 -0.41046 -0.38731 -0.38084 -0.37375 -0.36920 -0.34556 -0.34246 -0.33000 -0.31391 -0.30453 -0.29734 -0.28788 -0.27459 -0.25773 -0.23509 -0.23138 -0.22656 -0.19897 -0.15275 -0.09153 -0.06077 -0.03730 -0.03484 -0.00742 0.08882 0.09211 0.09607 0.10492 0.11041 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2.825284 6.788135 0.000000 5.410387 4.586001 5.551505 8.402492 3.862828 2.456488 4.505065 6.257585 2.823047 1.412602 6.316942 2.445151 0.000000 3.741145 3.662083 2.451351 2.460528 5.634062 6.315220 4.125434 2.468834 7.129194 6.528844 1.425712 8.030863 7.501154 0.000000 2.458634 4.206755 3.761232 1.346335 4.932189 5.678652 3.650549 1.434883 6.032247 6.451256 2.463096 7.060833 7.420248 2.807353 0.000000 5.778526 5.518581 6.475390 8.740041 4.375970 2.842251 5.121974 6.707728 2.450493 2.451582 7.016739 1.413736 1.414895 8.202441 7.697731 0.000000 4.166284 4.775057 3.709046 1.390698 6.405065 7.097704 4.914304 2.780577 7.711423 7.489347 2.419388 8.616565 8.416627 1.397862 2.349573 8.944391 0.000000 3.283802 2.582310 3.898219 6.824685 1.104282 2.171959 2.132070 4.397916 3.354963 2.773542 4.646021 4.548510 4.136433 6.046211 5.687597 4.863623 6.951749 0.000000 2.568443 3.354583 4.488322 6.224888 1.102108 2.176727 2.130155 3.935441 2.655919 3.457516 4.722163 4.062494 4.624791 6.121964 4.931510 4.869501 6.704676 1.796584 0.000000 3.786454 4.842820 5.876779 7.067166 2.760309 2.178114 3.661666 5.046904 1.096583 3.438970 5.965300 2.179174 3.919626 7.279312 5.780303 3.443045 7.701824 3.646134 2.406755 0.000000 4.400083 2.822541 3.900031 7.458285 2.755822 2.176386 3.172393 5.160677 3.436144 1.096097 4.954554 3.921324 2.181808 6.187463 6.524337 3.446253 7.291069 2.634720 3.802651 4.341492 0.000000 5.816382 6.424892 7.383967 8.719353 4.737839 3.447541 5.567556 6.870632 2.177501 3.921128 7.585313 1.095852 3.439883 8.789332 7.570410 2.179849 9.249650 5.477246 4.746714 2.505806 5.017160 0.000000 6.237959 5.080618 5.935500 9.045631 4.736796 3.446833 5.261796 6.959869 3.918882 2.175456 6.823507 3.439360 1.095842 7.913573 8.158841 2.180360 8.916299 4.862835 5.587970 5.015461 2.509799 4.347428 0.000000 4.631586 4.017699 2.682666 3.453841 6.251551 6.879818 4.780922 3.461338 7.805637 6.893073 2.184979 8.642879 7.826699 1.093763 3.901001 8.656134 2.188076 6.532186 6.859260 8.067018 6.411728 9.461731 8.100899 0.000000 2.699810 4.873298 4.654948 2.097290 5.084387 5.805059 4.032939 2.189941 5.931591 6.757911 3.457236 6.970201 7.684010 3.902775 1.095492 7.783142 3.339680 5.928456 4.858152 5.494753 6.977271 7.346394 8.518793 4.996353 0.000000 6.798769 6.523250 7.414333 9.596960 5.471727 3.938005 6.183224 7.668416 3.444088 3.444725 7.945934 2.180930 2.182217 9.066050 8.603176 1.095758 9.786757 5.938457 5.944789 4.348746 4.352451 2.513417 2.514139 9.482610 8.676740 0.000000 5.258515 5.771403 4.619238 2.101639 7.490935 8.159703 5.994412 3.873334 8.764513 8.494658 3.427816 9.623708 9.376884 2.176008 3.308353 9.911899 1.094358 8.014965 7.797774 8.761599 8.264965 10.238154 9.822396 2.549909 4.192976 10.715309 0.000000 1.1537550 0.2382647 0.2260149 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6691 LenP2D= 22509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.11D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -719.162242751979 -719.160785934248 0.001456817732 -717.448485969532 1.712299964716 -719.229698459825 -1.781212490294 -719.309528042965 -0.079829583140 -719.343259560087 -0.033731517121 -719.351950839356 -0.008691279269 -719.352840388068 -0.000889548712 -719.352909209943 -0.000068821875 -719.352929448499 -0.000020238556 -719.352933265698 -0.000003817199 -719.353031432817 -0.000098167120 -719.353022174439 0.000009258378 -719.353034894342 -0.000012719903 -719.353036110177 -0.000001215835 -719.353036151291 -0.000000041114 -719.353036191994 -0.000000040704 -719.353036195284 -0.000000003290 -719.353036195505 -0.000000000221 -719.353036195532 -0.000000000027 -719.353036195524 0.000000000008 -719.353036196 21 7.172997501740e+02 -3.795322942711e+03 1.297515650572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74815590e-02 1.84333511e-01 -1.32415669e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018635623 0.018355149 0.015682626 -0.015979924 -0.037676197 -0.020855453 0.017306787 -0.050903950 -0.011072729 0.016234466 0.022982115 0.015877229 0.009950553 -0.005925005 0.017712153 -0.026644508 -0.010680313 0.020608530 0.022377094 0.031482838 0.022506956 -0.002264952 0.009193326 0.001375498 0.003455420 0.019234360 -0.001076865 0.009266924 -0.013976108 -0.010555564 -0.001624369 -0.001083055 -0.001305371 0.003027008 0.012954852 -0.001235797 0.006664279 -0.008620239 -0.007500263 -0.025405250 -0.012512224 -0.016084723 -0.026248816 0.046143077 0.004780341 0.009761307 0.003804327 -0.008475244 -0.016109921 -0.019453796 -0.014533862 -0.000962363 -0.006205276 -0.002788418 -0.003931120 0.005505342 0.000335073 -0.004659190 0.002465090 0.004280239 -0.003413948 -0.005471665 0.001856651 0.001874984 0.006489924 -0.000466335 0.003589540 -0.004375882 -0.003581060 0.000654023 -0.005737133 -0.001803289 0.005924358 0.003437415 0.003945106 0.005001179 0.001988918 -0.004056615 -0.006479186 -0.001415890 -0.003568813 0.050903950 0.014667951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -719.375705175421 -719.375814503282 -0.000109327862 -719.375810963556 0.000003539726 -719.375816126038 -0.000005162482 -719.375784809532 0.000031316506 -719.375784953170 -0.000000143639 -719.375785004903 -0.000000051733 -719.375785240389 -0.000000235487 -719.375785282937 -0.000000042548 -719.375785284048 -0.000000001111 -719.375785284175 -0.000000000126 -719.375785284165 0.000000000010 -719.375785284 12 7.159356198380e+02 -3.759272577298e+03 1.280415200594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15983 0.83015 0.89692 0.76849 0.92051 1.07399 0.90844 -0.01710 0.21622 0.24865 1.16013 0.82982 0.92030 0.82768 0.94742 1.04305 0.81561 0.11391 0.23005 0.16544 1.16014 0.82979 0.92186 0.83920 0.85443 1.08233 0.86071 0.02718 0.27138 0.22206 1.15983 0.83027 0.89781 0.74785 1.01735 1.04573 0.83683 0.12337 0.18264 0.15294 1.17419 0.81412 0.72130 0.75144 0.85081 0.96237 0.89579 0.07591 0.23183 0.15929 1.17443 0.81399 0.75713 0.39208 0.82217 0.90522 0.84326 0.06050 -0.17753 -0.03132 1.17454 0.81394 0.78995 0.36794 0.90134 0.82168 0.78385 -0.01148 0.18146 0.15734 1.17434 0.81392 0.76725 0.36717 0.87039 0.91416 0.80960 -0.03205 0.01756 0.15281 1.17441 0.81407 0.75359 0.54638 0.84228 0.90341 0.86294 0.15671 0.13559 0.21022 1.17439 0.81405 0.75291 0.55799 0.84171 0.92391 0.84593 0.13904 0.21308 0.10273 1.17436 0.81394 0.77379 0.33667 0.89404 0.86506 0.83238 -0.03849 0.09353 0.14169 1.17442 0.81416 0.75629 0.51945 0.83815 0.91938 0.84459 0.13780 0.14089 0.07828 1.17442 0.81415 0.75615 0.52110 0.83620 0.90829 0.85771 0.11768 0.06341 0.17421 1.17439 0.81400 0.75751 0.55292 0.87782 0.92846 0.80746 0.02715 0.11236 0.18800 1.17442 0.81401 0.76916 0.55292 0.84719 0.93324 0.80014 0.14716 0.19243 0.17829 1.17442 0.81418 0.75572 0.53324 0.84841 0.89594 0.85702 0.19417 0.00704 0.15950 1.17445 0.81418 0.77038 0.50412 0.93202 0.84627 0.79606 0.16830 0.11946 0.18288 0.50660 0.25257 0.50910 0.25771 0.51574 0.24858 0.51297 0.22527 0.51591 0.25722 0.51580 0.25665 0.50691 0.22941 0.51103 0.21251 0.51578 0.25475 0.51418 0.22960 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 N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.006111 -0.053413 -0.069070 0.005383 -0.637035 0.440069 0.019443 0.144856 -0.399586 -0.365737 0.113038 -0.223404 -0.223304 -0.240076 -0.408979 -0.239659 -0.308118 0.240825 0.233197 0.235683 0.261761 0.226867 0.227550 0.263672 0.276460 0.229468 0.256223 0.00000 6.78232656e-02 1.35633759e-01 -5.29283351e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1724 0.3447 -0.1345 0.4082 -92.4064 -102.5534 -93.6534 8.3493 0.7422 1.5749 3.7980 -6.3490 2.5510 8.3493 0.7422 1.5749 -7.1029 17.8377 -0.6710 26.9593 -28.9943 -51.6603 -1.2967 -6.5151 4.1925 -4.0092 -5288.1431 -843.9020 -557.6509 252.0949 -36.6026 -2.0980 -17.9795 -10.8079 -31.5829 -1031.3252 -895.4946 -220.0061 28.4710 -18.7355 -11.7487 0 -719.3757853 9.446E-9 7.402E-6 2.8236886,-4.7203102,1.8966215,6.2074774,0.551796,1.1709127 C01 [X(C13H10N4)] 0.0678233 0.1356338 -0.0529283 @ 0.000013396 -0.000022031 0.000001521 0.000000687 -0.000003413 -0.000004139 0.000014404 0.000012099 0.000002589 -0.000002941 -0.000011389 0.000000010 0.000002257 -0.000014155 0.000008844 0.000002074 0.000018963 0.000009048 -0.000015913 0.000004411 -0.000011187 -0.000008666 0.000006620 -0.000001901 -0.000009181 -0.000007016 0.000001618 0.000012814 -0.000008507 -0.000010856 0.000000466 -0.000005871 0.000001051 0.000003590 -0.000003886 -0.000004351 -0.000009854 0.000001178 0.000001325 0.000001904 -0.000001169 0.000002195 0.000002486 -0.000009542 0.000006177 0.000001677 0.000014902 -0.000000276 0.000005481 0.000016812 0.000008232 -0.000000723 -0.000005174 -0.000011113 0.000000968 -0.000000402 -0.000003077 -0.000000007 -0.000001959 0.000003305 -0.000011051 0.000004839 -0.000005052 -0.000000489 0.000004000 0.000005826 0.000000255 0.000004997 -0.000004314 -0.000000303 0.000001763 -0.000002974 -0.000001001 -0.000004379 0.000004020 -0.000000001 0.000008006 0.000000376 -0.000002330 0.000000304 0.000003105 212.1658999999999 AuxInfo=1/0/N:16,12,13,9,10,14,17,5,15,6,11,8,7,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2/rA:27N2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;s5;s1s2s5;s1;s6;s6;s3s8;s9;s10;s11;s4s8;s12s13;s4s14;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000041370 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1658999999999 0 1 AuxInfo=1/0/N:16,12,13,9,10,14,17,5,15,6,11,8,7,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2/rA:27N2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;s5;s1s2s5;s1;s6;s6;s3s8;s9;s10;s11;s4s8;s12s13;s4s14;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16810.inp" -scrdir="/scratch/" chk=000041370-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 000041370 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000116 0.000032 0.083528 0.032692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.766428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.5459540458 190 448 190 58 58 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 27 27 27 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 0 212.1658999999999 AuxInfo=1/0/N:16,12,13,9,10,14,17,5,15,6,11,8,7,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2/rA:27N2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;s5;s1s2s5;s1;s6;s6;s3s8;s9;s10;s11;s4s8;s12s13;s4s14;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.462984 0.000000 2.865618 1.343183 0.000000 3.698104 5.020884 4.247902 0.000000 2.475011 2.471190 3.719162 6.137510 0.000000 3.367717 3.208618 4.398337 6.850444 1.533729 0.000000 1.348446 1.421577 2.387605 4.754519 1.511898 2.516342 0.000000 1.385870 2.773967 2.473371 2.441201 3.719717 4.519588 2.313400 0.000000 3.927452 4.436201 5.514150 7.255937 2.561504 1.416649 3.498487 5.120012 0.000000 4.277979 3.316271 4.424421 7.479149 2.562570 1.418706 3.223756 5.189483 2.444982 0.000000 2.452924 2.355826 1.405645 2.842319 4.208499 4.942964 2.700253 1.437417 5.805817 5.249494 0.000000 5.139718 5.452823 6.455399 8.206206 3.864088 2.457455 4.707562 6.202006 1.414103 2.825284 6.788135 0.000000 5.410387 4.586000 5.551505 8.402492 3.862828 2.456487 4.505065 6.257586 2.823047 1.412601 6.316942 2.445151 0.000000 3.741145 3.662084 2.451351 2.460527 5.634063 6.315220 4.125434 2.468834 7.129194 6.528845 1.425712 8.030864 7.501155 0.000000 2.458634 4.206755 3.761232 1.346335 4.932189 5.678651 3.650549 1.434883 6.032246 6.451257 2.463097 7.060833 7.420248 2.807353 0.000000 5.778527 5.518581 6.475390 8.740041 4.375971 2.842251 5.121974 6.707728 2.450493 2.451582 7.016739 1.413737 1.414895 8.202441 7.697731 0.000000 4.166283 4.775057 3.709046 1.390698 6.405065 7.097703 4.914303 2.780576 7.711422 7.489347 2.419387 8.616565 8.416627 1.397862 2.349573 8.944391 0.000000 3.283802 2.582310 3.898219 6.824686 1.104283 2.171959 2.132071 4.397916 3.354963 2.773542 4.646022 4.548511 4.136434 6.046211 5.687597 4.863624 6.951748 0.000000 2.568442 3.354582 4.488322 6.224888 1.102107 2.176727 2.130155 3.935442 2.655919 3.457516 4.722163 4.062494 4.624791 6.121964 4.931510 4.869501 6.704676 1.796584 0.000000 3.786454 4.842820 5.876780 7.067166 2.760309 2.178113 3.661666 5.046905 1.096583 3.438970 5.965301 2.179174 3.919626 7.279312 5.780303 3.443045 7.701824 3.646134 2.406755 0.000000 4.400082 2.822541 3.900031 7.458285 2.755822 2.176385 3.172393 5.160677 3.436143 1.096096 4.954555 3.921324 2.181807 6.187463 6.524337 3.446252 7.291069 2.634720 3.802650 4.341491 0.000000 5.816382 6.424892 7.383968 8.719353 4.737839 3.447541 5.567556 6.870632 2.177501 3.921128 7.585314 1.095852 3.439884 8.789332 7.570410 2.179849 9.249650 5.477247 4.746714 2.505807 5.017160 0.000000 6.237959 5.080618 5.935500 9.045631 4.736796 3.446833 5.261795 6.959869 3.918882 2.175455 6.823507 3.439360 1.095842 7.913573 8.158841 2.180359 8.916298 4.862835 5.587970 5.015461 2.509799 4.347428 0.000000 4.631585 4.017699 2.682666 3.453840 6.251551 6.879818 4.780922 3.461337 7.805637 6.893073 2.184978 8.642879 7.826699 1.093762 3.901001 8.656134 2.188076 6.532186 6.859260 8.067018 6.411728 9.461731 8.100898 0.000000 2.699811 4.873298 4.654948 2.097290 5.084387 5.805059 4.032939 2.189941 5.931590 6.757911 3.457236 6.970201 7.684010 3.902775 1.095491 7.783142 3.339680 5.928456 4.858152 5.494753 6.977271 7.346394 8.518793 4.996353 0.000000 6.798770 6.523250 7.414333 9.596961 5.471727 3.938005 6.183224 7.668417 3.444088 3.444724 7.945934 2.180930 2.182217 9.066051 8.603177 1.095758 9.786757 5.938457 5.944789 4.348747 4.352450 2.513417 2.514139 9.482610 8.676740 0.000000 5.258515 5.771404 4.619238 2.101639 7.490935 8.159703 5.994412 3.873334 8.764513 8.494658 3.427816 9.623709 9.376885 2.176008 3.308354 9.911899 1.094358 8.014966 7.797774 8.761599 8.264966 10.238154 9.822396 2.549909 4.192977 10.715309 0.000000 C13H10N4 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 0 212.1658999999999 AuxInfo=1/0/N:16,12,13,9,10,14,17,5,15,6,11,8,7,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2/rA:27N2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;s5;s1s2s5;s1;s6;s6;s3s8;s9;s10;s11;s4s8;s12s13;s4s14;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1537550 0.2382647 0.2260149 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= 7503 NPrTT= 39168 LenC2= 6691 LenP2D= 22509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.11D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -719.198079304672 -719.183439298259 0.014640006413 -717.580352990374 1.603086307885 -719.229286208480 -1.648933218105 -719.335426484542 -0.106140276062 -719.364622693937 -0.029196209395 -719.374462118122 -0.009839424185 -719.375617942152 -0.001155824030 -719.375707723224 -0.000089781072 -719.375733819808 -0.000026096583 -719.375737930420 -0.000004110612 -719.375744683639 -0.000006753219 -719.375749661514 -0.000004977875 -719.375751940975 -0.000002279462 -719.375731860032 0.000020080943 -719.375731966766 -0.000000106734 -719.375731965017 0.000000001749 -719.375732109988 -0.000000144971 -719.375732123553 -0.000000013564 -719.375732123706 -0.000000000153 -719.375732123774 -0.000000000068 -719.375732123801 -0.000000000027 -719.375732124 22 7.159360140124e+02 -3.759273466280e+03 1.280415766098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121608. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.11D-15 1.19D-09 XBig12= 5.10D+02 1.22D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.11D-15 1.19D-09 XBig12= 1.78D+02 2.07D+00. 81 vectors produced by pass 2 Test12= 9.11D-15 1.19D-09 XBig12= 1.08D+00 1.16D-01. 81 vectors produced by pass 3 Test12= 9.11D-15 1.19D-09 XBig12= 8.45D-04 3.57D-03. 70 vectors produced by pass 4 Test12= 9.11D-15 1.19D-09 XBig12= 2.24D-07 6.90D-05. 13 vectors produced by pass 5 Test12= 9.11D-15 1.19D-09 XBig12= 1.88D-11 6.57D-07. 3 vectors produced by pass 6 Test12= 9.11D-15 1.19D-09 XBig12= 3.52D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.572 -3.392 158.210 6.201 7.456 109.581 404.510 -24.641 393.170 30.443 21.764 215.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1512.800S Tue May 9 08:49:06 2017 -14.07620 -14.06708 -14.04704 -14.03331 -10.00250 -9.98756 -9.98337 -9.96851 -9.96669 -9.94869 -9.92467 -9.92099 -9.91000 -9.90931 -9.90916 -9.90887 -9.90604 -0.98466 -0.90039 -0.88392 -0.79980 -0.78022 -0.73827 -0.70838 -0.68064 -0.67602 -0.65482 -0.60725 -0.59800 -0.55008 -0.53612 -0.53413 -0.50832 -0.48387 -0.46398 -0.43669 -0.43315 -0.42790 -0.41578 -0.41068 -0.40334 -0.38168 -0.37647 -0.37458 -0.36445 -0.35351 -0.33884 -0.32277 -0.31105 -0.30320 -0.29360 -0.29057 -0.27946 -0.25816 -0.23349 -0.22888 -0.22405 -0.20266 -0.14847 -0.10116 -0.06820 -0.04243 -0.04005 -0.01747 0.07672 0.08014 0.08989 0.09507 0.10179 0.11293 0.12353 0.12677 0.12921 0.13516 0.13943 0.14231 0.14641 0.15634 0.15973 0.17384 0.17972 0.19601 0.21102 0.21716 0.22164 0.23044 0.23856 0.24496 0.25477 0.26552 0.26954 0.27673 0.28248 0.28913 0.29645 0.30238 0.30609 0.31479 0.32151 0.33042 0.33544 0.34301 0.34761 0.34829 0.35885 0.36650 0.36890 0.38305 0.38486 0.39228 0.39489 0.40227 0.40573 0.40912 0.41613 0.43109 0.43411 0.43741 0.45410 0.46493 0.47516 0.48691 0.49978 0.51387 0.52077 0.53989 0.55052 0.55977 0.57249 0.59043 0.59469 0.60735 0.61828 0.62298 0.63200 0.64226 0.64376 0.66996 0.67312 0.69349 0.72090 0.73259 0.74999 0.79938 0.82952 0.84534 0.87725 0.89581 0.90653 0.91153 0.92192 0.93247 0.94222 0.97424 0.98091 0.99832 1.04087 1.07729 1.08218 1.12327 1.12648 1.13783 1.16585 1.20687 1.24742 1.28908 1.30223 1.31682 1.36066 1.43176 1.45172 1.48401 1.50710 22.27027 22.31500 22.46454 22.49338 22.54963 22.55119 22.56444 22.61892 22.63569 22.66015 22.66982 22.67744 22.77457 31.40116 31.47740 31.50960 31.53573 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 N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.006380 -0.053558 -0.069126 0.005294 -0.637028 0.440166 0.019935 0.144918 -0.399701 -0.365858 0.113047 -0.223399 -0.223288 -0.240101 -0.408968 -0.239645 -0.308066 0.240796 0.233196 0.235712 0.261808 0.226864 0.227546 0.263661 0.276475 0.229475 0.256225 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 N N N N C C C C C C C C C C C C C -0.006380 -0.053558 -0.069126 0.005294 -0.163036 0.440166 0.019935 0.144918 -0.163989 -0.104051 0.113047 0.003464 0.004259 0.023560 -0.132493 -0.010170 -0.051841 0.00000 6.96647092e-02 1.16242541e-01 -8.64015356e-02 2.28571656e+02 -3.39189300e+00 1.58209606e+02 6.20144485e+00 7.45645762e+00 1.09580875e+02 -12.2225 -7.0066 -0.0005 -0.0004 0.0006 4.4972 14.6306 21.9087 40.3076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5482 21.8656 40.3046 101.5119 162.9708 197.1140 216.0517 275.5759 332.2923 387.2963 403.4588 422.5344 444.5743 459.7373 491.3101 501.7278 522.9567 596.8033 616.2958 625.5504 697.4529 702.8679 730.8184 757.7576 779.0565 801.8694 830.5813 838.2446 844.8483 855.4273 898.6489 922.7028 929.5240 951.7110 973.5232 979.3328 989.6637 997.2981 1007.8370 1026.6934 1054.7731 1085.0662 1148.0771 1168.0519 1172.9015 1188.8643 1198.2562 1210.8230 1223.2828 1275.7076 1288.6625 1310.6409 1331.1585 1354.6518 1382.7790 1413.1743 1433.9070 1440.3326 1449.8709 1470.0556 1482.8687 1513.4235 1571.7057 1594.2866 1610.6334 3023.8008 3095.9756 3122.0546 3127.8089 3139.4032 3145.3536 3149.1661 3154.8306 3164.6156 3178.6910 3.9118 6.5048 5.1750 5.8668 9.6486 4.8369 4.8408 4.6946 2.3411 7.3190 2.8302 3.9175 4.0071 3.5585 5.4304 8.8038 5.5342 5.1797 6.3720 9.0797 5.1702 2.1417 2.1568 5.7928 3.3678 3.6515 2.1844 4.3931 2.0500 1.2539 5.5315 1.6303 1.5658 2.2871 1.4265 1.3935 5.7716 1.3365 2.2174 2.2690 4.3807 1.7960 1.7586 2.9097 1.0640 1.1553 2.6516 2.0883 2.5469 2.5038 1.3897 1.6420 1.2856 9.0574 7.9757 3.4406 2.3091 2.1372 1.1998 5.4691 2.2745 6.6972 7.0043 6.0955 6.0467 1.0599 1.1025 1.0852 1.0876 1.0923 1.0921 1.0966 1.0892 1.1017 1.0989 0.0004 0.0018 0.0050 0.0356 0.1510 0.1107 0.1331 0.2101 0.1523 0.6468 0.2714 0.4121 0.4666 0.4431 0.7723 1.3057 0.8917 1.0870 1.4260 2.0934 1.4818 0.6234 0.6787 1.9598 1.2043 1.3833 0.8879 1.8187 0.8621 0.5406 2.6319 0.8178 0.7971 1.2205 0.7966 0.7874 3.3306 0.7832 1.3270 1.4092 2.8715 1.2459 1.3657 2.3390 0.8624 0.9620 2.2432 1.8039 2.2455 2.4008 1.3597 1.6619 1.3422 9.7928 8.9851 4.0484 2.7973 2.6123 1.4860 6.9636 2.9468 9.0378 10.1943 9.1284 9.2418 5.7100 6.2260 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